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/8uys-94c4bc0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uys-94c4bc0d/inputs/seq.fa: 1 curr_seq: _GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC 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 124 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: 625 n_atoms_counter: 625 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((...(((.(((((((((((..((((((..((((......))))...))))))......)))(((((((.((......)))))))))(((....)))))))))))))).)))))))._ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 33, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 32, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 31, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 30, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 26, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 25, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 24, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 96, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 95, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 94, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 23, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 22, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 21, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 20, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 19, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 18, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 17, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 16, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 14, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 13, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 12, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 8, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 7, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 4, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 3, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 2, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 1, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 0, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 122 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 124.000000 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/8uys-94c4bc0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uys-94c4bc0d/inputs/seq.fa: 1 curr_seq: _GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC 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 124 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: 625 n_atoms_counter: 625 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((...(((.(((((((((((..((((((..((((......))))...))))))......)))(((((((.((......)))))))))(((....)))))))))))))).)))))))._ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 33, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 32, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 31, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 30, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 26, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 25, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 24, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 96, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 95, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 94, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 23, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 22, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 21, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 20, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 19, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 18, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 17, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 16, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 14, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 13, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 12, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 8, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 7, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 4, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 3, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 2, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 1, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 0, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 122 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 124.000000 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/8uys-94c4bc0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uys-94c4bc0d/inputs/seq.fa: 1 curr_seq: _GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC 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 124 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: 625 n_atoms_counter: 625 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((...(((.(((((((((((..((((((..((((......))))...))))))......)))(((((((.((......)))))))))(((....)))))))))))))).)))))))._ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 33, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 32, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 31, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 30, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 26, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 25, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 24, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 96, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 95, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 94, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 23, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 22, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 21, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 20, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 19, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 18, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 17, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 16, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 14, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 13, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 12, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 8, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 7, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 4, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 3, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 2, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 1, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 0, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 122 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 124.000000 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/8uys-94c4bc0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uys-94c4bc0d/inputs/seq.fa: 1 curr_seq: _GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC 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 124 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: 625 n_atoms_counter: 625 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((...(((.(((((((((((..((((((..((((......))))...))))))......)))(((((((.((......)))))))))(((....)))))))))))))).)))))))._ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 33, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 32, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 31, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 30, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 26, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 25, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 24, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 96, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 95, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 94, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 23, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 22, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 21, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 20, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 19, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 18, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 17, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 16, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 14, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 13, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 12, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 8, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 7, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 4, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 3, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 2, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 1, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 0, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 122 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 124.000000 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/8uys-94c4bc0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uys-94c4bc0d/inputs/seq.fa: 1 curr_seq: _GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC 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 124 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: 625 n_atoms_counter: 625 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((...(((.(((((((((((..((((((..((((......))))...))))))......)))(((((((.((......)))))))))(((....)))))))))))))).)))))))._ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 33, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 32, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 31, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 30, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 26, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 25, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 24, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 96, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 95, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 94, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 23, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 22, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 21, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 20, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 19, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 18, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 17, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 16, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 14, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 13, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 12, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 8, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 7, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 4, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 3, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 2, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 1, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 0, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 122 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 124.000000 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/8uys-94c4bc0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uys-94c4bc0d/inputs/seq.fa: 1 curr_seq: _GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC 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 124 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: 625 n_atoms_counter: 625 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((...(((.(((((((((((..((((((..((((......))))...))))))......)))(((((((.((......)))))))))(((....)))))))))))))).)))))))._ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 33, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 32, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 31, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 30, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 26, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 25, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 24, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 96, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 95, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 94, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 23, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 22, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 21, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 20, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 19, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 18, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 17, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 16, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 14, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 13, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 12, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 8, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 7, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 4, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 3, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 2, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 1, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 0, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 122 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 124.000000 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/8uys-94c4bc0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uys-94c4bc0d/inputs/seq.fa: 1 curr_seq: _GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC 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 124 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: 625 n_atoms_counter: 625 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((...(((.(((((((((((..((((((..((((......))))...))))))......)))(((((((.((......)))))))))(((....)))))))))))))).)))))))._ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 33, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 32, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 31, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 30, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 26, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 25, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 24, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 96, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 95, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 94, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 23, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 22, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 21, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 20, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 19, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 18, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 17, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 16, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 14, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 13, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 12, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 8, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 7, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 4, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 3, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 2, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 1, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 0, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 122 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 124.000000 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/8uys-94c4bc0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uys-94c4bc0d/inputs/seq.fa: 1 curr_seq: _GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC 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 124 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: 625 n_atoms_counter: 625 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((...(((.(((((((((((..((((((..((((......))))...))))))......)))(((((((.((......)))))))))(((....)))))))))))))).)))))))._ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 33, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 32, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 31, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 30, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 26, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 25, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 24, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 96, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 95, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 94, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 23, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 22, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 21, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 20, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 19, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 18, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 17, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 16, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 14, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 13, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 12, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 8, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 7, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 4, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 3, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 2, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 1, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 0, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 122 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 124.000000 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/8uys-94c4bc0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uys-94c4bc0d/inputs/seq.fa: 1 curr_seq: _GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC 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 124 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: 625 n_atoms_counter: 625 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((...(((.(((((((((((..((((((..((((......))))...))))))......)))(((((((.((......)))))))))(((....)))))))))))))).)))))))._ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 33, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 32, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 31, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 30, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 26, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 25, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 24, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 96, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 95, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 94, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 23, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 22, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 21, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 20, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 19, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 18, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 17, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 16, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 14, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 13, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 12, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 8, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 7, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 4, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 3, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 2, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 1, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 0, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 122 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 124.000000 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/8uys-94c4bc0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uys-94c4bc0d/inputs/seq.fa: 1 curr_seq: _GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAGAUGGAGAGCCUUGUCCC 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 124 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: 625 n_atoms_counter: 625 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((...(((.(((((((((((..((((((..((((......))))...))))))......)))(((((((.((......)))))))))(((....)))))))))))))).)))))))._ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 33, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 32, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 31, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 30, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 26, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 25, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 24, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 96, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 95, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 94, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 23, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 22, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 21, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 20, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 19, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 18, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 17, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 16, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 14, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 13, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 12, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 8, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 7, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 4, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 3, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 2, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 1, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 0, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 122 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 124.000000 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: 2808.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2808.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671569 (E_RNA) where: Base-Base interactions energy: 1.135 where: short stacking energy: 1.135 Base-Backbone interact. energy: -0.000 local terms energy: -482.806747 where: bonds (distance) C4'-P energy: -120.476 bonds (distance) P-C4' energy: -111.832 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 3289.996 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 2808.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2808.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671569 (E_RNA) where: Base-Base interactions energy: 1.135 where: short stacking energy: 1.135 Base-Backbone interact. energy: -0.000 local terms energy: -482.806747 where: bonds (distance) C4'-P energy: -120.476 bonds (distance) P-C4' energy: -111.832 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 3289.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 2808.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2808.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671569 (E_RNA) where: Base-Base interactions energy: 1.135 where: short stacking energy: 1.135 Base-Backbone interact. energy: -0.000 local terms energy: -482.806747 where: bonds (distance) C4'-P energy: -120.476 bonds (distance) P-C4' energy: -111.832 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 3289.996 (S_DIST_RNA) chem. 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: 2808.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2808.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671569 (E_RNA) where: Base-Base interactions energy: 1.135 where: short stacking energy: 1.135 Base-Backbone interact. energy: -0.000 local terms energy: -482.806747 where: bonds (distance) C4'-P energy: -120.476 bonds (distance) P-C4' energy: -111.832 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 3289.996 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 2808.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2808.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671569 (E_RNA) where: Base-Base interactions energy: 1.135 where: short stacking energy: 1.135 Base-Backbone interact. energy: -0.000 local terms energy: -482.806747 where: bonds (distance) C4'-P energy: -120.476 bonds (distance) P-C4' energy: -111.832 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 3289.996 (S_DIST_RNA) chem. 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: 2808.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2808.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671569 (E_RNA) where: Base-Base interactions energy: 1.135 where: short stacking energy: 1.135 Base-Backbone interact. energy: -0.000 local terms energy: -482.806747 where: bonds (distance) C4'-P energy: -120.476 bonds (distance) P-C4' energy: -111.832 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 3289.996 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 2808.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2808.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671569 (E_RNA) where: Base-Base interactions energy: 1.135 where: short stacking energy: 1.135 Base-Backbone interact. energy: -0.000 local terms energy: -482.806747 where: bonds (distance) C4'-P energy: -120.476 bonds (distance) P-C4' energy: -111.832 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 3289.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 2808.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2808.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671569 (E_RNA) where: Base-Base interactions energy: 1.135 where: short stacking energy: 1.135 Base-Backbone interact. energy: -0.000 local terms energy: -482.806747 where: bonds (distance) C4'-P energy: -120.476 bonds (distance) P-C4' energy: -111.832 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 3289.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 2808.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2808.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671569 (E_RNA) where: Base-Base interactions energy: 1.135 where: short stacking energy: 1.135 Base-Backbone interact. energy: -0.000 local terms energy: -482.806747 where: bonds (distance) C4'-P energy: -120.476 bonds (distance) P-C4' energy: -111.832 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 3289.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 2808.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2808.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671569 (E_RNA) where: Base-Base interactions energy: 1.135 where: short stacking energy: 1.135 Base-Backbone interact. energy: -0.000 local terms energy: -482.806747 where: bonds (distance) C4'-P energy: -120.476 bonds (distance) P-C4' energy: -111.832 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 3289.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -940.570476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.570476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.438508 (E_RNA) where: Base-Base interactions energy: -664.086 where: short stacking energy: -250.524 Base-Backbone interact. energy: 2.731 local terms energy: -323.083059 where: bonds (distance) C4'-P energy: -79.850 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -84.298 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 43.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -867.761703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.761703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.488810 (E_RNA) where: Base-Base interactions energy: -593.412 where: short stacking energy: -260.265 Base-Backbone interact. energy: -0.915 local terms energy: -303.161386 where: bonds (distance) C4'-P energy: -73.938 bonds (distance) P-C4' energy: -72.202 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: 29.727 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -885.229033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.229033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.722237 (E_RNA) where: Base-Base interactions energy: -594.597 where: short stacking energy: -235.973 Base-Backbone interact. energy: -1.424 local terms energy: -314.700382 where: bonds (distance) C4'-P energy: -75.749 bonds (distance) P-C4' energy: -83.281 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 25.493 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1003.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.103128 (E_RNA) where: Base-Base interactions energy: -669.465 where: short stacking energy: -276.610 Base-Backbone interact. energy: -1.177 local terms energy: -345.460974 where: bonds (distance) C4'-P energy: -72.869 bonds (distance) P-C4' energy: -72.434 flat angles C4'-P-C4' energy: -81.670 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: 12.987 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -810.689474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.689474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.725222 (E_RNA) where: Base-Base interactions energy: -523.220 where: short stacking energy: -218.828 Base-Backbone interact. energy: -6.386 local terms energy: -315.119502 where: bonds (distance) C4'-P energy: -75.427 bonds (distance) P-C4' energy: -75.754 flat angles C4'-P-C4' energy: -69.614 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -54.292 Dist. restrs. and SS energy: 34.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -764.607768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.607768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.074970 (E_RNA) where: Base-Base interactions energy: -519.870 where: short stacking energy: -208.471 Base-Backbone interact. energy: -0.977 local terms energy: -261.227929 where: bonds (distance) C4'-P energy: -69.772 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -59.825 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 17.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -673.966817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.966817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.016825 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.796 local terms energy: -259.534669 where: bonds (distance) C4'-P energy: -66.434 bonds (distance) P-C4' energy: -75.671 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 28.050 (S_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: -632.328625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.328625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.586100 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -193.437 Base-Backbone interact. energy: -0.162 local terms energy: -237.225091 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 45.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -628.347333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.347333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.156016 (E_RNA) where: Base-Base interactions energy: -400.035 where: short stacking energy: -158.723 Base-Backbone interact. energy: -1.564 local terms energy: -262.557856 where: bonds (distance) C4'-P energy: -61.258 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -62.815 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 35.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -585.526831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.526831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.661188 (E_RNA) where: Base-Base interactions energy: -397.624 where: short stacking energy: -155.863 Base-Backbone interact. energy: 5.385 local terms energy: -242.421624 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -66.886 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 49.134 (S_DIST_RNA) chem. 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: -1033.618707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.618707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.795269 (E_RNA) where: Base-Base interactions energy: -732.695 where: short stacking energy: -289.704 Base-Backbone interact. energy: -2.835 local terms energy: -335.264738 where: bonds (distance) C4'-P energy: -73.076 bonds (distance) P-C4' energy: -76.740 flat angles C4'-P-C4' energy: -76.712 flat angles P-C4'-P energy: -50.397 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 37.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1007.737356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.737356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.736079 (E_RNA) where: Base-Base interactions energy: -692.475 where: short stacking energy: -289.588 Base-Backbone interact. energy: -0.724 local terms energy: -334.536536 where: bonds (distance) C4'-P energy: -86.593 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: 19.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -969.557079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.557079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.375155 (E_RNA) where: Base-Base interactions energy: -672.930 where: short stacking energy: -246.758 Base-Backbone interact. energy: -0.691 local terms energy: -320.754158 where: bonds (distance) C4'-P energy: -76.677 bonds (distance) P-C4' energy: -77.488 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 24.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1046.353370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.353370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.234330 (E_RNA) where: Base-Base interactions energy: -726.684 where: short stacking energy: -284.430 Base-Backbone interact. energy: -1.722 local terms energy: -328.828113 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -77.113 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -58.874 tors. eta vs tors. theta energy: -70.375 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -859.829068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.829068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.127576 (E_RNA) where: Base-Base interactions energy: -578.309 where: short stacking energy: -222.438 Base-Backbone interact. energy: -5.146 local terms energy: -301.671991 where: bonds (distance) C4'-P energy: -66.933 bonds (distance) P-C4' energy: -78.990 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 25.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -887.528354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.528354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.520761 (E_RNA) where: Base-Base interactions energy: -627.689 where: short stacking energy: -241.344 Base-Backbone interact. energy: -3.727 local terms energy: -271.104492 where: bonds (distance) C4'-P energy: -64.681 bonds (distance) P-C4' energy: -68.061 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: 14.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -837.798026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.798026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.588665 (E_RNA) where: Base-Base interactions energy: -577.539 where: short stacking energy: -236.043 Base-Backbone interact. energy: -1.110 local terms energy: -291.939036 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -68.927 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -46.533 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 32.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -825.763128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.763128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.612046 (E_RNA) where: Base-Base interactions energy: -579.232 where: short stacking energy: -240.450 Base-Backbone interact. energy: 0.678 local terms energy: -275.057880 where: bonds (distance) C4'-P energy: -64.483 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 27.849 (S_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: -706.325337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.325337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.820369 (E_RNA) where: Base-Base interactions energy: -479.997 where: short stacking energy: -183.248 Base-Backbone interact. energy: -0.043 local terms energy: -260.780477 where: bonds (distance) C4'-P energy: -64.073 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 34.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -742.509563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.509563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.346260 (E_RNA) where: Base-Base interactions energy: -521.293 where: short stacking energy: -197.900 Base-Backbone interact. energy: -0.113 local terms energy: -248.939779 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -67.037 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 27.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1115.616933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.616933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.564751 (E_RNA) where: Base-Base interactions energy: -793.229 where: short stacking energy: -294.463 Base-Backbone interact. energy: -2.326 local terms energy: -355.009556 where: bonds (distance) C4'-P energy: -79.970 bonds (distance) P-C4' energy: -74.517 flat angles C4'-P-C4' energy: -78.344 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: 34.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1141.605753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.605753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.901915 (E_RNA) where: Base-Base interactions energy: -803.610 where: short stacking energy: -339.876 Base-Backbone interact. energy: -0.653 local terms energy: -356.639328 where: bonds (distance) C4'-P energy: -67.735 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -80.764 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -88.132 Dist. restrs. and SS energy: 19.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1087.386687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.386687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.014376 (E_RNA) where: Base-Base interactions energy: -746.532 where: short stacking energy: -300.093 Base-Backbone interact. energy: 0.217 local terms energy: -353.700127 where: bonds (distance) C4'-P energy: -67.917 bonds (distance) P-C4' energy: -76.527 flat angles C4'-P-C4' energy: -73.658 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -81.032 Dist. restrs. and SS energy: 12.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1014.439066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.439066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.515521 (E_RNA) where: Base-Base interactions energy: -715.385 where: short stacking energy: -296.569 Base-Backbone interact. energy: 1.505 local terms energy: -311.636378 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -82.046 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: 11.076 (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: 4 Temperature: 1.100000 Total energy: -978.013340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.013340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.965669 (E_RNA) where: Base-Base interactions energy: -689.012 where: short stacking energy: -258.779 Base-Backbone interact. energy: -1.146 local terms energy: -301.807765 where: bonds (distance) C4'-P energy: -67.787 bonds (distance) P-C4' energy: -75.835 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 13.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -914.707159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.707159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.226174 (E_RNA) where: Base-Base interactions energy: -638.665 where: short stacking energy: -261.360 Base-Backbone interact. energy: 6.327 local terms energy: -292.888112 where: bonds (distance) C4'-P energy: -67.649 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 10.519 (S_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: -908.857613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.857613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.904771 (E_RNA) where: Base-Base interactions energy: -662.168 where: short stacking energy: -253.026 Base-Backbone interact. energy: 3.730 local terms energy: -267.467179 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -68.269 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 17.047 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -806.679813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.679813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.662321 (E_RNA) where: Base-Base interactions energy: -549.191 where: short stacking energy: -228.418 Base-Backbone interact. energy: -2.671 local terms energy: -279.800274 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -60.646 flat angles C4'-P-C4' energy: -73.564 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -59.960 Dist. restrs. and SS energy: 24.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -967.739142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.739142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.873059 (E_RNA) where: Base-Base interactions energy: -664.647 where: short stacking energy: -266.515 Base-Backbone interact. energy: -2.302 local terms energy: -316.924143 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -71.746 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -65.996 Dist. restrs. and SS energy: 16.134 (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: 4 Temperature: 1.350000 Total energy: -776.498833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.498833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.683790 (E_RNA) where: Base-Base interactions energy: -533.049 where: short stacking energy: -215.143 Base-Backbone interact. energy: -2.937 local terms energy: -269.697738 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -56.132 Dist. restrs. and SS energy: 29.185 (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: 5 Temperature: 0.900000 Total energy: -1139.064768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.064768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.972521 (E_RNA) where: Base-Base interactions energy: -828.956 where: short stacking energy: -298.195 Base-Backbone interact. energy: -2.676 local terms energy: -342.340874 where: bonds (distance) C4'-P energy: -79.285 bonds (distance) P-C4' energy: -72.144 flat angles C4'-P-C4' energy: -69.878 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: 34.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1185.479579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.479579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.269543 (E_RNA) where: Base-Base interactions energy: -829.768 where: short stacking energy: -343.990 Base-Backbone interact. energy: -1.983 local terms energy: -373.519232 where: bonds (distance) C4'-P energy: -66.709 bonds (distance) P-C4' energy: -78.789 flat angles C4'-P-C4' energy: -78.638 flat angles P-C4'-P energy: -54.761 tors. eta vs tors. theta energy: -94.621 Dist. restrs. and SS energy: 19.790 (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: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1123.928384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.928384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.052102 (E_RNA) where: Base-Base interactions energy: -786.722 where: short stacking energy: -301.488 Base-Backbone interact. energy: -2.977 local terms energy: -350.353199 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -71.684 flat angles C4'-P-C4' energy: -79.473 flat angles P-C4'-P energy: -60.157 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: 16.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1057.317078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.317078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.710944 (E_RNA) where: Base-Base interactions energy: -724.827 where: short stacking energy: -283.411 Base-Backbone interact. energy: -2.389 local terms energy: -344.494940 where: bonds (distance) C4'-P energy: -78.777 bonds (distance) P-C4' energy: -78.807 flat angles C4'-P-C4' energy: -72.912 flat angles P-C4'-P energy: -47.420 tors. eta vs tors. theta energy: -66.579 Dist. restrs. and SS energy: 14.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1061.521839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.521839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.584741 (E_RNA) where: Base-Base interactions energy: -734.142 where: short stacking energy: -291.846 Base-Backbone interact. energy: -1.596 local terms energy: -333.846988 where: bonds (distance) C4'-P energy: -78.282 bonds (distance) P-C4' energy: -73.184 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: 8.063 (S_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: 5 Temperature: 1.150000 Total energy: -930.130107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.130107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.720110 (E_RNA) where: Base-Base interactions energy: -652.751 where: short stacking energy: -241.665 Base-Backbone interact. energy: -0.271 local terms energy: -289.698242 where: bonds (distance) C4'-P energy: -66.387 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 12.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -936.375076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.375076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.588622 (E_RNA) where: Base-Base interactions energy: -630.723 where: short stacking energy: -249.445 Base-Backbone interact. energy: -1.650 local terms energy: -318.215531 where: bonds (distance) C4'-P energy: -73.375 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -67.152 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -74.580 Dist. restrs. and SS energy: 14.214 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1017.977140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.977140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.583007 (E_RNA) where: Base-Base interactions energy: -715.031 where: short stacking energy: -304.384 Base-Backbone interact. energy: 0.443 local terms energy: -319.994895 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -69.559 flat angles P-C4'-P energy: -44.672 tors. eta vs tors. theta energy: -83.179 Dist. restrs. and SS energy: 16.606 (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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -824.695050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.695050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.520498 (E_RNA) where: Base-Base interactions energy: -581.170 where: short stacking energy: -224.101 Base-Backbone interact. energy: 0.020 local terms energy: -261.370839 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -65.487 flat angles C4'-P-C4' energy: -61.294 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 17.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -873.777512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.777512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.127738 (E_RNA) where: Base-Base interactions energy: -615.060 where: short stacking energy: -237.195 Base-Backbone interact. energy: 1.211 local terms energy: -286.279172 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -64.505 Dist. restrs. and SS energy: 26.350 (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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1250.627779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.627779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.217499 (E_RNA) where: Base-Base interactions energy: -852.607 where: short stacking energy: -347.886 Base-Backbone interact. energy: 0.217 local terms energy: -412.827297 where: bonds (distance) C4'-P energy: -78.772 bonds (distance) P-C4' energy: -90.319 flat angles C4'-P-C4' energy: -84.857 flat angles P-C4'-P energy: -61.728 tors. eta vs tors. theta energy: -97.151 Dist. restrs. and SS energy: 14.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1123.299632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.299632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.354814 (E_RNA) where: Base-Base interactions energy: -791.949 where: short stacking energy: -290.999 Base-Backbone interact. energy: -5.045 local terms energy: -353.360910 where: bonds (distance) C4'-P energy: -85.228 bonds (distance) P-C4' energy: -79.765 flat angles C4'-P-C4' energy: -69.648 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: 27.055 (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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1110.321344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.321344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.371774 (E_RNA) where: Base-Base interactions energy: -768.079 where: short stacking energy: -295.777 Base-Backbone interact. energy: -0.269 local terms energy: -357.023882 where: bonds (distance) C4'-P energy: -69.728 bonds (distance) P-C4' energy: -71.759 flat angles C4'-P-C4' energy: -89.835 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -74.481 Dist. restrs. and SS energy: 15.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1126.534677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.534677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.698247 (E_RNA) where: Base-Base interactions energy: -815.804 where: short stacking energy: -313.154 Base-Backbone interact. energy: -1.671 local terms energy: -320.222342 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -71.365 flat angles C4'-P-C4' energy: -66.484 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: 11.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1089.058480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.058480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.049221 (E_RNA) where: Base-Base interactions energy: -778.377 where: short stacking energy: -300.357 Base-Backbone interact. energy: 0.234 local terms energy: -317.905957 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -76.760 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -69.336 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -986.858591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.858591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.976412 (E_RNA) where: Base-Base interactions energy: -691.483 where: short stacking energy: -266.793 Base-Backbone interact. energy: -0.125 local terms energy: -305.367925 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -66.325 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -67.104 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1071.856972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.856972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.429688 (E_RNA) where: Base-Base interactions energy: -755.564 where: short stacking energy: -284.476 Base-Backbone interact. energy: -0.824 local terms energy: -322.042007 where: bonds (distance) C4'-P energy: -70.716 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -74.225 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -76.901 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -955.438051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.438051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.023817 (E_RNA) where: Base-Base interactions energy: -649.927 where: short stacking energy: -253.720 Base-Backbone interact. energy: -2.407 local terms energy: -317.690014 where: bonds (distance) C4'-P energy: -63.907 bonds (distance) P-C4' energy: -72.709 flat angles C4'-P-C4' energy: -66.250 flat angles P-C4'-P energy: -47.671 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 14.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -859.165432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.165432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.108656 (E_RNA) where: Base-Base interactions energy: -589.015 where: short stacking energy: -238.064 Base-Backbone interact. energy: -2.784 local terms energy: -283.309513 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -66.303 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: 15.943 (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: 6 Temperature: 1.350000 Total energy: -880.692658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.692658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.333983 (E_RNA) where: Base-Base interactions energy: -628.861 where: short stacking energy: -265.165 Base-Backbone interact. energy: -0.946 local terms energy: -283.526650 where: bonds (distance) C4'-P energy: -59.916 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -64.742 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 32.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1255.704581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.704581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.852844 (E_RNA) where: Base-Base interactions energy: -880.860 where: short stacking energy: -356.019 Base-Backbone interact. energy: -1.406 local terms energy: -388.586591 where: bonds (distance) C4'-P energy: -77.315 bonds (distance) P-C4' energy: -74.659 flat angles C4'-P-C4' energy: -81.342 flat angles P-C4'-P energy: -58.795 tors. eta vs tors. theta energy: -96.476 Dist. restrs. and SS energy: 15.148 (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: 7 Temperature: 0.950000 Total energy: -1169.245523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.245523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.202425 (E_RNA) where: Base-Base interactions energy: -829.278 where: short stacking energy: -328.640 Base-Backbone interact. energy: 3.358 local terms energy: -364.281986 where: bonds (distance) C4'-P energy: -78.037 bonds (distance) P-C4' energy: -82.820 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -52.046 tors. eta vs tors. theta energy: -77.629 Dist. restrs. and SS energy: 20.957 (S_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: 7 Temperature: 1.000000 Total energy: -1135.977896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.977896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.942935 (E_RNA) where: Base-Base interactions energy: -798.159 where: short stacking energy: -297.101 Base-Backbone interact. energy: -1.639 local terms energy: -342.144331 where: bonds (distance) C4'-P energy: -63.300 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -77.766 flat angles P-C4'-P energy: -55.547 tors. eta vs tors. theta energy: -81.093 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1108.367646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.367646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.227346 (E_RNA) where: Base-Base interactions energy: -803.401 where: short stacking energy: -304.629 Base-Backbone interact. energy: -0.092 local terms energy: -310.733945 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -69.508 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: 5.860 (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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1136.430678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.430678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.966834 (E_RNA) where: Base-Base interactions energy: -813.255 where: short stacking energy: -314.765 Base-Backbone interact. energy: 0.127 local terms energy: -335.839217 where: bonds (distance) C4'-P energy: -75.958 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -74.318 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: 12.536 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1150.356197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.356197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.234696 (E_RNA) where: Base-Base interactions energy: -798.474 where: short stacking energy: -331.478 Base-Backbone interact. energy: -3.042 local terms energy: -358.718678 where: bonds (distance) C4'-P energy: -73.804 bonds (distance) P-C4' energy: -69.280 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -94.414 Dist. restrs. and SS energy: 9.878 (S_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: -1004.220211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.220211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.759290 (E_RNA) where: Base-Base interactions energy: -709.920 where: short stacking energy: -289.999 Base-Backbone interact. energy: 0.000 local terms energy: -310.839308 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -63.544 flat angles C4'-P-C4' energy: -74.927 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: 16.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -959.390538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.390538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.114286 (E_RNA) where: Base-Base interactions energy: -671.324 where: short stacking energy: -280.774 Base-Backbone interact. energy: -1.865 local terms energy: -302.925228 where: bonds (distance) C4'-P energy: -61.713 bonds (distance) P-C4' energy: -67.058 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -65.372 Dist. restrs. and SS energy: 16.724 (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: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -884.104765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.104765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.752414 (E_RNA) where: Base-Base interactions energy: -630.189 where: short stacking energy: -263.701 Base-Backbone interact. energy: -1.699 local terms energy: -278.864610 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -64.279 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 26.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -888.708804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.708804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.364571 (E_RNA) where: Base-Base interactions energy: -629.727 where: short stacking energy: -261.147 Base-Backbone interact. energy: -0.784 local terms energy: -280.853606 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -70.739 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -56.487 Dist. restrs. and SS energy: 22.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1295.967734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.967734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.389195 (E_RNA) where: Base-Base interactions energy: -919.700 where: short stacking energy: -370.002 Base-Backbone interact. energy: -1.935 local terms energy: -387.754386 where: bonds (distance) C4'-P energy: -73.960 bonds (distance) P-C4' energy: -74.356 flat angles C4'-P-C4' energy: -84.585 flat angles P-C4'-P energy: -55.746 tors. eta vs tors. theta energy: -99.108 Dist. restrs. and SS energy: 13.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1201.751397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.751397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.259957 (E_RNA) where: Base-Base interactions energy: -836.848 where: short stacking energy: -338.129 Base-Backbone interact. energy: 2.654 local terms energy: -386.066401 where: bonds (distance) C4'-P energy: -82.331 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -83.995 flat angles P-C4'-P energy: -63.750 tors. eta vs tors. theta energy: -88.632 Dist. restrs. and SS energy: 18.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1163.318096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.318096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.680768 (E_RNA) where: Base-Base interactions energy: -824.907 where: short stacking energy: -309.143 Base-Backbone interact. energy: 2.960 local terms energy: -349.733876 where: bonds (distance) C4'-P energy: -85.072 bonds (distance) P-C4' energy: -75.966 flat angles C4'-P-C4' energy: -70.296 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -68.131 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1146.128505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.128505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.894935 (E_RNA) where: Base-Base interactions energy: -798.227 where: short stacking energy: -322.885 Base-Backbone interact. energy: -1.383 local terms energy: -363.284611 where: bonds (distance) C4'-P energy: -80.727 bonds (distance) P-C4' energy: -77.506 flat angles C4'-P-C4' energy: -81.433 flat angles P-C4'-P energy: -52.361 tors. eta vs tors. theta energy: -71.258 Dist. restrs. and SS energy: 16.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1225.610620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.610620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.017858 (E_RNA) where: Base-Base interactions energy: -879.651 where: short stacking energy: -355.662 Base-Backbone interact. energy: -2.391 local terms energy: -354.976233 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -79.762 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -91.856 Dist. restrs. and SS energy: 11.407 (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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1103.326192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.326192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.456031 (E_RNA) where: Base-Base interactions energy: -794.821 where: short stacking energy: -296.730 Base-Backbone interact. energy: -2.565 local terms energy: -313.070408 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -73.561 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -82.688 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: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1065.008465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.008465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.934309 (E_RNA) where: Base-Base interactions energy: -740.518 where: short stacking energy: -296.509 Base-Backbone interact. energy: -1.983 local terms energy: -333.433503 where: bonds (distance) C4'-P energy: -75.840 bonds (distance) P-C4' energy: -71.651 flat angles C4'-P-C4' energy: -82.251 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -67.433 Dist. restrs. and SS energy: 10.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1001.487091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.487091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.333879 (E_RNA) where: Base-Base interactions energy: -713.091 where: short stacking energy: -273.976 Base-Backbone interact. energy: -0.469 local terms energy: -303.773962 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -73.140 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -72.260 Dist. restrs. and SS energy: 15.847 (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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -991.127717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.127717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.303734 (E_RNA) where: Base-Base interactions energy: -707.263 where: short stacking energy: -277.653 Base-Backbone interact. energy: -3.150 local terms energy: -293.890882 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -68.967 flat angles P-C4'-P energy: -55.772 tors. eta vs tors. theta energy: -80.606 Dist. restrs. and SS energy: 13.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -850.031900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.031900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.218704 (E_RNA) where: Base-Base interactions energy: -614.752 where: short stacking energy: -228.064 Base-Backbone interact. energy: 1.284 local terms energy: -246.751292 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -63.560 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1284.251662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.251662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.358467 (E_RNA) where: Base-Base interactions energy: -914.312 where: short stacking energy: -405.600 Base-Backbone interact. energy: -0.172 local terms energy: -386.874059 where: bonds (distance) C4'-P energy: -77.138 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -86.643 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -105.693 Dist. restrs. and SS energy: 17.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1242.755988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.755988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.149457 (E_RNA) where: Base-Base interactions energy: -881.160 where: short stacking energy: -339.215 Base-Backbone interact. energy: 0.665 local terms energy: -375.655095 where: bonds (distance) C4'-P energy: -77.899 bonds (distance) P-C4' energy: -73.457 flat angles C4'-P-C4' energy: -84.671 flat angles P-C4'-P energy: -50.479 tors. eta vs tors. theta energy: -89.148 Dist. restrs. and SS energy: 13.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1206.326731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.326731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.806009 (E_RNA) where: Base-Base interactions energy: -835.111 where: short stacking energy: -350.518 Base-Backbone interact. energy: -1.880 local terms energy: -374.814884 where: bonds (distance) C4'-P energy: -69.860 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -84.574 flat angles P-C4'-P energy: -52.798 tors. eta vs tors. theta energy: -94.140 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1223.796062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.796062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.334458 (E_RNA) where: Base-Base interactions energy: -845.766 where: short stacking energy: -345.852 Base-Backbone interact. energy: -1.214 local terms energy: -382.354456 where: bonds (distance) C4'-P energy: -82.812 bonds (distance) P-C4' energy: -66.879 flat angles C4'-P-C4' energy: -80.552 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -102.596 Dist. restrs. and SS energy: 5.538 (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: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1110.615640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.615640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.533433 (E_RNA) where: Base-Base interactions energy: -785.280 where: short stacking energy: -315.165 Base-Backbone interact. energy: -0.556 local terms energy: -336.696892 where: bonds (distance) C4'-P energy: -68.783 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -71.396 flat angles P-C4'-P energy: -52.884 tors. eta vs tors. theta energy: -83.239 Dist. restrs. and SS energy: 11.918 (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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1172.038348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.038348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.167243 (E_RNA) where: Base-Base interactions energy: -828.844 where: short stacking energy: -330.437 Base-Backbone interact. energy: 0.083 local terms energy: -350.406396 where: bonds (distance) C4'-P energy: -61.862 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -98.178 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1039.533299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.533299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.327044 (E_RNA) where: Base-Base interactions energy: -751.369 where: short stacking energy: -298.621 Base-Backbone interact. energy: -1.169 local terms energy: -301.788661 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -64.499 flat angles C4'-P-C4' energy: -70.701 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: 14.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1025.722110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.722110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.122276 (E_RNA) where: Base-Base interactions energy: -726.769 where: short stacking energy: -298.684 Base-Backbone interact. energy: 2.795 local terms energy: -313.147928 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -84.911 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -68.688 Dist. restrs. and SS energy: 11.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -974.130951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.130951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.391676 (E_RNA) where: Base-Base interactions energy: -711.595 where: short stacking energy: -276.639 Base-Backbone interact. energy: 0.529 local terms energy: -279.325165 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -66.423 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 16.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -859.711732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.711732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.781799 (E_RNA) where: Base-Base interactions energy: -616.215 where: short stacking energy: -241.532 Base-Backbone interact. energy: -2.515 local terms energy: -260.052046 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -63.816 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 19.070 (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: 10 Temperature: 0.900000 Total energy: -1287.467068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.467068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.059362 (E_RNA) where: Base-Base interactions energy: -920.305 where: short stacking energy: -373.102 Base-Backbone interact. energy: -1.106 local terms energy: -379.648638 where: bonds (distance) C4'-P energy: -76.614 bonds (distance) P-C4' energy: -71.976 flat angles C4'-P-C4' energy: -78.899 flat angles P-C4'-P energy: -59.421 tors. eta vs tors. theta energy: -92.738 Dist. restrs. and SS energy: 13.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1264.585338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.585338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.816500 (E_RNA) where: Base-Base interactions energy: -890.212 where: short stacking energy: -360.907 Base-Backbone interact. energy: -0.397 local terms energy: -388.207987 where: bonds (distance) C4'-P energy: -74.571 bonds (distance) P-C4' energy: -80.530 flat angles C4'-P-C4' energy: -85.104 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -97.082 Dist. restrs. and SS energy: 14.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1272.225449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.225449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.889763 (E_RNA) where: Base-Base interactions energy: -880.249 where: short stacking energy: -353.425 Base-Backbone interact. energy: -0.450 local terms energy: -395.190430 where: bonds (distance) C4'-P energy: -79.344 bonds (distance) P-C4' energy: -82.971 flat angles C4'-P-C4' energy: -82.481 flat angles P-C4'-P energy: -54.711 tors. eta vs tors. theta energy: -95.684 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: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1201.711322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.711322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.183417 (E_RNA) where: Base-Base interactions energy: -848.749 where: short stacking energy: -334.289 Base-Backbone interact. energy: -1.536 local terms energy: -357.898243 where: bonds (distance) C4'-P energy: -58.254 bonds (distance) P-C4' energy: -75.100 flat angles C4'-P-C4' energy: -84.353 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -91.431 Dist. restrs. and SS energy: 6.472 (S_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: 10 Temperature: 1.100000 Total energy: -1196.053768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.053768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.541186 (E_RNA) where: Base-Base interactions energy: -838.252 where: short stacking energy: -334.940 Base-Backbone interact. energy: -0.561 local terms energy: -366.728614 where: bonds (distance) C4'-P energy: -72.827 bonds (distance) P-C4' energy: -82.420 flat angles C4'-P-C4' energy: -77.178 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -81.912 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1083.094748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.094748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.359826 (E_RNA) where: Base-Base interactions energy: -756.482 where: short stacking energy: -306.511 Base-Backbone interact. energy: -3.200 local terms energy: -336.678224 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -76.004 flat angles P-C4'-P energy: -50.056 tors. eta vs tors. theta energy: -74.119 Dist. restrs. and SS energy: 13.265 (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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1083.701558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.701558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.402174 (E_RNA) where: Base-Base interactions energy: -760.916 where: short stacking energy: -301.579 Base-Backbone interact. energy: 2.257 local terms energy: -333.742755 where: bonds (distance) C4'-P energy: -59.171 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -70.674 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -80.739 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1055.067942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.067942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.802787 (E_RNA) where: Base-Base interactions energy: -769.741 where: short stacking energy: -307.255 Base-Backbone interact. energy: 3.346 local terms energy: -295.408133 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -75.963 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -68.750 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -958.122032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.122032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.421958 (E_RNA) where: Base-Base interactions energy: -676.347 where: short stacking energy: -281.874 Base-Backbone interact. energy: -1.356 local terms energy: -302.718812 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -54.181 tors. eta vs tors. theta energy: -66.292 Dist. restrs. and SS energy: 22.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -974.348154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.348154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.847580 (E_RNA) where: Base-Base interactions energy: -696.908 where: short stacking energy: -270.577 Base-Backbone interact. energy: 5.469 local terms energy: -301.408927 where: bonds (distance) C4'-P energy: -60.058 bonds (distance) P-C4' energy: -73.509 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -76.998 Dist. restrs. and SS energy: 18.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1267.010637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.010637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.615266 (E_RNA) where: Base-Base interactions energy: -902.990 where: short stacking energy: -363.956 Base-Backbone interact. energy: -2.003 local terms energy: -371.621996 where: bonds (distance) C4'-P energy: -72.947 bonds (distance) P-C4' energy: -80.634 flat angles C4'-P-C4' energy: -72.413 flat angles P-C4'-P energy: -51.576 tors. eta vs tors. theta energy: -94.052 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: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1304.646046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.646046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.576170 (E_RNA) where: Base-Base interactions energy: -909.844 where: short stacking energy: -374.101 Base-Backbone interact. energy: -4.065 local terms energy: -393.666814 where: bonds (distance) C4'-P energy: -82.303 bonds (distance) P-C4' energy: -77.151 flat angles C4'-P-C4' energy: -78.289 flat angles P-C4'-P energy: -59.710 tors. eta vs tors. theta energy: -96.214 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1225.344708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.344708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.422576 (E_RNA) where: Base-Base interactions energy: -874.570 where: short stacking energy: -348.196 Base-Backbone interact. energy: 0.626 local terms energy: -370.478440 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -78.986 flat angles C4'-P-C4' energy: -82.764 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -96.587 Dist. restrs. and SS energy: 19.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1223.670187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.670187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.525063 (E_RNA) where: Base-Base interactions energy: -855.690 where: short stacking energy: -328.179 Base-Backbone interact. energy: -1.753 local terms energy: -376.082124 where: bonds (distance) C4'-P energy: -67.849 bonds (distance) P-C4' energy: -67.976 flat angles C4'-P-C4' energy: -87.366 flat angles P-C4'-P energy: -56.671 tors. eta vs tors. theta energy: -96.221 Dist. restrs. and SS energy: 9.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1179.215936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.215936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.173674 (E_RNA) where: Base-Base interactions energy: -844.965 where: short stacking energy: -352.483 Base-Backbone interact. energy: -2.250 local terms energy: -340.958747 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -79.516 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -88.124 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: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1087.165163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.165163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.061624 (E_RNA) where: Base-Base interactions energy: -765.704 where: short stacking energy: -337.862 Base-Backbone interact. energy: -2.169 local terms energy: -326.189614 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -60.412 flat angles C4'-P-C4' energy: -71.378 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -90.526 Dist. restrs. and SS energy: 6.896 (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: 11 Temperature: 1.200000 Total energy: -1111.688520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.688520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.704231 (E_RNA) where: Base-Base interactions energy: -790.379 where: short stacking energy: -309.923 Base-Backbone interact. energy: -2.944 local terms energy: -331.380468 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -72.198 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -89.784 Dist. restrs. and SS energy: 13.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1081.311329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.311329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.574749 (E_RNA) where: Base-Base interactions energy: -772.077 where: short stacking energy: -311.517 Base-Backbone interact. energy: -2.449 local terms energy: -313.048311 where: bonds (distance) C4'-P energy: -62.481 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -83.389 Dist. restrs. and SS energy: 6.263 (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: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -978.678431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.678431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.631742 (E_RNA) where: Base-Base interactions energy: -676.767 where: short stacking energy: -283.888 Base-Backbone interact. energy: -0.057 local terms energy: -319.807156 where: bonds (distance) C4'-P energy: -67.318 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -50.855 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: 17.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -952.339423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.339423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.082119 (E_RNA) where: Base-Base interactions energy: -694.767 where: short stacking energy: -267.691 Base-Backbone interact. energy: 0.197 local terms energy: -275.512461 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -63.324 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: 17.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1347.261467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.261467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.880582 (E_RNA) where: Base-Base interactions energy: -947.409 where: short stacking energy: -396.391 Base-Backbone interact. energy: -1.031 local terms energy: -402.440652 where: bonds (distance) C4'-P energy: -78.858 bonds (distance) P-C4' energy: -78.199 flat angles C4'-P-C4' energy: -76.404 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -109.234 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1256.144420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.144420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.008826 (E_RNA) where: Base-Base interactions energy: -890.656 where: short stacking energy: -354.683 Base-Backbone interact. energy: -2.153 local terms energy: -379.200097 where: bonds (distance) C4'-P energy: -78.703 bonds (distance) P-C4' energy: -78.194 flat angles C4'-P-C4' energy: -86.470 flat angles P-C4'-P energy: -50.401 tors. eta vs tors. theta energy: -85.432 Dist. restrs. and SS energy: 15.864 (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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1260.202845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.202845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.410481 (E_RNA) where: Base-Base interactions energy: -869.389 where: short stacking energy: -343.360 Base-Backbone interact. energy: -2.338 local terms energy: -394.683434 where: bonds (distance) C4'-P energy: -76.142 bonds (distance) P-C4' energy: -72.080 flat angles C4'-P-C4' energy: -83.136 flat angles P-C4'-P energy: -68.357 tors. eta vs tors. theta energy: -94.968 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1230.694879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.694879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.779395 (E_RNA) where: Base-Base interactions energy: -858.136 where: short stacking energy: -342.683 Base-Backbone interact. energy: 0.295 local terms energy: -385.937846 where: bonds (distance) C4'-P energy: -67.096 bonds (distance) P-C4' energy: -78.443 flat angles C4'-P-C4' energy: -90.755 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -100.831 Dist. restrs. and SS energy: 13.085 (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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1187.389423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.389423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.475558 (E_RNA) where: Base-Base interactions energy: -839.821 where: short stacking energy: -320.847 Base-Backbone interact. energy: -0.075 local terms energy: -353.579604 where: bonds (distance) C4'-P energy: -75.255 bonds (distance) P-C4' energy: -74.294 flat angles C4'-P-C4' energy: -74.341 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -87.879 Dist. restrs. and SS energy: 6.086 (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: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1062.079734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.079734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.322061 (E_RNA) where: Base-Base interactions energy: -744.231 where: short stacking energy: -306.105 Base-Backbone interact. energy: -0.639 local terms energy: -329.451407 where: bonds (distance) C4'-P energy: -61.044 bonds (distance) P-C4' energy: -69.613 flat angles C4'-P-C4' energy: -70.257 flat angles P-C4'-P energy: -60.354 tors. eta vs tors. theta energy: -68.184 Dist. restrs. and SS energy: 12.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1145.874046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.874046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.228313 (E_RNA) where: Base-Base interactions energy: -809.686 where: short stacking energy: -338.369 Base-Backbone interact. energy: -0.447 local terms energy: -347.095047 where: bonds (distance) C4'-P energy: -67.794 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -52.062 tors. eta vs tors. theta energy: -95.107 Dist. restrs. and SS energy: 11.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1063.114472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.114472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.995355 (E_RNA) where: Base-Base interactions energy: -752.141 where: short stacking energy: -306.998 Base-Backbone interact. energy: 1.578 local terms energy: -323.432631 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -66.356 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -51.632 tors. eta vs tors. theta energy: -86.159 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: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -980.731434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.731434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.822560 (E_RNA) where: Base-Base interactions energy: -700.657 where: short stacking energy: -279.137 Base-Backbone interact. energy: -0.246 local terms energy: -296.919780 where: bonds (distance) C4'-P energy: -60.415 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -72.650 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 17.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -973.864682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.864682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.679469 (E_RNA) where: Base-Base interactions energy: -708.906 where: short stacking energy: -272.230 Base-Backbone interact. energy: 0.336 local terms energy: -281.109137 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -66.279 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: 15.815 (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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1351.496860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.496860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.285189 (E_RNA) where: Base-Base interactions energy: -947.021 where: short stacking energy: -400.634 Base-Backbone interact. energy: -1.255 local terms energy: -408.009604 where: bonds (distance) C4'-P energy: -78.738 bonds (distance) P-C4' energy: -76.894 flat angles C4'-P-C4' energy: -87.059 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -106.261 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1307.836415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.836415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.015904 (E_RNA) where: Base-Base interactions energy: -908.912 where: short stacking energy: -372.618 Base-Backbone interact. energy: -0.684 local terms energy: -404.420651 where: bonds (distance) C4'-P energy: -77.304 bonds (distance) P-C4' energy: -82.405 flat angles C4'-P-C4' energy: -80.989 flat angles P-C4'-P energy: -62.607 tors. eta vs tors. theta energy: -101.115 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1216.151766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.151766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.338997 (E_RNA) where: Base-Base interactions energy: -878.620 where: short stacking energy: -346.864 Base-Backbone interact. energy: 0.866 local terms energy: -353.584173 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -82.931 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -83.729 Dist. restrs. and SS energy: 15.187 (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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1208.295006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.295006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.220931 (E_RNA) where: Base-Base interactions energy: -859.276 where: short stacking energy: -352.558 Base-Backbone interact. energy: -2.233 local terms energy: -365.711495 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -72.653 flat angles C4'-P-C4' energy: -84.306 flat angles P-C4'-P energy: -49.680 tors. eta vs tors. theta energy: -100.125 Dist. restrs. and SS energy: 18.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1176.633250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.633250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.097706 (E_RNA) where: Base-Base interactions energy: -843.531 where: short stacking energy: -340.499 Base-Backbone interact. energy: -1.530 local terms energy: -342.036837 where: bonds (distance) C4'-P energy: -72.300 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -73.110 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -86.048 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1144.634697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.634697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.866530 (E_RNA) where: Base-Base interactions energy: -802.151 where: short stacking energy: -309.454 Base-Backbone interact. energy: -1.895 local terms energy: -349.820298 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -80.253 flat angles P-C4'-P energy: -49.080 tors. eta vs tors. theta energy: -88.643 Dist. restrs. and SS energy: 9.232 (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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1086.698741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.698741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.914483 (E_RNA) where: Base-Base interactions energy: -770.402 where: short stacking energy: -315.268 Base-Backbone interact. energy: -2.248 local terms energy: -321.264402 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -77.134 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1066.786733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.786733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.213027 (E_RNA) where: Base-Base interactions energy: -761.816 where: short stacking energy: -298.008 Base-Backbone interact. energy: -1.992 local terms energy: -309.405261 where: bonds (distance) C4'-P energy: -66.523 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -73.788 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -74.106 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: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1014.518281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.518281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.954161 (E_RNA) where: Base-Base interactions energy: -719.957 where: short stacking energy: -297.391 Base-Backbone interact. energy: 0.648 local terms energy: -303.645521 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -64.338 flat angles C4'-P-C4' energy: -76.945 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -962.761605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.761605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.642551 (E_RNA) where: Base-Base interactions energy: -692.475 where: short stacking energy: -253.155 Base-Backbone interact. energy: -1.409 local terms energy: -292.759268 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -70.875 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -77.438 Dist. restrs. and SS energy: 23.881 (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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1351.995781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.995781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.179190 (E_RNA) where: Base-Base interactions energy: -950.815 where: short stacking energy: -401.420 Base-Backbone interact. energy: -0.006 local terms energy: -407.358132 where: bonds (distance) C4'-P energy: -81.055 bonds (distance) P-C4' energy: -70.363 flat angles C4'-P-C4' energy: -86.486 flat angles P-C4'-P energy: -61.263 tors. eta vs tors. theta energy: -108.191 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1326.908709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.908709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.697637 (E_RNA) where: Base-Base interactions energy: -927.268 where: short stacking energy: -377.015 Base-Backbone interact. energy: -1.566 local terms energy: -402.863710 where: bonds (distance) C4'-P energy: -70.321 bonds (distance) P-C4' energy: -79.657 flat angles C4'-P-C4' energy: -82.975 flat angles P-C4'-P energy: -59.980 tors. eta vs tors. theta energy: -109.931 Dist. restrs. and SS energy: 4.789 (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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1248.060253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.060253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.773422 (E_RNA) where: Base-Base interactions energy: -898.696 where: short stacking energy: -345.074 Base-Backbone interact. energy: -3.872 local terms energy: -357.206134 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -74.507 flat angles C4'-P-C4' energy: -81.475 flat angles P-C4'-P energy: -49.565 tors. eta vs tors. theta energy: -93.472 Dist. restrs. and SS energy: 11.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1238.963854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.963854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.475696 (E_RNA) where: Base-Base interactions energy: -863.104 where: short stacking energy: -348.483 Base-Backbone interact. energy: -2.210 local terms energy: -386.160938 where: bonds (distance) C4'-P energy: -80.983 bonds (distance) P-C4' energy: -75.169 flat angles C4'-P-C4' energy: -78.489 flat angles P-C4'-P energy: -50.760 tors. eta vs tors. theta energy: -100.760 Dist. restrs. and SS energy: 12.512 (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: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1189.114338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.114338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.307677 (E_RNA) where: Base-Base interactions energy: -848.494 where: short stacking energy: -321.053 Base-Backbone interact. energy: 3.750 local terms energy: -348.563457 where: bonds (distance) C4'-P energy: -74.380 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -72.340 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -87.158 Dist. restrs. and SS energy: 4.193 (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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1121.890203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.890203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.865010 (E_RNA) where: Base-Base interactions energy: -809.769 where: short stacking energy: -315.051 Base-Backbone interact. energy: 0.445 local terms energy: -323.541074 where: bonds (distance) C4'-P energy: -75.792 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -76.243 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: 10.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1029.341855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.341855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.399514 (E_RNA) where: Base-Base interactions energy: -741.705 where: short stacking energy: -306.841 Base-Backbone interact. energy: -2.148 local terms energy: -299.546612 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -78.930 Dist. restrs. and SS energy: 14.058 (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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1057.750846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.750846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.747897 (E_RNA) where: Base-Base interactions energy: -752.947 where: short stacking energy: -300.364 Base-Backbone interact. energy: -1.531 local terms energy: -321.270594 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -69.804 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -53.255 tors. eta vs tors. theta energy: -78.208 Dist. restrs. and SS energy: 17.997 (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: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1032.006836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.006836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.985475 (E_RNA) where: Base-Base interactions energy: -710.096 where: short stacking energy: -302.748 Base-Backbone interact. energy: 1.562 local terms energy: -332.451316 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -60.866 flat angles C4'-P-C4' energy: -82.411 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -80.654 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -947.178668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.178668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.196546 (E_RNA) where: Base-Base interactions energy: -663.866 where: short stacking energy: -255.955 Base-Backbone interact. energy: -2.787 local terms energy: -297.543535 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -67.294 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -54.702 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 17.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1364.215116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.215116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.520526 (E_RNA) where: Base-Base interactions energy: -961.733 where: short stacking energy: -397.843 Base-Backbone interact. energy: -1.061 local terms energy: -404.726772 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -86.527 flat angles C4'-P-C4' energy: -88.591 flat angles P-C4'-P energy: -59.653 tors. eta vs tors. theta energy: -111.533 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: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1319.985421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.985421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.559535 (E_RNA) where: Base-Base interactions energy: -929.994 where: short stacking energy: -367.793 Base-Backbone interact. energy: -2.831 local terms energy: -391.733908 where: bonds (distance) C4'-P energy: -70.483 bonds (distance) P-C4' energy: -85.708 flat angles C4'-P-C4' energy: -75.483 flat angles P-C4'-P energy: -58.823 tors. eta vs tors. theta energy: -101.237 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1212.397303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.397303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.841194 (E_RNA) where: Base-Base interactions energy: -867.193 where: short stacking energy: -347.898 Base-Backbone interact. energy: -1.628 local terms energy: -356.019774 where: bonds (distance) C4'-P energy: -81.924 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -73.353 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -81.787 Dist. restrs. and SS energy: 12.444 (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: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1237.401464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.401464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.659060 (E_RNA) where: Base-Base interactions energy: -864.321 where: short stacking energy: -341.138 Base-Backbone interact. energy: 0.647 local terms energy: -383.984976 where: bonds (distance) C4'-P energy: -74.804 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -83.358 flat angles P-C4'-P energy: -67.358 tors. eta vs tors. theta energy: -100.048 Dist. restrs. and SS energy: 10.258 (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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1179.869193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.869193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.231285 (E_RNA) where: Base-Base interactions energy: -829.426 where: short stacking energy: -323.642 Base-Backbone interact. energy: 1.015 local terms energy: -367.819675 where: bonds (distance) C4'-P energy: -74.649 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -84.500 flat angles P-C4'-P energy: -46.396 tors. eta vs tors. theta energy: -94.026 Dist. restrs. and SS energy: 16.362 (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: 15 Temperature: 1.150000 Total energy: -1172.154250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.154250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.377629 (E_RNA) where: Base-Base interactions energy: -832.315 where: short stacking energy: -332.562 Base-Backbone interact. energy: -0.426 local terms energy: -346.637090 where: bonds (distance) C4'-P energy: -69.661 bonds (distance) P-C4' energy: -66.801 flat angles C4'-P-C4' energy: -77.835 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -82.188 Dist. restrs. and SS energy: 7.223 (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: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1048.182705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.182705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.056787 (E_RNA) where: Base-Base interactions energy: -734.654 where: short stacking energy: -305.203 Base-Backbone interact. energy: -1.072 local terms energy: -322.330541 where: bonds (distance) C4'-P energy: -63.049 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -67.204 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -85.432 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: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1089.476072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.476072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.691930 (E_RNA) where: Base-Base interactions energy: -787.597 where: short stacking energy: -306.357 Base-Backbone interact. energy: -1.737 local terms energy: -308.357993 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -79.928 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1060.813920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.813920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.355987 (E_RNA) where: Base-Base interactions energy: -726.629 where: short stacking energy: -289.185 Base-Backbone interact. energy: 0.665 local terms energy: -342.391330 where: bonds (distance) C4'-P energy: -71.124 bonds (distance) P-C4' energy: -72.065 flat angles C4'-P-C4' energy: -84.250 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -73.330 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -971.303627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.303627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.013263 (E_RNA) where: Base-Base interactions energy: -711.438 where: short stacking energy: -276.183 Base-Backbone interact. energy: -1.961 local terms energy: -271.613948 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -59.871 Dist. restrs. and SS energy: 13.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1362.850676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.850676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.042696 (E_RNA) where: Base-Base interactions energy: -955.214 where: short stacking energy: -389.615 Base-Backbone interact. energy: -1.163 local terms energy: -410.665891 where: bonds (distance) C4'-P energy: -76.191 bonds (distance) P-C4' energy: -81.816 flat angles C4'-P-C4' energy: -89.780 flat angles P-C4'-P energy: -58.601 tors. eta vs tors. theta energy: -104.279 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1332.597226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.597226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.360173 (E_RNA) where: Base-Base interactions energy: -941.129 where: short stacking energy: -358.163 Base-Backbone interact. energy: -1.559 local terms energy: -393.672021 where: bonds (distance) C4'-P energy: -73.932 bonds (distance) P-C4' energy: -75.204 flat angles C4'-P-C4' energy: -92.618 flat angles P-C4'-P energy: -58.546 tors. eta vs tors. theta energy: -93.372 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1251.457676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.457676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.702127 (E_RNA) where: Base-Base interactions energy: -869.122 where: short stacking energy: -346.238 Base-Backbone interact. energy: -0.564 local terms energy: -391.016031 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -78.379 flat angles C4'-P-C4' energy: -86.528 flat angles P-C4'-P energy: -56.393 tors. eta vs tors. theta energy: -92.591 Dist. restrs. and SS energy: 9.244 (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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1211.621101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.621101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.493647 (E_RNA) where: Base-Base interactions energy: -865.374 where: short stacking energy: -347.880 Base-Backbone interact. energy: -2.687 local terms energy: -356.432859 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -66.359 flat angles C4'-P-C4' energy: -84.589 flat angles P-C4'-P energy: -51.612 tors. eta vs tors. theta energy: -89.204 Dist. restrs. and SS energy: 12.873 (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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1162.901999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.901999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.711703 (E_RNA) where: Base-Base interactions energy: -830.789 where: short stacking energy: -336.171 Base-Backbone interact. energy: -1.144 local terms energy: -341.778112 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -71.816 flat angles C4'-P-C4' energy: -79.228 flat angles P-C4'-P energy: -47.076 tors. eta vs tors. theta energy: -83.141 Dist. restrs. and SS energy: 10.810 (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: 16 Temperature: 1.150000 Total energy: -1150.937571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.937571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.522782 (E_RNA) where: Base-Base interactions energy: -793.715 where: short stacking energy: -326.930 Base-Backbone interact. energy: -0.953 local terms energy: -374.855030 where: bonds (distance) C4'-P energy: -69.581 bonds (distance) P-C4' energy: -71.597 flat angles C4'-P-C4' energy: -79.993 flat angles P-C4'-P energy: -55.949 tors. eta vs tors. theta energy: -97.736 Dist. restrs. and SS energy: 18.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1068.956621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.956621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.953569 (E_RNA) where: Base-Base interactions energy: -761.187 where: short stacking energy: -280.691 Base-Backbone interact. energy: -2.006 local terms energy: -315.760349 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -64.393 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -49.363 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: 9.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1083.533636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.533636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.743280 (E_RNA) where: Base-Base interactions energy: -788.667 where: short stacking energy: -308.323 Base-Backbone interact. energy: -0.700 local terms energy: -304.375861 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -66.297 flat angles C4'-P-C4' energy: -76.352 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -73.462 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1037.786281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.786281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.716401 (E_RNA) where: Base-Base interactions energy: -761.244 where: short stacking energy: -297.374 Base-Backbone interact. energy: -1.204 local terms energy: -283.268148 where: bonds (distance) C4'-P energy: -59.767 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -84.547 Dist. restrs. and SS energy: 7.930 (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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -918.434433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.434433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.226980 (E_RNA) where: Base-Base interactions energy: -620.562 where: short stacking energy: -253.223 Base-Backbone interact. energy: -1.846 local terms energy: -317.819680 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -72.228 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -74.279 Dist. restrs. and SS energy: 21.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1375.247944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.247944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.489251 (E_RNA) where: Base-Base interactions energy: -954.286 where: short stacking energy: -396.156 Base-Backbone interact. energy: -3.102 local terms energy: -421.101092 where: bonds (distance) C4'-P energy: -73.206 bonds (distance) P-C4' energy: -87.709 flat angles C4'-P-C4' energy: -92.706 flat angles P-C4'-P energy: -56.975 tors. eta vs tors. theta energy: -110.505 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: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1337.066218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.066218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.718225 (E_RNA) where: Base-Base interactions energy: -957.761 where: short stacking energy: -382.503 Base-Backbone interact. energy: -1.564 local terms energy: -385.394060 where: bonds (distance) C4'-P energy: -73.557 bonds (distance) P-C4' energy: -82.089 flat angles C4'-P-C4' energy: -84.316 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -95.945 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1257.536439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.536439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.390472 (E_RNA) where: Base-Base interactions energy: -870.530 where: short stacking energy: -343.434 Base-Backbone interact. energy: -1.758 local terms energy: -389.102741 where: bonds (distance) C4'-P energy: -80.262 bonds (distance) P-C4' energy: -76.507 flat angles C4'-P-C4' energy: -78.197 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -106.427 Dist. restrs. and SS energy: 3.854 (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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1219.820116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.820116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.930684 (E_RNA) where: Base-Base interactions energy: -878.635 where: short stacking energy: -350.890 Base-Backbone interact. energy: -1.835 local terms energy: -356.461520 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -88.431 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -99.879 Dist. restrs. and SS energy: 17.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1203.803609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.803609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.735032 (E_RNA) where: Base-Base interactions energy: -840.597 where: short stacking energy: -355.779 Base-Backbone interact. energy: -2.001 local terms energy: -372.137004 where: bonds (distance) C4'-P energy: -66.506 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -85.459 flat angles P-C4'-P energy: -61.346 tors. eta vs tors. theta energy: -88.894 Dist. restrs. and SS energy: 10.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1142.412273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.412273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.150284 (E_RNA) where: Base-Base interactions energy: -811.722 where: short stacking energy: -326.334 Base-Backbone interact. energy: -1.099 local terms energy: -346.329018 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -75.371 flat angles C4'-P-C4' energy: -85.847 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -95.598 Dist. restrs. and SS energy: 16.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1123.780669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.780669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.344657 (E_RNA) where: Base-Base interactions energy: -803.635 where: short stacking energy: -330.904 Base-Backbone interact. energy: -0.670 local terms energy: -329.038777 where: bonds (distance) C4'-P energy: -60.008 bonds (distance) P-C4' energy: -64.544 flat angles C4'-P-C4' energy: -75.436 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -93.808 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1149.213051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.213051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.386397 (E_RNA) where: Base-Base interactions energy: -801.132 where: short stacking energy: -334.888 Base-Backbone interact. energy: -1.618 local terms energy: -356.636824 where: bonds (distance) C4'-P energy: -70.913 bonds (distance) P-C4' energy: -71.005 flat angles C4'-P-C4' energy: -69.613 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -92.905 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1137.775379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.775379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.322156 (E_RNA) where: Base-Base interactions energy: -821.953 where: short stacking energy: -320.796 Base-Backbone interact. energy: -1.586 local terms energy: -319.783707 where: bonds (distance) C4'-P energy: -65.340 bonds (distance) P-C4' energy: -61.879 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -84.438 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -917.905008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.905008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.845815 (E_RNA) where: Base-Base interactions energy: -631.973 where: short stacking energy: -250.497 Base-Backbone interact. energy: 1.062 local terms energy: -301.934957 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -67.850 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 14.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1364.137119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.137119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.767192 (E_RNA) where: Base-Base interactions energy: -956.541 where: short stacking energy: -407.285 Base-Backbone interact. energy: -2.214 local terms energy: -413.012959 where: bonds (distance) C4'-P energy: -78.006 bonds (distance) P-C4' energy: -77.100 flat angles C4'-P-C4' energy: -89.453 flat angles P-C4'-P energy: -58.448 tors. eta vs tors. theta energy: -110.006 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1348.392572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.392572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.917668 (E_RNA) where: Base-Base interactions energy: -956.889 where: short stacking energy: -405.419 Base-Backbone interact. energy: -1.390 local terms energy: -393.639060 where: bonds (distance) C4'-P energy: -73.709 bonds (distance) P-C4' energy: -75.992 flat angles C4'-P-C4' energy: -69.441 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -114.356 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1264.866232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.866232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.826054 (E_RNA) where: Base-Base interactions energy: -874.654 where: short stacking energy: -354.549 Base-Backbone interact. energy: -0.606 local terms energy: -404.565678 where: bonds (distance) C4'-P energy: -80.432 bonds (distance) P-C4' energy: -84.636 flat angles C4'-P-C4' energy: -85.862 flat angles P-C4'-P energy: -55.397 tors. eta vs tors. theta energy: -98.238 Dist. restrs. and SS energy: 14.960 (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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1235.226829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.226829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.216593 (E_RNA) where: Base-Base interactions energy: -870.718 where: short stacking energy: -372.080 Base-Backbone interact. energy: -3.856 local terms energy: -373.642988 where: bonds (distance) C4'-P energy: -68.965 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -84.470 flat angles P-C4'-P energy: -59.715 tors. eta vs tors. theta energy: -96.759 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1209.291974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.291974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.184556 (E_RNA) where: Base-Base interactions energy: -875.126 where: short stacking energy: -356.030 Base-Backbone interact. energy: 1.390 local terms energy: -342.448863 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -69.519 flat angles P-C4'-P energy: -52.938 tors. eta vs tors. theta energy: -98.690 Dist. restrs. and SS energy: 6.893 (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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1195.797403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.797403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.999641 (E_RNA) where: Base-Base interactions energy: -844.033 where: short stacking energy: -347.173 Base-Backbone interact. energy: -1.743 local terms energy: -369.223916 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -83.050 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -100.535 Dist. restrs. and SS energy: 19.202 (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: 18 Temperature: 1.200000 Total energy: -1162.730488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.730488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.979661 (E_RNA) where: Base-Base interactions energy: -829.647 where: short stacking energy: -328.406 Base-Backbone interact. energy: -0.112 local terms energy: -339.220812 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -65.749 flat angles C4'-P-C4' energy: -74.336 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -92.365 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1094.950781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.950781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.628694 (E_RNA) where: Base-Base interactions energy: -795.325 where: short stacking energy: -326.359 Base-Backbone interact. energy: 2.417 local terms energy: -313.720100 where: bonds (distance) C4'-P energy: -65.439 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -71.264 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -85.116 Dist. restrs. and SS energy: 11.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1098.887530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.887530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.754870 (E_RNA) where: Base-Base interactions energy: -786.752 where: short stacking energy: -300.323 Base-Backbone interact. energy: -0.269 local terms energy: -318.733477 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -71.261 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -82.864 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -917.921651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.921651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.182390 (E_RNA) where: Base-Base interactions energy: -659.526 where: short stacking energy: -265.500 Base-Backbone interact. energy: -1.420 local terms energy: -272.236289 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -68.761 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 15.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1411.613306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.613306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.720062 (E_RNA) where: Base-Base interactions energy: -995.233 where: short stacking energy: -411.996 Base-Backbone interact. energy: -1.372 local terms energy: -419.115191 where: bonds (distance) C4'-P energy: -78.829 bonds (distance) P-C4' energy: -80.322 flat angles C4'-P-C4' energy: -81.444 flat angles P-C4'-P energy: -62.517 tors. eta vs tors. theta energy: -116.004 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1345.446872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.446872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.010131 (E_RNA) where: Base-Base interactions energy: -949.610 where: short stacking energy: -401.887 Base-Backbone interact. energy: -1.353 local terms energy: -403.046708 where: bonds (distance) C4'-P energy: -79.354 bonds (distance) P-C4' energy: -78.597 flat angles C4'-P-C4' energy: -82.049 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -109.703 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1259.904378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.904378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.588592 (E_RNA) where: Base-Base interactions energy: -891.503 where: short stacking energy: -353.319 Base-Backbone interact. energy: -3.314 local terms energy: -380.770746 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -82.250 flat angles C4'-P-C4' energy: -84.132 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -94.796 Dist. restrs. and SS energy: 15.684 (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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1240.733682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.733682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.608903 (E_RNA) where: Base-Base interactions energy: -869.835 where: short stacking energy: -360.657 Base-Backbone interact. energy: -3.810 local terms energy: -375.963827 where: bonds (distance) C4'-P energy: -74.737 bonds (distance) P-C4' energy: -72.531 flat angles C4'-P-C4' energy: -78.175 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -102.321 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: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1217.133789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.133789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.587429 (E_RNA) where: Base-Base interactions energy: -881.978 where: short stacking energy: -344.870 Base-Backbone interact. energy: -1.518 local terms energy: -341.091245 where: bonds (distance) C4'-P energy: -68.930 bonds (distance) P-C4' energy: -64.501 flat angles C4'-P-C4' energy: -73.320 flat angles P-C4'-P energy: -49.029 tors. eta vs tors. theta energy: -85.311 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1211.292788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.292788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.584034 (E_RNA) where: Base-Base interactions energy: -853.394 where: short stacking energy: -343.736 Base-Backbone interact. energy: -2.028 local terms energy: -361.161912 where: bonds (distance) C4'-P energy: -76.237 bonds (distance) P-C4' energy: -70.938 flat angles C4'-P-C4' energy: -72.789 flat angles P-C4'-P energy: -49.574 tors. eta vs tors. theta energy: -91.624 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: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1120.045314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.045314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.204924 (E_RNA) where: Base-Base interactions energy: -808.530 where: short stacking energy: -339.698 Base-Backbone interact. energy: 1.797 local terms energy: -334.472258 where: bonds (distance) C4'-P energy: -65.410 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -93.426 Dist. restrs. and SS energy: 21.160 (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: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1177.437786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.437786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.793897 (E_RNA) where: Base-Base interactions energy: -868.257 where: short stacking energy: -341.986 Base-Backbone interact. energy: -5.970 local terms energy: -306.566342 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -94.945 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: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1050.671751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.671751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.089668 (E_RNA) where: Base-Base interactions energy: -727.299 where: short stacking energy: -283.189 Base-Backbone interact. energy: -1.637 local terms energy: -332.153508 where: bonds (distance) C4'-P energy: -69.371 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -84.678 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -75.626 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -953.972797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.972797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.755662 (E_RNA) where: Base-Base interactions energy: -688.100 where: short stacking energy: -277.315 Base-Backbone interact. energy: -1.615 local terms energy: -278.040578 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -75.922 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 13.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1427.771460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.771460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.732591 (E_RNA) where: Base-Base interactions energy: -992.915 where: short stacking energy: -411.725 Base-Backbone interact. energy: -2.186 local terms energy: -436.632179 where: bonds (distance) C4'-P energy: -74.646 bonds (distance) P-C4' energy: -81.803 flat angles C4'-P-C4' energy: -92.549 flat angles P-C4'-P energy: -66.541 tors. eta vs tors. theta energy: -121.093 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1358.930240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.930240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.286119 (E_RNA) where: Base-Base interactions energy: -959.183 where: short stacking energy: -398.784 Base-Backbone interact. energy: -0.962 local terms energy: -408.140988 where: bonds (distance) C4'-P energy: -72.987 bonds (distance) P-C4' energy: -75.481 flat angles C4'-P-C4' energy: -86.928 flat angles P-C4'-P energy: -60.704 tors. eta vs tors. theta energy: -112.041 Dist. restrs. and SS energy: 9.356 (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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1290.704721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.704721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.991248 (E_RNA) where: Base-Base interactions energy: -894.494 where: short stacking energy: -386.675 Base-Backbone interact. energy: 1.549 local terms energy: -410.046480 where: bonds (distance) C4'-P energy: -82.872 bonds (distance) P-C4' energy: -74.157 flat angles C4'-P-C4' energy: -87.989 flat angles P-C4'-P energy: -62.359 tors. eta vs tors. theta energy: -102.671 Dist. restrs. and SS energy: 12.287 (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: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1251.237822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.237822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.932921 (E_RNA) where: Base-Base interactions energy: -875.046 where: short stacking energy: -349.964 Base-Backbone interact. energy: -2.947 local terms energy: -389.939944 where: bonds (distance) C4'-P energy: -87.256 bonds (distance) P-C4' energy: -72.125 flat angles C4'-P-C4' energy: -78.857 flat angles P-C4'-P energy: -55.341 tors. eta vs tors. theta energy: -96.361 Dist. restrs. and SS energy: 16.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1256.225194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.225194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.590509 (E_RNA) where: Base-Base interactions energy: -878.818 where: short stacking energy: -355.664 Base-Backbone interact. energy: -1.867 local terms energy: -380.905720 where: bonds (distance) C4'-P energy: -63.171 bonds (distance) P-C4' energy: -66.818 flat angles C4'-P-C4' energy: -84.728 flat angles P-C4'-P energy: -62.483 tors. eta vs tors. theta energy: -103.706 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1206.621969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.621969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.688705 (E_RNA) where: Base-Base interactions energy: -839.674 where: short stacking energy: -343.649 Base-Backbone interact. energy: 0.073 local terms energy: -380.087922 where: bonds (distance) C4'-P energy: -72.403 bonds (distance) P-C4' energy: -77.004 flat angles C4'-P-C4' energy: -77.545 flat angles P-C4'-P energy: -57.075 tors. eta vs tors. theta energy: -96.060 Dist. restrs. and SS energy: 13.067 (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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1237.359232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.359232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.788221 (E_RNA) where: Base-Base interactions energy: -894.409 where: short stacking energy: -347.487 Base-Backbone interact. energy: 6.236 local terms energy: -352.615143 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -64.469 flat angles C4'-P-C4' energy: -81.118 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -101.346 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1071.571513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.571513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.096666 (E_RNA) where: Base-Base interactions energy: -765.246 where: short stacking energy: -315.041 Base-Backbone interact. energy: -2.697 local terms energy: -320.153467 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -50.022 tors. eta vs tors. theta energy: -99.526 Dist. restrs. and SS energy: 16.525 (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: 20 Temperature: 1.300000 Total energy: -1111.297516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.297516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.980990 (E_RNA) where: Base-Base interactions energy: -819.490 where: short stacking energy: -303.377 Base-Backbone interact. energy: 2.690 local terms energy: -299.180612 where: bonds (distance) C4'-P energy: -62.362 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -78.024 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -957.945830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.945830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.981819 (E_RNA) where: Base-Base interactions energy: -691.562 where: short stacking energy: -276.261 Base-Backbone interact. energy: -3.927 local terms energy: -284.492848 where: bonds (distance) C4'-P energy: -66.549 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -59.967 Dist. restrs. and SS energy: 22.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1409.840238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.840238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.317655 (E_RNA) where: Base-Base interactions energy: -1000.828 where: short stacking energy: -410.105 Base-Backbone interact. energy: -1.452 local terms energy: -414.037777 where: bonds (distance) C4'-P energy: -78.373 bonds (distance) P-C4' energy: -76.109 flat angles C4'-P-C4' energy: -87.161 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -121.219 Dist. restrs. and SS energy: 6.477 (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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1349.596478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.596478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.526055 (E_RNA) where: Base-Base interactions energy: -960.350 where: short stacking energy: -402.870 Base-Backbone interact. energy: -0.164 local terms energy: -396.012173 where: bonds (distance) C4'-P energy: -73.229 bonds (distance) P-C4' energy: -73.330 flat angles C4'-P-C4' energy: -84.695 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -109.646 Dist. restrs. and SS energy: 6.930 (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: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1310.468959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.468959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.023068 (E_RNA) where: Base-Base interactions energy: -936.449 where: short stacking energy: -382.270 Base-Backbone interact. energy: 0.271 local terms energy: -384.845067 where: bonds (distance) C4'-P energy: -73.731 bonds (distance) P-C4' energy: -74.177 flat angles C4'-P-C4' energy: -89.158 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -102.490 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1251.489002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.489002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.926361 (E_RNA) where: Base-Base interactions energy: -903.224 where: short stacking energy: -352.577 Base-Backbone interact. energy: -3.680 local terms energy: -360.022222 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -74.203 flat angles C4'-P-C4' energy: -77.839 flat angles P-C4'-P energy: -52.591 tors. eta vs tors. theta energy: -92.456 Dist. restrs. and SS energy: 15.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1237.446794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.446794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.242783 (E_RNA) where: Base-Base interactions energy: -879.733 where: short stacking energy: -354.851 Base-Backbone interact. energy: -0.009 local terms energy: -362.500852 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -78.390 flat angles P-C4'-P energy: -59.962 tors. eta vs tors. theta energy: -94.088 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: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1265.415879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.415879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.545776 (E_RNA) where: Base-Base interactions energy: -903.699 where: short stacking energy: -353.993 Base-Backbone interact. energy: 0.123 local terms energy: -364.969557 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -83.025 flat angles P-C4'-P energy: -64.988 tors. eta vs tors. theta energy: -100.217 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1165.767651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.767651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.145520 (E_RNA) where: Base-Base interactions energy: -831.914 where: short stacking energy: -339.794 Base-Backbone interact. energy: -2.521 local terms energy: -339.711157 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -74.987 flat angles C4'-P-C4' energy: -78.034 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -94.163 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1115.390213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.390213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.968300 (E_RNA) where: Base-Base interactions energy: -825.884 where: short stacking energy: -318.827 Base-Backbone interact. energy: 2.659 local terms energy: -295.743318 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -80.713 Dist. restrs. and SS energy: 3.578 (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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1092.592900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.592900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.442997 (E_RNA) where: Base-Base interactions energy: -781.530 where: short stacking energy: -318.681 Base-Backbone interact. energy: -0.018 local terms energy: -324.894569 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -77.023 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -100.084 Dist. restrs. and SS energy: 13.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -970.021967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.021967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.202242 (E_RNA) where: Base-Base interactions energy: -694.083 where: short stacking energy: -280.810 Base-Backbone interact. energy: -2.023 local terms energy: -296.095996 where: bonds (distance) C4'-P energy: -69.187 bonds (distance) P-C4' energy: -62.316 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 22.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1444.906966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.906966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.086510 (E_RNA) where: Base-Base interactions energy: -1017.715 where: short stacking energy: -420.005 Base-Backbone interact. energy: -2.372 local terms energy: -429.999159 where: bonds (distance) C4'-P energy: -74.561 bonds (distance) P-C4' energy: -84.454 flat angles C4'-P-C4' energy: -86.906 flat angles P-C4'-P energy: -61.562 tors. eta vs tors. theta energy: -122.517 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: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1371.300065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.300065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.215707 (E_RNA) where: Base-Base interactions energy: -967.814 where: short stacking energy: -405.743 Base-Backbone interact. energy: -4.121 local terms energy: -411.280758 where: bonds (distance) C4'-P energy: -75.842 bonds (distance) P-C4' energy: -72.864 flat angles C4'-P-C4' energy: -90.801 flat angles P-C4'-P energy: -59.300 tors. eta vs tors. theta energy: -112.474 Dist. restrs. and SS energy: 11.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1255.711807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.711807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.837176 (E_RNA) where: Base-Base interactions energy: -873.427 where: short stacking energy: -354.656 Base-Backbone interact. energy: -0.755 local terms energy: -400.655353 where: bonds (distance) C4'-P energy: -76.560 bonds (distance) P-C4' energy: -76.336 flat angles C4'-P-C4' energy: -89.701 flat angles P-C4'-P energy: -63.889 tors. eta vs tors. theta energy: -94.170 Dist. restrs. and SS energy: 19.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1248.478873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.478873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.391233 (E_RNA) where: Base-Base interactions energy: -881.825 where: short stacking energy: -358.299 Base-Backbone interact. energy: -1.713 local terms energy: -376.853064 where: bonds (distance) C4'-P energy: -72.193 bonds (distance) P-C4' energy: -82.472 flat angles C4'-P-C4' energy: -80.243 flat angles P-C4'-P energy: -50.030 tors. eta vs tors. theta energy: -91.914 Dist. restrs. and SS energy: 11.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1281.209024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.209024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.182185 (E_RNA) where: Base-Base interactions energy: -923.048 where: short stacking energy: -370.524 Base-Backbone interact. energy: 1.382 local terms energy: -365.515608 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -65.019 flat angles C4'-P-C4' energy: -80.487 flat angles P-C4'-P energy: -52.368 tors. eta vs tors. theta energy: -108.874 Dist. restrs. and SS energy: 5.973 (S_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: 22 Temperature: 1.150000 Total energy: -1229.314900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.314900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.200104 (E_RNA) where: Base-Base interactions energy: -872.039 where: short stacking energy: -339.816 Base-Backbone interact. energy: -1.158 local terms energy: -361.002788 where: bonds (distance) C4'-P energy: -65.212 bonds (distance) P-C4' energy: -77.404 flat angles C4'-P-C4' energy: -79.660 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -88.462 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: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1138.588445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.588445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.020132 (E_RNA) where: Base-Base interactions energy: -828.005 where: short stacking energy: -333.311 Base-Backbone interact. energy: -0.159 local terms energy: -318.856133 where: bonds (distance) C4'-P energy: -64.192 bonds (distance) P-C4' energy: -64.055 flat angles C4'-P-C4' energy: -73.758 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: 8.432 (S_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: 22 Temperature: 1.250000 Total energy: -1137.740753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.740753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.449284 (E_RNA) where: Base-Base interactions energy: -802.614 where: short stacking energy: -328.540 Base-Backbone interact. energy: -1.693 local terms energy: -348.142467 where: bonds (distance) C4'-P energy: -71.541 bonds (distance) P-C4' energy: -63.431 flat angles C4'-P-C4' energy: -76.543 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -92.066 Dist. restrs. and SS energy: 14.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1027.336652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.336652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.372085 (E_RNA) where: Base-Base interactions energy: -716.140 where: short stacking energy: -269.894 Base-Backbone interact. energy: 3.143 local terms energy: -325.374561 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -75.915 flat angles C4'-P-C4' energy: -71.056 flat angles P-C4'-P energy: -46.812 tors. eta vs tors. theta energy: -70.922 Dist. restrs. and SS energy: 11.035 (S_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: 22 Temperature: 1.350000 Total energy: -976.190369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.190369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.457206 (E_RNA) where: Base-Base interactions energy: -689.677 where: short stacking energy: -290.922 Base-Backbone interact. energy: -2.149 local terms energy: -307.630621 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -75.404 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -85.399 Dist. restrs. and SS energy: 23.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1406.062221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.062221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.638020 (E_RNA) where: Base-Base interactions energy: -1003.703 where: short stacking energy: -408.212 Base-Backbone interact. energy: -0.002 local terms energy: -408.932890 where: bonds (distance) C4'-P energy: -77.686 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -85.541 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -116.888 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1392.265092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.265092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.685940 (E_RNA) where: Base-Base interactions energy: -987.734 where: short stacking energy: -408.667 Base-Backbone interact. energy: -1.676 local terms energy: -406.275946 where: bonds (distance) C4'-P energy: -79.046 bonds (distance) P-C4' energy: -71.246 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -60.002 tors. eta vs tors. theta energy: -115.166 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1278.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.050915 (E_RNA) where: Base-Base interactions energy: -899.510 where: short stacking energy: -346.729 Base-Backbone interact. energy: -1.673 local terms energy: -393.868183 where: bonds (distance) C4'-P energy: -76.595 bonds (distance) P-C4' energy: -75.757 flat angles C4'-P-C4' energy: -85.096 flat angles P-C4'-P energy: -61.187 tors. eta vs tors. theta energy: -95.233 Dist. restrs. and SS energy: 16.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1269.454707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.454707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.863575 (E_RNA) where: Base-Base interactions energy: -913.973 where: short stacking energy: -376.840 Base-Backbone interact. energy: -1.130 local terms energy: -363.760783 where: bonds (distance) C4'-P energy: -72.093 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -58.500 tors. eta vs tors. theta energy: -97.093 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1280.881928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.881928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.569184 (E_RNA) where: Base-Base interactions energy: -909.024 where: short stacking energy: -366.612 Base-Backbone interact. energy: -1.069 local terms energy: -375.476257 where: bonds (distance) C4'-P energy: -71.737 bonds (distance) P-C4' energy: -68.780 flat angles C4'-P-C4' energy: -80.823 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -102.442 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1207.254115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.254115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.411520 (E_RNA) where: Base-Base interactions energy: -837.114 where: short stacking energy: -346.315 Base-Backbone interact. energy: -2.973 local terms energy: -373.324286 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -86.986 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -104.982 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1149.932291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.932291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.370007 (E_RNA) where: Base-Base interactions energy: -810.259 where: short stacking energy: -340.052 Base-Backbone interact. energy: -1.711 local terms energy: -343.400062 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -68.368 flat angles C4'-P-C4' energy: -74.491 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -96.191 Dist. restrs. and SS energy: 5.438 (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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1084.537344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.537344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.972769 (E_RNA) where: Base-Base interactions energy: -769.574 where: short stacking energy: -317.476 Base-Backbone interact. energy: 3.679 local terms energy: -337.077741 where: bonds (distance) C4'-P energy: -63.103 bonds (distance) P-C4' energy: -77.278 flat angles C4'-P-C4' energy: -71.901 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -84.609 Dist. restrs. and SS energy: 18.435 (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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1007.378270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.378270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.513110 (E_RNA) where: Base-Base interactions energy: -727.525 where: short stacking energy: -278.751 Base-Backbone interact. energy: 0.730 local terms energy: -293.717989 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -72.850 Dist. restrs. and SS energy: 13.135 (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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -959.231626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.231626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.538822 (E_RNA) where: Base-Base interactions energy: -670.021 where: short stacking energy: -269.551 Base-Backbone interact. energy: -1.449 local terms energy: -309.068996 where: bonds (distance) C4'-P energy: -64.630 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -69.786 Dist. restrs. and SS energy: 21.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1420.251042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.251042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.993925 (E_RNA) where: Base-Base interactions energy: -994.832 where: short stacking energy: -424.036 Base-Backbone interact. energy: -1.572 local terms energy: -428.589629 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -83.506 flat angles C4'-P-C4' energy: -89.702 flat angles P-C4'-P energy: -61.880 tors. eta vs tors. theta energy: -122.400 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: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1395.184428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.184428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.849012 (E_RNA) where: Base-Base interactions energy: -992.159 where: short stacking energy: -401.523 Base-Backbone interact. energy: -1.715 local terms energy: -404.975133 where: bonds (distance) C4'-P energy: -67.585 bonds (distance) P-C4' energy: -76.418 flat angles C4'-P-C4' energy: -92.070 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -117.800 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1288.792163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.792163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.030794 (E_RNA) where: Base-Base interactions energy: -941.428 where: short stacking energy: -372.707 Base-Backbone interact. energy: -3.474 local terms energy: -359.128287 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -72.016 flat angles C4'-P-C4' energy: -78.729 flat angles P-C4'-P energy: -60.969 tors. eta vs tors. theta energy: -92.599 Dist. restrs. and SS energy: 15.239 (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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1264.982928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.982928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.122682 (E_RNA) where: Base-Base interactions energy: -903.384 where: short stacking energy: -354.820 Base-Backbone interact. energy: -1.694 local terms energy: -366.044709 where: bonds (distance) C4'-P energy: -74.130 bonds (distance) P-C4' energy: -70.846 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -96.716 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1264.854007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.854007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.665952 (E_RNA) where: Base-Base interactions energy: -902.540 where: short stacking energy: -351.942 Base-Backbone interact. energy: -2.877 local terms energy: -363.249593 where: bonds (distance) C4'-P energy: -64.248 bonds (distance) P-C4' energy: -74.134 flat angles C4'-P-C4' energy: -76.093 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -102.452 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1258.824258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.824258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.841533 (E_RNA) where: Base-Base interactions energy: -880.668 where: short stacking energy: -343.353 Base-Backbone interact. energy: -1.480 local terms energy: -380.693421 where: bonds (distance) C4'-P energy: -70.581 bonds (distance) P-C4' energy: -71.698 flat angles C4'-P-C4' energy: -78.005 flat angles P-C4'-P energy: -56.818 tors. eta vs tors. theta energy: -103.592 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1172.814315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.814315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.437208 (E_RNA) where: Base-Base interactions energy: -836.423 where: short stacking energy: -317.406 Base-Backbone interact. energy: -1.687 local terms energy: -349.326505 where: bonds (distance) C4'-P energy: -69.307 bonds (distance) P-C4' energy: -66.206 flat angles C4'-P-C4' energy: -73.764 flat angles P-C4'-P energy: -53.734 tors. eta vs tors. theta energy: -86.317 Dist. restrs. and SS energy: 14.623 (S_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: 24 Temperature: 1.250000 Total energy: -1101.932010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.932010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.905247 (E_RNA) where: Base-Base interactions energy: -788.533 where: short stacking energy: -299.723 Base-Backbone interact. energy: -0.107 local terms energy: -322.265631 where: bonds (distance) C4'-P energy: -59.048 bonds (distance) P-C4' energy: -68.968 flat angles C4'-P-C4' energy: -65.195 flat angles P-C4'-P energy: -67.450 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1052.873437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.873437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.375620 (E_RNA) where: Base-Base interactions energy: -741.346 where: short stacking energy: -281.384 Base-Backbone interact. energy: 4.780 local terms energy: -325.810035 where: bonds (distance) C4'-P energy: -72.280 bonds (distance) P-C4' energy: -71.002 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -69.661 Dist. restrs. and SS energy: 9.502 (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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -996.324797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.324797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.146926 (E_RNA) where: Base-Base interactions energy: -708.500 where: short stacking energy: -285.518 Base-Backbone interact. energy: 3.956 local terms energy: -305.603434 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -64.742 flat angles C4'-P-C4' energy: -65.835 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -74.979 Dist. restrs. and SS energy: 13.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1421.933590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.933590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.608308 (E_RNA) where: Base-Base interactions energy: -1018.565 where: short stacking energy: -422.700 Base-Backbone interact. energy: -3.195 local terms energy: -407.848019 where: bonds (distance) C4'-P energy: -76.039 bonds (distance) P-C4' energy: -69.973 flat angles C4'-P-C4' energy: -87.321 flat angles P-C4'-P energy: -53.782 tors. eta vs tors. theta energy: -120.733 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1427.188180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.188180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.904888 (E_RNA) where: Base-Base interactions energy: -1013.520 where: short stacking energy: -412.563 Base-Backbone interact. energy: -0.341 local terms energy: -417.043409 where: bonds (distance) C4'-P energy: -71.277 bonds (distance) P-C4' energy: -72.411 flat angles C4'-P-C4' energy: -93.138 flat angles P-C4'-P energy: -62.094 tors. eta vs tors. theta energy: -118.124 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1278.250843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.250843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.107309 (E_RNA) where: Base-Base interactions energy: -887.381 where: short stacking energy: -354.655 Base-Backbone interact. energy: -0.192 local terms energy: -406.534473 where: bonds (distance) C4'-P energy: -82.853 bonds (distance) P-C4' energy: -80.482 flat angles C4'-P-C4' energy: -89.705 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -101.248 Dist. restrs. and SS energy: 15.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1299.907956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.907956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.968089 (E_RNA) where: Base-Base interactions energy: -929.075 where: short stacking energy: -376.728 Base-Backbone interact. energy: -0.470 local terms energy: -374.422879 where: bonds (distance) C4'-P energy: -61.149 bonds (distance) P-C4' energy: -73.431 flat angles C4'-P-C4' energy: -92.066 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -105.889 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: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1238.878065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.878065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.411257 (E_RNA) where: Base-Base interactions energy: -877.291 where: short stacking energy: -359.483 Base-Backbone interact. energy: -0.490 local terms energy: -367.629591 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -67.325 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -62.442 tors. eta vs tors. theta energy: -99.901 Dist. restrs. and SS energy: 6.533 (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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1242.122053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.122053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.197042 (E_RNA) where: Base-Base interactions energy: -891.074 where: short stacking energy: -362.359 Base-Backbone interact. energy: 1.408 local terms energy: -358.531182 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -78.196 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -106.735 Dist. restrs. and SS energy: 6.075 (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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1188.309617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.309617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.621902 (E_RNA) where: Base-Base interactions energy: -837.146 where: short stacking energy: -341.898 Base-Backbone interact. energy: -0.274 local terms energy: -359.202135 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -77.636 flat angles P-C4'-P energy: -49.945 tors. eta vs tors. theta energy: -99.259 Dist. restrs. and SS energy: 8.312 (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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1103.385467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.385467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.341713 (E_RNA) where: Base-Base interactions energy: -784.445 where: short stacking energy: -300.996 Base-Backbone interact. energy: 3.241 local terms energy: -332.137851 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -80.946 flat angles C4'-P-C4' energy: -72.875 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -80.792 Dist. restrs. and SS energy: 9.956 (S_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: -1048.084235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.084235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.386497 (E_RNA) where: Base-Base interactions energy: -752.265 where: short stacking energy: -300.220 Base-Backbone interact. energy: -0.676 local terms energy: -311.444984 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -60.134 flat angles C4'-P-C4' energy: -72.979 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -77.023 Dist. restrs. and SS energy: 16.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -952.675451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.675451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.113157 (E_RNA) where: Base-Base interactions energy: -676.266 where: short stacking energy: -282.583 Base-Backbone interact. energy: -1.331 local terms energy: -307.516615 where: bonds (distance) C4'-P energy: -74.051 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -66.830 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: 32.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1416.778893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.778893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.074254 (E_RNA) where: Base-Base interactions energy: -1008.595 where: short stacking energy: -420.767 Base-Backbone interact. energy: -2.255 local terms energy: -415.224118 where: bonds (distance) C4'-P energy: -76.308 bonds (distance) P-C4' energy: -84.565 flat angles C4'-P-C4' energy: -79.521 flat angles P-C4'-P energy: -56.614 tors. eta vs tors. theta energy: -118.216 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1428.384189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.384189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.610479 (E_RNA) where: Base-Base interactions energy: -1011.496 where: short stacking energy: -424.368 Base-Backbone interact. energy: -1.847 local terms energy: -418.267696 where: bonds (distance) C4'-P energy: -73.260 bonds (distance) P-C4' energy: -70.816 flat angles C4'-P-C4' energy: -93.905 flat angles P-C4'-P energy: -57.056 tors. eta vs tors. theta energy: -123.231 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1339.304345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.304345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.378245 (E_RNA) where: Base-Base interactions energy: -931.950 where: short stacking energy: -395.560 Base-Backbone interact. energy: -0.485 local terms energy: -408.942996 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -79.747 flat angles C4'-P-C4' energy: -82.558 flat angles P-C4'-P energy: -60.618 tors. eta vs tors. theta energy: -115.569 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1225.998963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.998963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.586487 (E_RNA) where: Base-Base interactions energy: -879.953 where: short stacking energy: -333.735 Base-Backbone interact. energy: -4.309 local terms energy: -358.325136 where: bonds (distance) C4'-P energy: -75.457 bonds (distance) P-C4' energy: -70.447 flat angles C4'-P-C4' energy: -86.034 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -83.735 Dist. restrs. and SS energy: 16.588 (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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1291.177607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.177607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.760201 (E_RNA) where: Base-Base interactions energy: -899.829 where: short stacking energy: -369.882 Base-Backbone interact. energy: 1.958 local terms energy: -396.889880 where: bonds (distance) C4'-P energy: -75.893 bonds (distance) P-C4' energy: -72.920 flat angles C4'-P-C4' energy: -86.597 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -109.827 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1186.007480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.007480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.590796 (E_RNA) where: Base-Base interactions energy: -861.372 where: short stacking energy: -343.632 Base-Backbone interact. energy: -0.807 local terms energy: -328.412241 where: bonds (distance) C4'-P energy: -61.476 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -52.296 tors. eta vs tors. theta energy: -90.137 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1213.790090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.790090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.572742 (E_RNA) where: Base-Base interactions energy: -871.534 where: short stacking energy: -356.903 Base-Backbone interact. energy: -2.151 local terms energy: -344.887906 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -77.396 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -102.334 Dist. restrs. and SS energy: 4.783 (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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1074.301365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.301365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.210676 (E_RNA) where: Base-Base interactions energy: -779.760 where: short stacking energy: -320.013 Base-Backbone interact. energy: -0.899 local terms energy: -302.552067 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -77.106 Dist. restrs. and SS energy: 8.909 (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: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1069.933792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.933792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.164938 (E_RNA) where: Base-Base interactions energy: -741.821 where: short stacking energy: -291.178 Base-Backbone interact. energy: 1.977 local terms energy: -341.320833 where: bonds (distance) C4'-P energy: -68.314 bonds (distance) P-C4' energy: -76.686 flat angles C4'-P-C4' energy: -70.475 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: 11.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1035.689826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.689826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.913615 (E_RNA) where: Base-Base interactions energy: -736.160 where: short stacking energy: -294.479 Base-Backbone interact. energy: -4.146 local terms energy: -312.607705 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -65.040 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -79.950 Dist. restrs. and SS energy: 17.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1418.825726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.825726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.975938 (E_RNA) where: Base-Base interactions energy: -1003.332 where: short stacking energy: -396.366 Base-Backbone interact. energy: -1.359 local terms energy: -420.284621 where: bonds (distance) C4'-P energy: -81.878 bonds (distance) P-C4' energy: -74.752 flat angles C4'-P-C4' energy: -84.764 flat angles P-C4'-P energy: -60.369 tors. eta vs tors. theta energy: -118.522 Dist. restrs. and SS energy: 6.150 (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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1384.591580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.591580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.119543 (E_RNA) where: Base-Base interactions energy: -967.684 where: short stacking energy: -405.877 Base-Backbone interact. energy: -2.063 local terms energy: -419.372046 where: bonds (distance) C4'-P energy: -74.101 bonds (distance) P-C4' energy: -72.912 flat angles C4'-P-C4' energy: -85.417 flat angles P-C4'-P energy: -65.610 tors. eta vs tors. theta energy: -121.333 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1325.385351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.385351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.497247 (E_RNA) where: Base-Base interactions energy: -920.528 where: short stacking energy: -391.399 Base-Backbone interact. energy: -0.703 local terms energy: -410.266640 where: bonds (distance) C4'-P energy: -72.758 bonds (distance) P-C4' energy: -83.991 flat angles C4'-P-C4' energy: -87.471 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -110.870 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1337.002150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.002150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.642336 (E_RNA) where: Base-Base interactions energy: -962.205 where: short stacking energy: -375.771 Base-Backbone interact. energy: 5.224 local terms energy: -381.660741 where: bonds (distance) C4'-P energy: -72.212 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -75.766 flat angles P-C4'-P energy: -63.208 tors. eta vs tors. theta energy: -107.799 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1211.407296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.407296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.206603 (E_RNA) where: Base-Base interactions energy: -865.826 where: short stacking energy: -336.122 Base-Backbone interact. energy: 4.811 local terms energy: -370.191476 where: bonds (distance) C4'-P energy: -80.643 bonds (distance) P-C4' energy: -75.781 flat angles C4'-P-C4' energy: -75.509 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -91.310 Dist. restrs. and SS energy: 19.799 (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: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1223.922572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.922572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.295034 (E_RNA) where: Base-Base interactions energy: -894.808 where: short stacking energy: -349.360 Base-Backbone interact. energy: 2.667 local terms energy: -341.154214 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -75.470 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -96.173 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1123.195285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.195285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.291138 (E_RNA) where: Base-Base interactions energy: -767.875 where: short stacking energy: -303.955 Base-Backbone interact. energy: -1.708 local terms energy: -359.707502 where: bonds (distance) C4'-P energy: -75.759 bonds (distance) P-C4' energy: -71.281 flat angles C4'-P-C4' energy: -74.291 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -92.756 Dist. restrs. and SS energy: 6.096 (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: 27 Temperature: 1.250000 Total energy: -1109.951062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.951062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.130913 (E_RNA) where: Base-Base interactions energy: -789.642 where: short stacking energy: -311.854 Base-Backbone interact. energy: -1.716 local terms energy: -330.772996 where: bonds (distance) C4'-P energy: -70.521 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -55.152 tors. eta vs tors. theta energy: -89.643 Dist. restrs. and SS energy: 12.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1091.490779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.490779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.629442 (E_RNA) where: Base-Base interactions energy: -785.464 where: short stacking energy: -300.566 Base-Backbone interact. energy: 6.611 local terms energy: -323.776070 where: bonds (distance) C4'-P energy: -65.605 bonds (distance) P-C4' energy: -75.944 flat angles C4'-P-C4' energy: -65.565 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -74.666 Dist. restrs. and SS energy: 11.139 (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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -990.941720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.941720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.747305 (E_RNA) where: Base-Base interactions energy: -716.707 where: short stacking energy: -273.778 Base-Backbone interact. energy: -1.697 local terms energy: -278.343813 where: bonds (distance) C4'-P energy: -57.270 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -72.184 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1403.955552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.955552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.073000 (E_RNA) where: Base-Base interactions energy: -987.173 where: short stacking energy: -404.552 Base-Backbone interact. energy: -3.005 local terms energy: -420.895048 where: bonds (distance) C4'-P energy: -76.899 bonds (distance) P-C4' energy: -79.371 flat angles C4'-P-C4' energy: -89.008 flat angles P-C4'-P energy: -63.768 tors. eta vs tors. theta energy: -111.849 Dist. restrs. and SS energy: 7.117 (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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1410.641609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.641609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.914066 (E_RNA) where: Base-Base interactions energy: -991.829 where: short stacking energy: -395.590 Base-Backbone interact. energy: -1.048 local terms energy: -421.037626 where: bonds (distance) C4'-P energy: -72.548 bonds (distance) P-C4' energy: -83.234 flat angles C4'-P-C4' energy: -87.660 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -120.816 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1360.012765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.012765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.785569 (E_RNA) where: Base-Base interactions energy: -982.482 where: short stacking energy: -394.646 Base-Backbone interact. energy: 2.810 local terms energy: -382.113779 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -77.442 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -60.870 tors. eta vs tors. theta energy: -110.467 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1313.939499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.939499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.577936 (E_RNA) where: Base-Base interactions energy: -932.586 where: short stacking energy: -388.075 Base-Backbone interact. energy: -0.643 local terms energy: -385.348763 where: bonds (distance) C4'-P energy: -69.156 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -82.111 flat angles P-C4'-P energy: -55.630 tors. eta vs tors. theta energy: -108.743 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: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1274.497726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.497726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.168827 (E_RNA) where: Base-Base interactions energy: -908.412 where: short stacking energy: -362.205 Base-Backbone interact. energy: 0.617 local terms energy: -370.373360 where: bonds (distance) C4'-P energy: -74.299 bonds (distance) P-C4' energy: -66.229 flat angles C4'-P-C4' energy: -83.858 flat angles P-C4'-P energy: -46.681 tors. eta vs tors. theta energy: -99.307 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: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1160.581939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.581939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.977718 (E_RNA) where: Base-Base interactions energy: -831.784 where: short stacking energy: -334.789 Base-Backbone interact. energy: -1.637 local terms energy: -343.557363 where: bonds (distance) C4'-P energy: -62.039 bonds (distance) P-C4' energy: -67.638 flat angles C4'-P-C4' energy: -71.449 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -96.934 Dist. restrs. and SS energy: 16.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1169.043448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.043448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.807932 (E_RNA) where: Base-Base interactions energy: -847.413 where: short stacking energy: -356.626 Base-Backbone interact. energy: 0.730 local terms energy: -332.125233 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -98.242 Dist. restrs. and SS energy: 9.764 (S_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: 28 Temperature: 1.250000 Total energy: -1141.806381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.806381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.754297 (E_RNA) where: Base-Base interactions energy: -836.837 where: short stacking energy: -337.857 Base-Backbone interact. energy: -2.272 local terms energy: -320.645096 where: bonds (distance) C4'-P energy: -69.042 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -70.198 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -86.246 Dist. restrs. and SS energy: 17.948 (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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1064.463719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.463719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.991701 (E_RNA) where: Base-Base interactions energy: -762.432 where: short stacking energy: -293.670 Base-Backbone interact. energy: 3.293 local terms energy: -321.852808 where: bonds (distance) C4'-P energy: -58.551 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -82.842 Dist. restrs. and SS energy: 16.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -957.550764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.550764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.147154 (E_RNA) where: Base-Base interactions energy: -688.952 where: short stacking energy: -266.550 Base-Backbone interact. energy: 3.718 local terms energy: -290.913246 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -49.989 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: 18.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1401.504028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.504028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.661790 (E_RNA) where: Base-Base interactions energy: -987.376 where: short stacking energy: -408.208 Base-Backbone interact. energy: 0.865 local terms energy: -422.150578 where: bonds (distance) C4'-P energy: -74.157 bonds (distance) P-C4' energy: -81.189 flat angles C4'-P-C4' energy: -91.086 flat angles P-C4'-P energy: -62.420 tors. eta vs tors. theta energy: -113.300 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1406.086897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.086897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.264135 (E_RNA) where: Base-Base interactions energy: -991.034 where: short stacking energy: -410.801 Base-Backbone interact. energy: 0.067 local terms energy: -418.296364 where: bonds (distance) C4'-P energy: -82.671 bonds (distance) P-C4' energy: -71.417 flat angles C4'-P-C4' energy: -97.439 flat angles P-C4'-P energy: -54.959 tors. eta vs tors. theta energy: -111.810 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: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1348.484746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.484746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.298349 (E_RNA) where: Base-Base interactions energy: -952.657 where: short stacking energy: -406.560 Base-Backbone interact. energy: 1.844 local terms energy: -405.485023 where: bonds (distance) C4'-P energy: -71.649 bonds (distance) P-C4' energy: -76.358 flat angles C4'-P-C4' energy: -81.095 flat angles P-C4'-P energy: -61.562 tors. eta vs tors. theta energy: -114.822 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1295.624013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.624013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.020962 (E_RNA) where: Base-Base interactions energy: -905.223 where: short stacking energy: -380.417 Base-Backbone interact. energy: 1.027 local terms energy: -395.825026 where: bonds (distance) C4'-P energy: -72.188 bonds (distance) P-C4' energy: -72.605 flat angles C4'-P-C4' energy: -90.939 flat angles P-C4'-P energy: -57.110 tors. eta vs tors. theta energy: -102.983 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1310.385573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.385573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.398507 (E_RNA) where: Base-Base interactions energy: -935.658 where: short stacking energy: -380.158 Base-Backbone interact. energy: 1.731 local terms energy: -381.471568 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -80.074 flat angles C4'-P-C4' energy: -83.227 flat angles P-C4'-P energy: -56.100 tors. eta vs tors. theta energy: -102.081 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1213.968966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.968966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.701409 (E_RNA) where: Base-Base interactions energy: -856.424 where: short stacking energy: -346.689 Base-Backbone interact. energy: 2.167 local terms energy: -369.444435 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -79.033 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -53.249 tors. eta vs tors. theta energy: -97.742 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1143.616261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.616261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.710102 (E_RNA) where: Base-Base interactions energy: -817.087 where: short stacking energy: -323.691 Base-Backbone interact. energy: -1.715 local terms energy: -338.908832 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -72.359 flat angles C4'-P-C4' energy: -71.094 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -90.578 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1148.243152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.243152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.616569 (E_RNA) where: Base-Base interactions energy: -832.652 where: short stacking energy: -342.561 Base-Backbone interact. energy: -5.461 local terms energy: -320.504441 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -67.148 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -90.836 Dist. restrs. and SS energy: 10.373 (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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1105.049122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.049122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.314141 (E_RNA) where: Base-Base interactions energy: -803.454 where: short stacking energy: -315.637 Base-Backbone interact. energy: 2.579 local terms energy: -317.438895 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -71.973 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -92.809 Dist. restrs. and SS energy: 13.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -939.044543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.044543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.077606 (E_RNA) where: Base-Base interactions energy: -670.449 where: short stacking energy: -254.217 Base-Backbone interact. energy: 1.428 local terms energy: -278.056158 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -67.452 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1420.897520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.897520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.178368 (E_RNA) where: Base-Base interactions energy: -983.354 where: short stacking energy: -407.566 Base-Backbone interact. energy: -3.022 local terms energy: -439.802891 where: bonds (distance) C4'-P energy: -78.146 bonds (distance) P-C4' energy: -77.394 flat angles C4'-P-C4' energy: -94.137 flat angles P-C4'-P energy: -68.817 tors. eta vs tors. theta energy: -121.309 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1404.240899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.240899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.810901 (E_RNA) where: Base-Base interactions energy: -990.587 where: short stacking energy: -401.159 Base-Backbone interact. energy: -2.133 local terms energy: -414.090314 where: bonds (distance) C4'-P energy: -77.859 bonds (distance) P-C4' energy: -75.134 flat angles C4'-P-C4' energy: -81.408 flat angles P-C4'-P energy: -64.118 tors. eta vs tors. theta energy: -115.572 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: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1368.159887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.159887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.452805 (E_RNA) where: Base-Base interactions energy: -973.444 where: short stacking energy: -404.710 Base-Backbone interact. energy: -0.396 local terms energy: -403.612021 where: bonds (distance) C4'-P energy: -73.247 bonds (distance) P-C4' energy: -76.025 flat angles C4'-P-C4' energy: -86.666 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -120.033 Dist. restrs. and SS energy: 9.293 (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: 30 Temperature: 1.050000 Total energy: -1315.467556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.467556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.268891 (E_RNA) where: Base-Base interactions energy: -919.174 where: short stacking energy: -377.158 Base-Backbone interact. energy: 0.314 local terms energy: -401.408958 where: bonds (distance) C4'-P energy: -77.457 bonds (distance) P-C4' energy: -75.221 flat angles C4'-P-C4' energy: -83.877 flat angles P-C4'-P energy: -56.935 tors. eta vs tors. theta energy: -107.919 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: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1291.429591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.429591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.237489 (E_RNA) where: Base-Base interactions energy: -898.442 where: short stacking energy: -374.343 Base-Backbone interact. energy: -2.626 local terms energy: -397.169269 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -78.829 flat angles C4'-P-C4' energy: -87.902 flat angles P-C4'-P energy: -58.653 tors. eta vs tors. theta energy: -110.026 Dist. restrs. and SS energy: 6.808 (S_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: 30 Temperature: 1.150000 Total energy: -1208.503014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.503014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.264756 (E_RNA) where: Base-Base interactions energy: -869.648 where: short stacking energy: -344.040 Base-Backbone interact. energy: 0.682 local terms energy: -350.298957 where: bonds (distance) C4'-P energy: -60.596 bonds (distance) P-C4' energy: -84.668 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -96.132 Dist. restrs. and SS energy: 10.762 (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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1137.545481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.545481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.860278 (E_RNA) where: Base-Base interactions energy: -795.100 where: short stacking energy: -315.054 Base-Backbone interact. energy: -1.864 local terms energy: -351.896241 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -71.661 flat angles C4'-P-C4' energy: -71.910 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -92.674 Dist. restrs. and SS energy: 11.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1134.594567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.594567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.088479 (E_RNA) where: Base-Base interactions energy: -807.535 where: short stacking energy: -323.716 Base-Backbone interact. energy: 0.709 local terms energy: -337.262736 where: bonds (distance) C4'-P energy: -67.760 bonds (distance) P-C4' energy: -61.871 flat angles C4'-P-C4' energy: -74.448 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -86.901 Dist. restrs. and SS energy: 9.494 (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: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1131.513588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.513588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.929839 (E_RNA) where: Base-Base interactions energy: -808.365 where: short stacking energy: -315.601 Base-Backbone interact. energy: -2.844 local terms energy: -330.720918 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -92.415 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1011.929773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.929773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.587969 (E_RNA) where: Base-Base interactions energy: -713.641 where: short stacking energy: -287.727 Base-Backbone interact. energy: 0.081 local terms energy: -312.028032 where: bonds (distance) C4'-P energy: -66.863 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -66.023 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: 13.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1417.410425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.410425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.230714 (E_RNA) where: Base-Base interactions energy: -1010.803 where: short stacking energy: -422.462 Base-Backbone interact. energy: -0.557 local terms energy: -413.870212 where: bonds (distance) C4'-P energy: -75.808 bonds (distance) P-C4' energy: -71.377 flat angles C4'-P-C4' energy: -88.187 flat angles P-C4'-P energy: -62.362 tors. eta vs tors. theta energy: -116.136 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1391.383689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.383689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.873263 (E_RNA) where: Base-Base interactions energy: -993.279 where: short stacking energy: -385.503 Base-Backbone interact. energy: -1.484 local terms energy: -399.110968 where: bonds (distance) C4'-P energy: -73.981 bonds (distance) P-C4' energy: -69.726 flat angles C4'-P-C4' energy: -77.093 flat angles P-C4'-P energy: -62.209 tors. eta vs tors. theta energy: -116.101 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1369.349850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.349850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.678359 (E_RNA) where: Base-Base interactions energy: -967.490 where: short stacking energy: -393.532 Base-Backbone interact. energy: 0.791 local terms energy: -411.979164 where: bonds (distance) C4'-P energy: -71.632 bonds (distance) P-C4' energy: -75.240 flat angles C4'-P-C4' energy: -91.736 flat angles P-C4'-P energy: -59.755 tors. eta vs tors. theta energy: -113.616 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1312.565735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.565735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.923835 (E_RNA) where: Base-Base interactions energy: -943.681 where: short stacking energy: -410.376 Base-Backbone interact. energy: -1.506 local terms energy: -371.736303 where: bonds (distance) C4'-P energy: -66.439 bonds (distance) P-C4' energy: -63.241 flat angles C4'-P-C4' energy: -69.025 flat angles P-C4'-P energy: -57.853 tors. eta vs tors. theta energy: -115.179 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1291.789540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.789540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.999711 (E_RNA) where: Base-Base interactions energy: -931.259 where: short stacking energy: -378.571 Base-Backbone interact. energy: 1.087 local terms energy: -365.828419 where: bonds (distance) C4'-P energy: -66.096 bonds (distance) P-C4' energy: -66.168 flat angles C4'-P-C4' energy: -81.656 flat angles P-C4'-P energy: -45.981 tors. eta vs tors. theta energy: -105.928 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: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1198.343414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.343414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.153535 (E_RNA) where: Base-Base interactions energy: -852.266 where: short stacking energy: -344.461 Base-Backbone interact. energy: 0.869 local terms energy: -362.755909 where: bonds (distance) C4'-P energy: -63.868 bonds (distance) P-C4' energy: -72.947 flat angles C4'-P-C4' energy: -76.913 flat angles P-C4'-P energy: -54.839 tors. eta vs tors. theta energy: -94.189 Dist. restrs. and SS energy: 15.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1135.086191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.086191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.489047 (E_RNA) where: Base-Base interactions energy: -804.420 where: short stacking energy: -324.384 Base-Backbone interact. energy: -0.857 local terms energy: -341.212503 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -86.284 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -88.469 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1160.520433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.520433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.147304 (E_RNA) where: Base-Base interactions energy: -813.133 where: short stacking energy: -323.709 Base-Backbone interact. energy: 3.352 local terms energy: -355.366498 where: bonds (distance) C4'-P energy: -65.026 bonds (distance) P-C4' energy: -77.235 flat angles C4'-P-C4' energy: -70.388 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -92.533 Dist. restrs. and SS energy: 4.627 (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: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1091.646030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.646030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.940049 (E_RNA) where: Base-Base interactions energy: -788.883 where: short stacking energy: -312.516 Base-Backbone interact. energy: -1.853 local terms energy: -311.204489 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -71.349 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -79.023 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1012.775178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.775178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.226656 (E_RNA) where: Base-Base interactions energy: -756.662 where: short stacking energy: -294.849 Base-Backbone interact. energy: 3.426 local terms energy: -270.990765 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: 11.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1404.059933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.059933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.091546 (E_RNA) where: Base-Base interactions energy: -985.112 where: short stacking energy: -405.821 Base-Backbone interact. energy: -3.864 local terms energy: -418.115522 where: bonds (distance) C4'-P energy: -79.601 bonds (distance) P-C4' energy: -78.926 flat angles C4'-P-C4' energy: -84.184 flat angles P-C4'-P energy: -61.691 tors. eta vs tors. theta energy: -113.713 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1394.440051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.440051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.488728 (E_RNA) where: Base-Base interactions energy: -992.778 where: short stacking energy: -411.122 Base-Backbone interact. energy: 0.967 local terms energy: -409.677096 where: bonds (distance) C4'-P energy: -78.004 bonds (distance) P-C4' energy: -81.700 flat angles C4'-P-C4' energy: -87.188 flat angles P-C4'-P energy: -52.640 tors. eta vs tors. theta energy: -110.144 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1338.270214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.270214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.834960 (E_RNA) where: Base-Base interactions energy: -953.780 where: short stacking energy: -399.879 Base-Backbone interact. energy: -2.179 local terms energy: -387.876350 where: bonds (distance) C4'-P energy: -68.442 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -88.551 flat angles P-C4'-P energy: -58.851 tors. eta vs tors. theta energy: -111.090 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1356.244963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.244963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.614701 (E_RNA) where: Base-Base interactions energy: -965.951 where: short stacking energy: -414.809 Base-Backbone interact. energy: -5.261 local terms energy: -393.402786 where: bonds (distance) C4'-P energy: -74.649 bonds (distance) P-C4' energy: -69.032 flat angles C4'-P-C4' energy: -79.771 flat angles P-C4'-P energy: -52.604 tors. eta vs tors. theta energy: -117.347 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1285.393856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.393856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.530530 (E_RNA) where: Base-Base interactions energy: -910.337 where: short stacking energy: -375.118 Base-Backbone interact. energy: 0.582 local terms energy: -381.775394 where: bonds (distance) C4'-P energy: -63.543 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -78.898 flat angles P-C4'-P energy: -56.258 tors. eta vs tors. theta energy: -107.935 Dist. restrs. and SS energy: 6.137 (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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1212.868600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.868600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.079876 (E_RNA) where: Base-Base interactions energy: -865.719 where: short stacking energy: -339.622 Base-Backbone interact. energy: -0.404 local terms energy: -358.956927 where: bonds (distance) C4'-P energy: -65.137 bonds (distance) P-C4' energy: -72.841 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -98.893 Dist. restrs. and SS energy: 12.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1160.423746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.423746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.780730 (E_RNA) where: Base-Base interactions energy: -823.744 where: short stacking energy: -318.486 Base-Backbone interact. energy: 4.829 local terms energy: -358.865669 where: bonds (distance) C4'-P energy: -72.054 bonds (distance) P-C4' energy: -67.234 flat angles C4'-P-C4' energy: -72.070 flat angles P-C4'-P energy: -56.735 tors. eta vs tors. theta energy: -90.773 Dist. restrs. and SS energy: 17.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1082.046146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.046146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.270929 (E_RNA) where: Base-Base interactions energy: -763.205 where: short stacking energy: -319.303 Base-Backbone interact. energy: -1.197 local terms energy: -334.868600 where: bonds (distance) C4'-P energy: -76.215 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -54.121 tors. eta vs tors. theta energy: -84.090 Dist. restrs. and SS energy: 17.225 (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: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1115.065150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.065150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.952580 (E_RNA) where: Base-Base interactions energy: -796.336 where: short stacking energy: -323.830 Base-Backbone interact. energy: -3.248 local terms energy: -331.368633 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -55.782 tors. eta vs tors. theta energy: -88.493 Dist. restrs. and SS energy: 15.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1062.771928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.771928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.350757 (E_RNA) where: Base-Base interactions energy: -758.919 where: short stacking energy: -299.764 Base-Backbone interact. energy: -0.987 local terms energy: -317.444611 where: bonds (distance) C4'-P energy: -66.999 bonds (distance) P-C4' energy: -60.217 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -90.237 Dist. restrs. and SS energy: 14.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1399.261371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.261371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.694858 (E_RNA) where: Base-Base interactions energy: -1004.008 where: short stacking energy: -411.078 Base-Backbone interact. energy: -2.460 local terms energy: -397.226626 where: bonds (distance) C4'-P energy: -66.714 bonds (distance) P-C4' energy: -84.057 flat angles C4'-P-C4' energy: -89.235 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -110.446 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: 33 Temperature: 0.950000 Total energy: -1370.413599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.413599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.142620 (E_RNA) where: Base-Base interactions energy: -940.087 where: short stacking energy: -408.544 Base-Backbone interact. energy: 0.991 local terms energy: -437.046854 where: bonds (distance) C4'-P energy: -83.208 bonds (distance) P-C4' energy: -78.523 flat angles C4'-P-C4' energy: -90.308 flat angles P-C4'-P energy: -66.664 tors. eta vs tors. theta energy: -118.344 Dist. restrs. and SS energy: 5.729 (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: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1362.794432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.794432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.445062 (E_RNA) where: Base-Base interactions energy: -969.156 where: short stacking energy: -395.822 Base-Backbone interact. energy: 2.838 local terms energy: -405.127723 where: bonds (distance) C4'-P energy: -76.792 bonds (distance) P-C4' energy: -75.652 flat angles C4'-P-C4' energy: -87.358 flat angles P-C4'-P energy: -51.627 tors. eta vs tors. theta energy: -113.698 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1355.553514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.553514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.350877 (E_RNA) where: Base-Base interactions energy: -967.987 where: short stacking energy: -384.432 Base-Backbone interact. energy: -0.915 local terms energy: -392.449096 where: bonds (distance) C4'-P energy: -76.656 bonds (distance) P-C4' energy: -78.434 flat angles C4'-P-C4' energy: -75.292 flat angles P-C4'-P energy: -54.611 tors. eta vs tors. theta energy: -107.455 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1280.574938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.574938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.961522 (E_RNA) where: Base-Base interactions energy: -907.878 where: short stacking energy: -376.265 Base-Backbone interact. energy: -0.224 local terms energy: -379.859582 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -81.408 flat angles C4'-P-C4' energy: -87.019 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -106.850 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: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1205.452228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.452228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.201854 (E_RNA) where: Base-Base interactions energy: -839.048 where: short stacking energy: -333.870 Base-Backbone interact. energy: -3.064 local terms energy: -374.089716 where: bonds (distance) C4'-P energy: -73.422 bonds (distance) P-C4' energy: -67.759 flat angles C4'-P-C4' energy: -81.420 flat angles P-C4'-P energy: -54.726 tors. eta vs tors. theta energy: -96.763 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1195.456428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.456428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.822203 (E_RNA) where: Base-Base interactions energy: -860.865 where: short stacking energy: -351.347 Base-Backbone interact. energy: 2.369 local terms energy: -345.326903 where: bonds (distance) C4'-P energy: -67.563 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -75.726 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -101.299 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1161.259722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.259722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.608612 (E_RNA) where: Base-Base interactions energy: -821.779 where: short stacking energy: -322.924 Base-Backbone interact. energy: -1.710 local terms energy: -347.119541 where: bonds (distance) C4'-P energy: -73.505 bonds (distance) P-C4' energy: -67.432 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -95.863 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1071.578612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.578612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.709375 (E_RNA) where: Base-Base interactions energy: -767.747 where: short stacking energy: -320.886 Base-Backbone interact. energy: -0.269 local terms energy: -315.693430 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -68.471 flat angles C4'-P-C4' energy: -71.938 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: 12.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1029.851204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.851204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.896240 (E_RNA) where: Base-Base interactions energy: -727.224 where: short stacking energy: -287.449 Base-Backbone interact. energy: -0.558 local terms energy: -317.114587 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -61.394 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -76.530 Dist. restrs. and SS energy: 15.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1423.090907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.090907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.166623 (E_RNA) where: Base-Base interactions energy: -997.737 where: short stacking energy: -426.598 Base-Backbone interact. energy: -3.978 local terms energy: -424.452359 where: bonds (distance) C4'-P energy: -83.784 bonds (distance) P-C4' energy: -74.207 flat angles C4'-P-C4' energy: -90.619 flat angles P-C4'-P energy: -59.888 tors. eta vs tors. theta energy: -115.954 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1366.293597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.293597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.289387 (E_RNA) where: Base-Base interactions energy: -958.539 where: short stacking energy: -398.639 Base-Backbone interact. energy: -2.076 local terms energy: -411.675251 where: bonds (distance) C4'-P energy: -69.869 bonds (distance) P-C4' energy: -82.355 flat angles C4'-P-C4' energy: -84.471 flat angles P-C4'-P energy: -60.195 tors. eta vs tors. theta energy: -114.786 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1372.535639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.535639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.657958 (E_RNA) where: Base-Base interactions energy: -987.743 where: short stacking energy: -398.527 Base-Backbone interact. energy: -2.608 local terms energy: -390.306117 where: bonds (distance) C4'-P energy: -68.206 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -88.725 flat angles P-C4'-P energy: -64.529 tors. eta vs tors. theta energy: -113.452 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1323.297733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.297733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.823359 (E_RNA) where: Base-Base interactions energy: -941.524 where: short stacking energy: -387.925 Base-Backbone interact. energy: -0.899 local terms energy: -392.399980 where: bonds (distance) C4'-P energy: -70.418 bonds (distance) P-C4' energy: -71.850 flat angles C4'-P-C4' energy: -77.200 flat angles P-C4'-P energy: -63.944 tors. eta vs tors. theta energy: -108.987 Dist. restrs. and SS energy: 11.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1282.784482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.784482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.364765 (E_RNA) where: Base-Base interactions energy: -921.444 where: short stacking energy: -372.166 Base-Backbone interact. energy: 0.899 local terms energy: -368.819102 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -78.057 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -107.524 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1215.986968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.986968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.694837 (E_RNA) where: Base-Base interactions energy: -864.137 where: short stacking energy: -335.284 Base-Backbone interact. energy: -1.160 local terms energy: -357.398614 where: bonds (distance) C4'-P energy: -73.072 bonds (distance) P-C4' energy: -70.599 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -96.679 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: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1154.055943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.055943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.189587 (E_RNA) where: Base-Base interactions energy: -804.570 where: short stacking energy: -321.294 Base-Backbone interact. energy: -1.420 local terms energy: -357.199591 where: bonds (distance) C4'-P energy: -60.909 bonds (distance) P-C4' energy: -66.642 flat angles C4'-P-C4' energy: -78.228 flat angles P-C4'-P energy: -52.362 tors. eta vs tors. theta energy: -99.058 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1161.284374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.284374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.790317 (E_RNA) where: Base-Base interactions energy: -829.673 where: short stacking energy: -319.413 Base-Backbone interact. energy: -1.707 local terms energy: -340.410659 where: bonds (distance) C4'-P energy: -60.962 bonds (distance) P-C4' energy: -64.531 flat angles C4'-P-C4' energy: -82.498 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -86.540 Dist. restrs. and SS energy: 10.506 (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: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1020.295680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.295680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.308570 (E_RNA) where: Base-Base interactions energy: -718.325 where: short stacking energy: -277.542 Base-Backbone interact. energy: -1.783 local terms energy: -312.200202 where: bonds (distance) C4'-P energy: -54.656 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -74.965 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1045.549885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.549885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.426685 (E_RNA) where: Base-Base interactions energy: -766.235 where: short stacking energy: -315.103 Base-Backbone interact. energy: 0.555 local terms energy: -293.746956 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -66.734 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -87.070 Dist. restrs. and SS energy: 13.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1422.961528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.961528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.609686 (E_RNA) where: Base-Base interactions energy: -993.012 where: short stacking energy: -427.454 Base-Backbone interact. energy: -1.680 local terms energy: -432.917853 where: bonds (distance) C4'-P energy: -85.255 bonds (distance) P-C4' energy: -78.678 flat angles C4'-P-C4' energy: -90.995 flat angles P-C4'-P energy: -58.131 tors. eta vs tors. theta energy: -119.859 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1412.653051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.653051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.553716 (E_RNA) where: Base-Base interactions energy: -997.273 where: short stacking energy: -400.762 Base-Backbone interact. energy: 3.736 local terms energy: -426.016653 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -86.743 flat angles C4'-P-C4' energy: -95.799 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -116.512 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1343.989082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.989082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.126189 (E_RNA) where: Base-Base interactions energy: -942.660 where: short stacking energy: -401.709 Base-Backbone interact. energy: -3.979 local terms energy: -403.487389 where: bonds (distance) C4'-P energy: -77.658 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -79.926 flat angles P-C4'-P energy: -59.956 tors. eta vs tors. theta energy: -114.006 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1351.700558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.700558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.049455 (E_RNA) where: Base-Base interactions energy: -960.416 where: short stacking energy: -397.731 Base-Backbone interact. energy: -0.708 local terms energy: -395.925174 where: bonds (distance) C4'-P energy: -71.236 bonds (distance) P-C4' energy: -80.305 flat angles C4'-P-C4' energy: -74.287 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -114.856 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1279.433637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.433637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.595119 (E_RNA) where: Base-Base interactions energy: -908.900 where: short stacking energy: -365.706 Base-Backbone interact. energy: 6.887 local terms energy: -384.582531 where: bonds (distance) C4'-P energy: -75.637 bonds (distance) P-C4' energy: -65.287 flat angles C4'-P-C4' energy: -79.689 flat angles P-C4'-P energy: -57.359 tors. eta vs tors. theta energy: -106.610 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1175.619230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.619230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.858280 (E_RNA) where: Base-Base interactions energy: -842.649 where: short stacking energy: -328.577 Base-Backbone interact. energy: -0.723 local terms energy: -343.486788 where: bonds (distance) C4'-P energy: -65.276 bonds (distance) P-C4' energy: -72.050 flat angles C4'-P-C4' energy: -69.554 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -91.153 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1158.715045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.715045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.277920 (E_RNA) where: Base-Base interactions energy: -830.658 where: short stacking energy: -332.318 Base-Backbone interact. energy: -0.603 local terms energy: -338.017502 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -65.221 flat angles C4'-P-C4' energy: -70.269 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -93.684 Dist. restrs. and SS energy: 10.563 (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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1163.364045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.364045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.452170 (E_RNA) where: Base-Base interactions energy: -831.265 where: short stacking energy: -330.428 Base-Backbone interact. energy: 0.049 local terms energy: -341.236289 where: bonds (distance) C4'-P energy: -70.378 bonds (distance) P-C4' energy: -69.998 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -91.144 Dist. restrs. and SS energy: 9.088 (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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1079.793970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.793970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.032999 (E_RNA) where: Base-Base interactions energy: -754.428 where: short stacking energy: -306.631 Base-Backbone interact. energy: -0.676 local terms energy: -338.929478 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -70.672 flat angles C4'-P-C4' energy: -69.088 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -84.241 Dist. restrs. and SS energy: 14.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1063.091195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.091195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.139887 (E_RNA) where: Base-Base interactions energy: -758.601 where: short stacking energy: -288.034 Base-Backbone interact. energy: -1.711 local terms energy: -307.828411 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -82.461 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1423.886137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.886137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.117889 (E_RNA) where: Base-Base interactions energy: -1019.110 where: short stacking energy: -423.196 Base-Backbone interact. energy: 3.405 local terms energy: -415.412646 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -82.826 flat angles C4'-P-C4' energy: -88.287 flat angles P-C4'-P energy: -66.569 tors. eta vs tors. theta energy: -116.908 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1415.044398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.044398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.608359 (E_RNA) where: Base-Base interactions energy: -1016.791 where: short stacking energy: -412.601 Base-Backbone interact. energy: 3.550 local terms energy: -409.367294 where: bonds (distance) C4'-P energy: -71.219 bonds (distance) P-C4' energy: -75.641 flat angles C4'-P-C4' energy: -87.584 flat angles P-C4'-P energy: -56.790 tors. eta vs tors. theta energy: -118.133 Dist. restrs. and SS energy: 7.564 (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: 36 Temperature: 1.000000 Total energy: -1356.088250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.088250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.826443 (E_RNA) where: Base-Base interactions energy: -956.930 where: short stacking energy: -392.666 Base-Backbone interact. energy: -0.445 local terms energy: -403.451325 where: bonds (distance) C4'-P energy: -69.377 bonds (distance) P-C4' energy: -70.729 flat angles C4'-P-C4' energy: -94.320 flat angles P-C4'-P energy: -51.361 tors. eta vs tors. theta energy: -117.664 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1346.530087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.530087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.072267 (E_RNA) where: Base-Base interactions energy: -941.890 where: short stacking energy: -384.644 Base-Backbone interact. energy: 1.087 local terms energy: -413.268862 where: bonds (distance) C4'-P energy: -79.221 bonds (distance) P-C4' energy: -74.936 flat angles C4'-P-C4' energy: -87.717 flat angles P-C4'-P energy: -55.889 tors. eta vs tors. theta energy: -115.505 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1299.765805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.765805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.690787 (E_RNA) where: Base-Base interactions energy: -931.239 where: short stacking energy: -368.112 Base-Backbone interact. energy: 3.476 local terms energy: -375.928557 where: bonds (distance) C4'-P energy: -65.256 bonds (distance) P-C4' energy: -74.281 flat angles C4'-P-C4' energy: -78.905 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -100.043 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: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1158.282882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.282882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.783962 (E_RNA) where: Base-Base interactions energy: -841.868 where: short stacking energy: -321.006 Base-Backbone interact. energy: -2.537 local terms energy: -331.378580 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -66.427 flat angles C4'-P-C4' energy: -82.261 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -88.094 Dist. restrs. and SS energy: 17.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1188.131228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.131228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.996144 (E_RNA) where: Base-Base interactions energy: -836.433 where: short stacking energy: -350.009 Base-Backbone interact. energy: -3.213 local terms energy: -357.349684 where: bonds (distance) C4'-P energy: -58.236 bonds (distance) P-C4' energy: -71.287 flat angles C4'-P-C4' energy: -84.024 flat angles P-C4'-P energy: -52.534 tors. eta vs tors. theta energy: -91.268 Dist. restrs. and SS energy: 8.865 (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: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1164.722302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.722302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.126528 (E_RNA) where: Base-Base interactions energy: -848.624 where: short stacking energy: -336.651 Base-Backbone interact. energy: 3.026 local terms energy: -325.528162 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -74.354 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -86.794 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1091.300459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.300459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.911040 (E_RNA) where: Base-Base interactions energy: -778.235 where: short stacking energy: -316.504 Base-Backbone interact. energy: 1.387 local terms energy: -323.062629 where: bonds (distance) C4'-P energy: -64.594 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -67.290 flat angles P-C4'-P energy: -53.623 tors. eta vs tors. theta energy: -82.860 Dist. restrs. and SS energy: 8.611 (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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1099.715382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.715382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.311928 (E_RNA) where: Base-Base interactions energy: -764.169 where: short stacking energy: -306.258 Base-Backbone interact. energy: 0.592 local terms energy: -344.734600 where: bonds (distance) C4'-P energy: -69.073 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -65.904 flat angles P-C4'-P energy: -58.310 tors. eta vs tors. theta energy: -80.980 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1407.128819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.128819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.116943 (E_RNA) where: Base-Base interactions energy: -1005.400 where: short stacking energy: -418.223 Base-Backbone interact. energy: -0.590 local terms energy: -407.127164 where: bonds (distance) C4'-P energy: -79.990 bonds (distance) P-C4' energy: -74.099 flat angles C4'-P-C4' energy: -83.397 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -117.653 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1388.929919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.929919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.728751 (E_RNA) where: Base-Base interactions energy: -1001.869 where: short stacking energy: -411.688 Base-Backbone interact. energy: -2.302 local terms energy: -393.558048 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -61.008 flat angles C4'-P-C4' energy: -87.108 flat angles P-C4'-P energy: -58.886 tors. eta vs tors. theta energy: -113.077 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1363.621855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.621855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.860343 (E_RNA) where: Base-Base interactions energy: -970.684 where: short stacking energy: -398.128 Base-Backbone interact. energy: -2.779 local terms energy: -401.397216 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -78.354 flat angles C4'-P-C4' energy: -84.170 flat angles P-C4'-P energy: -60.991 tors. eta vs tors. theta energy: -116.851 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1314.249419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.249419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.125029 (E_RNA) where: Base-Base interactions energy: -935.984 where: short stacking energy: -388.555 Base-Backbone interact. energy: -2.577 local terms energy: -383.564755 where: bonds (distance) C4'-P energy: -69.476 bonds (distance) P-C4' energy: -69.722 flat angles C4'-P-C4' energy: -82.856 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -110.626 Dist. restrs. and SS energy: 7.876 (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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1307.832174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.832174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.743632 (E_RNA) where: Base-Base interactions energy: -918.230 where: short stacking energy: -370.603 Base-Backbone interact. energy: -1.775 local terms energy: -394.738420 where: bonds (distance) C4'-P energy: -65.816 bonds (distance) P-C4' energy: -84.852 flat angles C4'-P-C4' energy: -83.063 flat angles P-C4'-P energy: -62.530 tors. eta vs tors. theta energy: -98.478 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1227.643793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.643793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.279186 (E_RNA) where: Base-Base interactions energy: -880.814 where: short stacking energy: -369.272 Base-Backbone interact. energy: 0.008 local terms energy: -356.472726 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -82.063 flat angles P-C4'-P energy: -52.797 tors. eta vs tors. theta energy: -104.329 Dist. restrs. and SS energy: 9.635 (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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1142.604388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.604388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.706964 (E_RNA) where: Base-Base interactions energy: -818.998 where: short stacking energy: -320.711 Base-Backbone interact. energy: -0.954 local terms energy: -340.755367 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -77.305 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -82.082 Dist. restrs. and SS energy: 18.103 (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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1113.382507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.382507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.741270 (E_RNA) where: Base-Base interactions energy: -794.691 where: short stacking energy: -312.508 Base-Backbone interact. energy: 0.433 local terms energy: -331.483265 where: bonds (distance) C4'-P energy: -60.119 bonds (distance) P-C4' energy: -67.523 flat angles C4'-P-C4' energy: -77.754 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -85.957 Dist. restrs. and SS energy: 12.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1107.179868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.179868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.369591 (E_RNA) where: Base-Base interactions energy: -774.557 where: short stacking energy: -297.842 Base-Backbone interact. energy: -1.762 local terms energy: -339.050566 where: bonds (distance) C4'-P energy: -68.292 bonds (distance) P-C4' energy: -66.298 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -92.157 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1027.201805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.201805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.509136 (E_RNA) where: Base-Base interactions energy: -731.797 where: short stacking energy: -288.943 Base-Backbone interact. energy: -0.771 local terms energy: -302.941724 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -66.187 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1423.514627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.514627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.454718 (E_RNA) where: Base-Base interactions energy: -1005.427 where: short stacking energy: -407.038 Base-Backbone interact. energy: -2.158 local terms energy: -425.869426 where: bonds (distance) C4'-P energy: -76.188 bonds (distance) P-C4' energy: -82.674 flat angles C4'-P-C4' energy: -91.494 flat angles P-C4'-P energy: -62.394 tors. eta vs tors. theta energy: -113.119 Dist. restrs. and SS energy: 9.940 (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: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1380.902692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.902692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.556101 (E_RNA) where: Base-Base interactions energy: -968.840 where: short stacking energy: -398.630 Base-Backbone interact. energy: -1.137 local terms energy: -416.578881 where: bonds (distance) C4'-P energy: -78.904 bonds (distance) P-C4' energy: -79.498 flat angles C4'-P-C4' energy: -89.941 flat angles P-C4'-P energy: -55.219 tors. eta vs tors. theta energy: -113.018 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1350.636249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.636249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.876278 (E_RNA) where: Base-Base interactions energy: -957.688 where: short stacking energy: -397.838 Base-Backbone interact. energy: -1.208 local terms energy: -398.980233 where: bonds (distance) C4'-P energy: -76.743 bonds (distance) P-C4' energy: -78.421 flat angles C4'-P-C4' energy: -79.670 flat angles P-C4'-P energy: -56.151 tors. eta vs tors. theta energy: -107.996 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1328.976944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.976944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.460082 (E_RNA) where: Base-Base interactions energy: -940.247 where: short stacking energy: -380.198 Base-Backbone interact. energy: -2.926 local terms energy: -392.287100 where: bonds (distance) C4'-P energy: -77.844 bonds (distance) P-C4' energy: -73.652 flat angles C4'-P-C4' energy: -81.816 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -102.350 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1280.239185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.239185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.689285 (E_RNA) where: Base-Base interactions energy: -908.050 where: short stacking energy: -372.598 Base-Backbone interact. energy: 0.428 local terms energy: -380.067517 where: bonds (distance) C4'-P energy: -64.664 bonds (distance) P-C4' energy: -86.314 flat angles C4'-P-C4' energy: -74.482 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -106.377 Dist. restrs. and SS energy: 7.450 (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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1236.317177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.317177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.774325 (E_RNA) where: Base-Base interactions energy: -869.987 where: short stacking energy: -345.601 Base-Backbone interact. energy: -4.066 local terms energy: -367.721325 where: bonds (distance) C4'-P energy: -79.916 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -55.592 tors. eta vs tors. theta energy: -91.808 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1151.383815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.383815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.048181 (E_RNA) where: Base-Base interactions energy: -836.093 where: short stacking energy: -343.010 Base-Backbone interact. energy: -2.157 local terms energy: -327.797915 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -73.102 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -51.293 tors. eta vs tors. theta energy: -88.884 Dist. restrs. and SS energy: 14.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1085.932564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.932564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.505619 (E_RNA) where: Base-Base interactions energy: -802.035 where: short stacking energy: -316.943 Base-Backbone interact. energy: -1.533 local terms energy: -294.936970 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -65.206 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -79.278 Dist. restrs. and SS energy: 12.573 (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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1097.043619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.043619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.721230 (E_RNA) where: Base-Base interactions energy: -785.564 where: short stacking energy: -290.699 Base-Backbone interact. energy: -0.910 local terms energy: -319.247087 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -69.339 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -82.458 Dist. restrs. and SS energy: 8.678 (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: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1040.864026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.864026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.929388 (E_RNA) where: Base-Base interactions energy: -735.083 where: short stacking energy: -291.431 Base-Backbone interact. energy: -3.050 local terms energy: -314.795702 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -66.124 flat angles C4'-P-C4' energy: -81.057 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -73.375 Dist. restrs. and SS energy: 12.065 (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: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1426.214366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.214366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.599058 (E_RNA) where: Base-Base interactions energy: -1022.604 where: short stacking energy: -421.563 Base-Backbone interact. energy: -1.107 local terms energy: -409.887945 where: bonds (distance) C4'-P energy: -77.053 bonds (distance) P-C4' energy: -76.751 flat angles C4'-P-C4' energy: -85.215 flat angles P-C4'-P energy: -60.882 tors. eta vs tors. theta energy: -109.987 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1398.890256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.890256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.741315 (E_RNA) where: Base-Base interactions energy: -977.338 where: short stacking energy: -420.450 Base-Backbone interact. energy: -1.733 local terms energy: -422.669929 where: bonds (distance) C4'-P energy: -73.764 bonds (distance) P-C4' energy: -85.602 flat angles C4'-P-C4' energy: -85.815 flat angles P-C4'-P energy: -57.923 tors. eta vs tors. theta energy: -119.566 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: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1331.975347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.975347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.562985 (E_RNA) where: Base-Base interactions energy: -928.167 where: short stacking energy: -395.990 Base-Backbone interact. energy: -0.328 local terms energy: -408.067438 where: bonds (distance) C4'-P energy: -71.688 bonds (distance) P-C4' energy: -85.394 flat angles C4'-P-C4' energy: -84.827 flat angles P-C4'-P energy: -55.764 tors. eta vs tors. theta energy: -110.395 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1312.624017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.624017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.222002 (E_RNA) where: Base-Base interactions energy: -921.564 where: short stacking energy: -386.024 Base-Backbone interact. energy: -2.174 local terms energy: -393.483910 where: bonds (distance) C4'-P energy: -74.029 bonds (distance) P-C4' energy: -72.735 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -58.252 tors. eta vs tors. theta energy: -110.112 Dist. restrs. and SS energy: 4.598 (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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1286.714619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.714619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.377284 (E_RNA) where: Base-Base interactions energy: -907.715 where: short stacking energy: -353.651 Base-Backbone interact. energy: 1.263 local terms energy: -383.924747 where: bonds (distance) C4'-P energy: -69.723 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -83.798 flat angles P-C4'-P energy: -62.637 tors. eta vs tors. theta energy: -96.003 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: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1205.128495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.128495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.561502 (E_RNA) where: Base-Base interactions energy: -849.336 where: short stacking energy: -330.643 Base-Backbone interact. energy: -2.706 local terms energy: -358.519853 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -67.732 flat angles C4'-P-C4' energy: -73.885 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -92.549 Dist. restrs. and SS energy: 5.433 (S_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: 39 Temperature: 1.200000 Total energy: -1186.607152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.607152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.870549 (E_RNA) where: Base-Base interactions energy: -843.550 where: short stacking energy: -344.440 Base-Backbone interact. energy: 4.212 local terms energy: -358.532056 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -84.007 flat angles P-C4'-P energy: -53.636 tors. eta vs tors. theta energy: -97.919 Dist. restrs. and SS energy: 11.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1154.673720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.673720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.292266 (E_RNA) where: Base-Base interactions energy: -828.459 where: short stacking energy: -313.783 Base-Backbone interact. energy: -1.416 local terms energy: -332.417221 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -74.836 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -89.527 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1084.890655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.890655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.809376 (E_RNA) where: Base-Base interactions energy: -787.412 where: short stacking energy: -315.504 Base-Backbone interact. energy: -1.211 local terms energy: -305.186813 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -65.638 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -76.811 Dist. restrs. and SS energy: 8.919 (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: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1098.188921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.188921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.592913 (E_RNA) where: Base-Base interactions energy: -776.509 where: short stacking energy: -315.515 Base-Backbone interact. energy: 1.374 local terms energy: -332.457482 where: bonds (distance) C4'-P energy: -64.524 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -72.039 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -91.557 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: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1426.771712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.771712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.522114 (E_RNA) where: Base-Base interactions energy: -1005.171 where: short stacking energy: -419.798 Base-Backbone interact. energy: -1.374 local terms energy: -427.976630 where: bonds (distance) C4'-P energy: -76.081 bonds (distance) P-C4' energy: -77.178 flat angles C4'-P-C4' energy: -90.958 flat angles P-C4'-P energy: -67.146 tors. eta vs tors. theta energy: -116.614 Dist. restrs. and SS energy: 7.750 (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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1403.876777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.876777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.152462 (E_RNA) where: Base-Base interactions energy: -985.873 where: short stacking energy: -400.155 Base-Backbone interact. energy: -4.732 local terms energy: -417.548132 where: bonds (distance) C4'-P energy: -77.010 bonds (distance) P-C4' energy: -80.897 flat angles C4'-P-C4' energy: -88.522 flat angles P-C4'-P energy: -59.410 tors. eta vs tors. theta energy: -111.709 Dist. restrs. and SS energy: 4.276 (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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1340.888171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.888171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.888356 (E_RNA) where: Base-Base interactions energy: -944.313 where: short stacking energy: -392.852 Base-Backbone interact. energy: 0.345 local terms energy: -401.920650 where: bonds (distance) C4'-P energy: -73.309 bonds (distance) P-C4' energy: -81.536 flat angles C4'-P-C4' energy: -81.218 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -114.776 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1298.669329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.669329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.817312 (E_RNA) where: Base-Base interactions energy: -922.731 where: short stacking energy: -390.661 Base-Backbone interact. energy: 5.292 local terms energy: -387.378311 where: bonds (distance) C4'-P energy: -73.799 bonds (distance) P-C4' energy: -76.382 flat angles C4'-P-C4' energy: -77.429 flat angles P-C4'-P energy: -49.670 tors. eta vs tors. theta energy: -110.099 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1321.210508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.210508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.947936 (E_RNA) where: Base-Base interactions energy: -937.626 where: short stacking energy: -383.756 Base-Backbone interact. energy: -3.409 local terms energy: -387.913132 where: bonds (distance) C4'-P energy: -80.475 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -80.342 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -110.823 Dist. restrs. and SS energy: 7.737 (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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1212.104499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.104499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.728491 (E_RNA) where: Base-Base interactions energy: -868.996 where: short stacking energy: -344.980 Base-Backbone interact. energy: -1.151 local terms energy: -350.581843 where: bonds (distance) C4'-P energy: -63.721 bonds (distance) P-C4' energy: -68.545 flat angles C4'-P-C4' energy: -82.229 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -98.911 Dist. restrs. and SS energy: 8.624 (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: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1187.959095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.959095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.094411 (E_RNA) where: Base-Base interactions energy: -856.143 where: short stacking energy: -345.179 Base-Backbone interact. energy: -1.720 local terms energy: -334.231171 where: bonds (distance) C4'-P energy: -60.743 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -77.616 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -87.813 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1096.540939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.540939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.480645 (E_RNA) where: Base-Base interactions energy: -786.132 where: short stacking energy: -312.754 Base-Backbone interact. energy: -1.411 local terms energy: -322.937737 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -75.024 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -86.561 Dist. restrs. and SS energy: 13.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1082.900362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.900362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.920746 (E_RNA) where: Base-Base interactions energy: -782.783 where: short stacking energy: -319.338 Base-Backbone interact. energy: 0.847 local terms energy: -318.985165 where: bonds (distance) C4'-P energy: -60.242 bonds (distance) P-C4' energy: -75.049 flat angles C4'-P-C4' energy: -66.928 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -84.783 Dist. restrs. and SS energy: 18.020 (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: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1042.788285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.788285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.954846 (E_RNA) where: Base-Base interactions energy: -746.732 where: short stacking energy: -292.210 Base-Backbone interact. energy: 2.486 local terms energy: -307.708537 where: bonds (distance) C4'-P energy: -72.608 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -78.592 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -79.781 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1445.837446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.837446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.669780 (E_RNA) where: Base-Base interactions energy: -1030.086 where: short stacking energy: -410.409 Base-Backbone interact. energy: 0.181 local terms energy: -421.764796 where: bonds (distance) C4'-P energy: -75.624 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -90.424 flat angles P-C4'-P energy: -60.885 tors. eta vs tors. theta energy: -115.172 Dist. restrs. and SS energy: 5.832 (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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1386.740654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.740654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.093811 (E_RNA) where: Base-Base interactions energy: -973.587 where: short stacking energy: -405.135 Base-Backbone interact. energy: 1.182 local terms energy: -420.689706 where: bonds (distance) C4'-P energy: -78.765 bonds (distance) P-C4' energy: -75.638 flat angles C4'-P-C4' energy: -85.181 flat angles P-C4'-P energy: -63.423 tors. eta vs tors. theta energy: -117.683 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: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1340.155142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.155142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.440926 (E_RNA) where: Base-Base interactions energy: -958.749 where: short stacking energy: -385.662 Base-Backbone interact. energy: -2.838 local terms energy: -381.853629 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -71.779 flat angles C4'-P-C4' energy: -86.464 flat angles P-C4'-P energy: -52.198 tors. eta vs tors. theta energy: -108.097 Dist. restrs. and SS energy: 3.286 (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: 41 Temperature: 1.050000 Total energy: -1320.752489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.752489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.737918 (E_RNA) where: Base-Base interactions energy: -946.304 where: short stacking energy: -386.533 Base-Backbone interact. energy: -3.213 local terms energy: -376.221672 where: bonds (distance) C4'-P energy: -71.846 bonds (distance) P-C4' energy: -64.236 flat angles C4'-P-C4' energy: -84.243 flat angles P-C4'-P energy: -47.447 tors. eta vs tors. theta energy: -108.449 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: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1293.566190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.566190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.956079 (E_RNA) where: Base-Base interactions energy: -925.181 where: short stacking energy: -369.888 Base-Backbone interact. energy: -1.625 local terms energy: -370.149930 where: bonds (distance) C4'-P energy: -69.814 bonds (distance) P-C4' energy: -70.267 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -52.121 tors. eta vs tors. theta energy: -101.333 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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1231.112746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.112746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.508256 (E_RNA) where: Base-Base interactions energy: -891.751 where: short stacking energy: -353.728 Base-Backbone interact. energy: -1.200 local terms energy: -344.557442 where: bonds (distance) C4'-P energy: -64.475 bonds (distance) P-C4' energy: -71.547 flat angles C4'-P-C4' energy: -76.428 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -93.217 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1191.580537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.580537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.902131 (E_RNA) where: Base-Base interactions energy: -862.565 where: short stacking energy: -342.772 Base-Backbone interact. energy: 1.924 local terms energy: -336.261748 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -68.528 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -93.699 Dist. restrs. and SS energy: 5.322 (S_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: 41 Temperature: 1.250000 Total energy: -1111.291860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.291860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.395178 (E_RNA) where: Base-Base interactions energy: -794.009 where: short stacking energy: -312.441 Base-Backbone interact. energy: 5.921 local terms energy: -339.307125 where: bonds (distance) C4'-P energy: -69.260 bonds (distance) P-C4' energy: -69.379 flat angles C4'-P-C4' energy: -76.632 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -89.107 Dist. restrs. and SS energy: 16.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1095.563215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.563215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.477055 (E_RNA) where: Base-Base interactions energy: -790.245 where: short stacking energy: -300.165 Base-Backbone interact. energy: -2.707 local terms energy: -312.524895 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -49.820 tors. eta vs tors. theta energy: -84.006 Dist. restrs. and SS energy: 9.914 (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: 41 Temperature: 1.350000 Total energy: -1064.442359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.442359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.159898 (E_RNA) where: Base-Base interactions energy: -786.696 where: short stacking energy: -322.607 Base-Backbone interact. energy: 0.518 local terms energy: -288.982014 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -84.557 Dist. restrs. and SS energy: 10.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1430.464341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.464341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.422160 (E_RNA) where: Base-Base interactions energy: -1003.497 where: short stacking energy: -402.769 Base-Backbone interact. energy: 1.768 local terms energy: -437.692668 where: bonds (distance) C4'-P energy: -87.924 bonds (distance) P-C4' energy: -79.991 flat angles C4'-P-C4' energy: -89.083 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -120.521 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1416.718138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.718138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.073986 (E_RNA) where: Base-Base interactions energy: -1001.543 where: short stacking energy: -421.270 Base-Backbone interact. energy: 0.582 local terms energy: -422.113650 where: bonds (distance) C4'-P energy: -74.754 bonds (distance) P-C4' energy: -79.336 flat angles C4'-P-C4' energy: -83.769 flat angles P-C4'-P energy: -66.817 tors. eta vs tors. theta energy: -117.438 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1347.915145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.915145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.363134 (E_RNA) where: Base-Base interactions energy: -963.702 where: short stacking energy: -401.985 Base-Backbone interact. energy: -0.305 local terms energy: -392.355990 where: bonds (distance) C4'-P energy: -73.841 bonds (distance) P-C4' energy: -72.494 flat angles C4'-P-C4' energy: -81.927 flat angles P-C4'-P energy: -54.787 tors. eta vs tors. theta energy: -109.308 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1359.441218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.441218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.321994 (E_RNA) where: Base-Base interactions energy: -989.884 where: short stacking energy: -391.825 Base-Backbone interact. energy: -0.015 local terms energy: -373.423019 where: bonds (distance) C4'-P energy: -67.137 bonds (distance) P-C4' energy: -69.493 flat angles C4'-P-C4' energy: -76.157 flat angles P-C4'-P energy: -55.173 tors. eta vs tors. theta energy: -105.463 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: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1315.497658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.497658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.390208 (E_RNA) where: Base-Base interactions energy: -942.878 where: short stacking energy: -390.975 Base-Backbone interact. energy: -1.795 local terms energy: -380.716599 where: bonds (distance) C4'-P energy: -70.238 bonds (distance) P-C4' energy: -68.876 flat angles C4'-P-C4' energy: -88.010 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -102.965 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: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1255.720542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.720542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.969655 (E_RNA) where: Base-Base interactions energy: -881.967 where: short stacking energy: -366.138 Base-Backbone interact. energy: -3.044 local terms energy: -376.958573 where: bonds (distance) C4'-P energy: -68.023 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -74.602 flat angles P-C4'-P energy: -62.975 tors. eta vs tors. theta energy: -102.670 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. 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: -1220.405221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.405221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.514033 (E_RNA) where: Base-Base interactions energy: -867.074 where: short stacking energy: -362.330 Base-Backbone interact. energy: -4.338 local terms energy: -354.101696 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -75.092 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -101.195 Dist. restrs. and SS energy: 5.109 (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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1079.185304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.185304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.064699 (E_RNA) where: Base-Base interactions energy: -773.918 where: short stacking energy: -308.111 Base-Backbone interact. energy: -0.680 local terms energy: -322.466865 where: bonds (distance) C4'-P energy: -72.752 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -83.481 Dist. restrs. and SS energy: 17.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1081.017955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.017955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.567178 (E_RNA) where: Base-Base interactions energy: -766.987 where: short stacking energy: -305.973 Base-Backbone interact. energy: 1.661 local terms energy: -323.240704 where: bonds (distance) C4'-P energy: -65.574 bonds (distance) P-C4' energy: -72.456 flat angles C4'-P-C4' energy: -66.899 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -79.282 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1046.830247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.830247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.670512 (E_RNA) where: Base-Base interactions energy: -752.874 where: short stacking energy: -301.601 Base-Backbone interact. energy: -0.333 local terms energy: -303.463364 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -68.385 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -76.052 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: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1438.435882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.435882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.221945 (E_RNA) where: Base-Base interactions energy: -1033.076 where: short stacking energy: -422.803 Base-Backbone interact. energy: 0.974 local terms energy: -414.120110 where: bonds (distance) C4'-P energy: -71.699 bonds (distance) P-C4' energy: -81.027 flat angles C4'-P-C4' energy: -92.914 flat angles P-C4'-P energy: -51.813 tors. eta vs tors. theta energy: -116.668 Dist. restrs. and SS energy: 7.786 (S_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: 43 Temperature: 0.950000 Total energy: -1402.817129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.817129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.220730 (E_RNA) where: Base-Base interactions energy: -989.262 where: short stacking energy: -405.346 Base-Backbone interact. energy: 2.625 local terms energy: -422.584182 where: bonds (distance) C4'-P energy: -79.276 bonds (distance) P-C4' energy: -83.304 flat angles C4'-P-C4' energy: -81.039 flat angles P-C4'-P energy: -66.883 tors. eta vs tors. theta energy: -112.081 Dist. restrs. and SS energy: 6.404 (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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1336.683781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.683781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.407989 (E_RNA) where: Base-Base interactions energy: -947.146 where: short stacking energy: -391.769 Base-Backbone interact. energy: -3.948 local terms energy: -388.314189 where: bonds (distance) C4'-P energy: -77.100 bonds (distance) P-C4' energy: -70.736 flat angles C4'-P-C4' energy: -77.055 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -113.259 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1355.189306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.189306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.153753 (E_RNA) where: Base-Base interactions energy: -980.959 where: short stacking energy: -395.980 Base-Backbone interact. energy: -1.723 local terms energy: -381.471305 where: bonds (distance) C4'-P energy: -68.192 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -87.997 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -116.985 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1293.416780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.416780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.977509 (E_RNA) where: Base-Base interactions energy: -920.409 where: short stacking energy: -374.481 Base-Backbone interact. energy: 4.103 local terms energy: -384.670732 where: bonds (distance) C4'-P energy: -71.426 bonds (distance) P-C4' energy: -81.133 flat angles C4'-P-C4' energy: -80.944 flat angles P-C4'-P energy: -51.625 tors. eta vs tors. theta energy: -99.542 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1229.803877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.803877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.727358 (E_RNA) where: Base-Base interactions energy: -897.140 where: short stacking energy: -363.707 Base-Backbone interact. energy: 1.332 local terms energy: -341.920041 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -81.706 flat angles P-C4'-P energy: -56.358 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1217.117814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.117814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.625381 (E_RNA) where: Base-Base interactions energy: -891.577 where: short stacking energy: -360.158 Base-Backbone interact. energy: -4.624 local terms energy: -324.424043 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -76.247 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -90.843 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1137.742197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.742197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.765876 (E_RNA) where: Base-Base interactions energy: -811.182 where: short stacking energy: -318.194 Base-Backbone interact. energy: -2.601 local terms energy: -332.982921 where: bonds (distance) C4'-P energy: -63.958 bonds (distance) P-C4' energy: -63.486 flat angles C4'-P-C4' energy: -72.786 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -78.171 Dist. restrs. and SS energy: 9.024 (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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1019.574269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.574269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.156927 (E_RNA) where: Base-Base interactions energy: -733.442 where: short stacking energy: -281.054 Base-Backbone interact. energy: -1.092 local terms energy: -307.623214 where: bonds (distance) C4'-P energy: -60.028 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -69.124 flat angles P-C4'-P energy: -46.364 tors. eta vs tors. theta energy: -74.685 Dist. restrs. and SS energy: 22.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1000.415575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.415575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.311151 (E_RNA) where: Base-Base interactions energy: -696.853 where: short stacking energy: -275.937 Base-Backbone interact. energy: 2.172 local terms energy: -330.630022 where: bonds (distance) C4'-P energy: -64.287 bonds (distance) P-C4' energy: -72.590 flat angles C4'-P-C4' energy: -72.396 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: 24.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1443.486980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.486980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.775949 (E_RNA) where: Base-Base interactions energy: -1031.283 where: short stacking energy: -430.378 Base-Backbone interact. energy: 3.771 local terms energy: -421.263782 where: bonds (distance) C4'-P energy: -67.662 bonds (distance) P-C4' energy: -77.906 flat angles C4'-P-C4' energy: -91.701 flat angles P-C4'-P energy: -63.057 tors. eta vs tors. theta energy: -120.939 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1417.021085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.021085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.969804 (E_RNA) where: Base-Base interactions energy: -1026.886 where: short stacking energy: -415.421 Base-Backbone interact. energy: -1.311 local terms energy: -396.773089 where: bonds (distance) C4'-P energy: -66.171 bonds (distance) P-C4' energy: -75.788 flat angles C4'-P-C4' energy: -86.494 flat angles P-C4'-P energy: -56.270 tors. eta vs tors. theta energy: -112.049 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1376.529638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.529638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.733480 (E_RNA) where: Base-Base interactions energy: -987.382 where: short stacking energy: -391.085 Base-Backbone interact. energy: 1.603 local terms energy: -402.954192 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -79.342 flat angles C4'-P-C4' energy: -89.239 flat angles P-C4'-P energy: -56.785 tors. eta vs tors. theta energy: -109.313 Dist. restrs. and SS energy: 12.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1323.137049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.137049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.268572 (E_RNA) where: Base-Base interactions energy: -933.806 where: short stacking energy: -377.264 Base-Backbone interact. energy: -0.056 local terms energy: -400.406258 where: bonds (distance) C4'-P energy: -76.055 bonds (distance) P-C4' energy: -76.905 flat angles C4'-P-C4' energy: -84.092 flat angles P-C4'-P energy: -49.723 tors. eta vs tors. theta energy: -113.631 Dist. restrs. and SS energy: 11.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1284.929150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.929150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.043305 (E_RNA) where: Base-Base interactions energy: -925.644 where: short stacking energy: -374.733 Base-Backbone interact. energy: 0.360 local terms energy: -364.759864 where: bonds (distance) C4'-P energy: -81.639 bonds (distance) P-C4' energy: -63.036 flat angles C4'-P-C4' energy: -73.848 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -100.485 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: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1292.961784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.961784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.810615 (E_RNA) where: Base-Base interactions energy: -926.539 where: short stacking energy: -377.173 Base-Backbone interact. energy: 1.307 local terms energy: -371.578505 where: bonds (distance) C4'-P energy: -65.598 bonds (distance) P-C4' energy: -79.795 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -47.621 tors. eta vs tors. theta energy: -99.186 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1213.515342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.515342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.099329 (E_RNA) where: Base-Base interactions energy: -890.603 where: short stacking energy: -356.485 Base-Backbone interact. energy: 0.158 local terms energy: -327.654717 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -66.419 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -94.126 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: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1145.756153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.756153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.641857 (E_RNA) where: Base-Base interactions energy: -810.587 where: short stacking energy: -317.320 Base-Backbone interact. energy: -2.236 local terms energy: -338.818504 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -89.956 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1033.606747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.606747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.844705 (E_RNA) where: Base-Base interactions energy: -734.126 where: short stacking energy: -297.138 Base-Backbone interact. energy: -1.769 local terms energy: -310.948904 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -71.111 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -75.394 Dist. restrs. and SS energy: 13.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -976.697627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.697627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.509436 (E_RNA) where: Base-Base interactions energy: -699.755 where: short stacking energy: -277.366 Base-Backbone interact. energy: 0.277 local terms energy: -301.031397 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -81.567 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -64.426 Dist. restrs. and SS energy: 23.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1434.270034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.270034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.486744 (E_RNA) where: Base-Base interactions energy: -1021.972 where: short stacking energy: -419.637 Base-Backbone interact. energy: 0.837 local terms energy: -414.351278 where: bonds (distance) C4'-P energy: -63.651 bonds (distance) P-C4' energy: -81.119 flat angles C4'-P-C4' energy: -88.892 flat angles P-C4'-P energy: -62.818 tors. eta vs tors. theta energy: -117.871 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1402.298686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.298686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.010793 (E_RNA) where: Base-Base interactions energy: -997.701 where: short stacking energy: -402.521 Base-Backbone interact. energy: 1.928 local terms energy: -413.237205 where: bonds (distance) C4'-P energy: -81.591 bonds (distance) P-C4' energy: -77.794 flat angles C4'-P-C4' energy: -84.045 flat angles P-C4'-P energy: -57.246 tors. eta vs tors. theta energy: -112.561 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1378.062178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.062178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.096342 (E_RNA) where: Base-Base interactions energy: -992.240 where: short stacking energy: -408.213 Base-Backbone interact. energy: -1.057 local terms energy: -390.799217 where: bonds (distance) C4'-P energy: -64.743 bonds (distance) P-C4' energy: -78.373 flat angles C4'-P-C4' energy: -81.373 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -118.093 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: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1341.075496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.075496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.789872 (E_RNA) where: Base-Base interactions energy: -938.197 where: short stacking energy: -380.037 Base-Backbone interact. energy: -0.339 local terms energy: -407.253238 where: bonds (distance) C4'-P energy: -75.778 bonds (distance) P-C4' energy: -71.985 flat angles C4'-P-C4' energy: -84.159 flat angles P-C4'-P energy: -58.279 tors. eta vs tors. theta energy: -117.053 Dist. restrs. and SS energy: 4.714 (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: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1267.437856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.437856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.056301 (E_RNA) where: Base-Base interactions energy: -897.299 where: short stacking energy: -364.619 Base-Backbone interact. energy: 1.489 local terms energy: -375.247249 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -74.985 flat angles C4'-P-C4' energy: -80.231 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -98.732 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1273.524972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.524972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.251336 (E_RNA) where: Base-Base interactions energy: -907.432 where: short stacking energy: -357.139 Base-Backbone interact. energy: -3.412 local terms energy: -368.407765 where: bonds (distance) C4'-P energy: -70.305 bonds (distance) P-C4' energy: -66.653 flat angles C4'-P-C4' energy: -69.301 flat angles P-C4'-P energy: -56.522 tors. eta vs tors. theta energy: -105.627 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1219.434466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.434466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.975716 (E_RNA) where: Base-Base interactions energy: -861.332 where: short stacking energy: -362.688 Base-Backbone interact. energy: 1.664 local terms energy: -369.307464 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -54.891 tors. eta vs tors. theta energy: -98.927 Dist. restrs. and SS energy: 9.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1134.995050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.995050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.715838 (E_RNA) where: Base-Base interactions energy: -827.462 where: short stacking energy: -336.317 Base-Backbone interact. energy: 2.242 local terms energy: -314.495156 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -68.785 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -92.191 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: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1053.025338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.025338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.621209 (E_RNA) where: Base-Base interactions energy: -756.182 where: short stacking energy: -296.932 Base-Backbone interact. energy: -0.810 local terms energy: -306.629407 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -78.288 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1033.381940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.381940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.491280 (E_RNA) where: Base-Base interactions energy: -746.654 where: short stacking energy: -308.049 Base-Backbone interact. energy: 0.100 local terms energy: -302.937056 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -74.294 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -83.123 Dist. restrs. and SS energy: 16.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1455.190757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.190757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.474338 (E_RNA) where: Base-Base interactions energy: -1021.307 where: short stacking energy: -425.535 Base-Backbone interact. energy: -2.622 local terms energy: -436.545683 where: bonds (distance) C4'-P energy: -80.396 bonds (distance) P-C4' energy: -81.550 flat angles C4'-P-C4' energy: -88.823 flat angles P-C4'-P energy: -67.649 tors. eta vs tors. theta energy: -118.127 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1406.707568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.707568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.399580 (E_RNA) where: Base-Base interactions energy: -990.880 where: short stacking energy: -411.566 Base-Backbone interact. energy: -4.080 local terms energy: -421.439132 where: bonds (distance) C4'-P energy: -72.930 bonds (distance) P-C4' energy: -78.974 flat angles C4'-P-C4' energy: -90.299 flat angles P-C4'-P energy: -67.705 tors. eta vs tors. theta energy: -111.532 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1410.649724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.649724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.853613 (E_RNA) where: Base-Base interactions energy: -1009.748 where: short stacking energy: -409.471 Base-Backbone interact. energy: 0.035 local terms energy: -409.139932 where: bonds (distance) C4'-P energy: -69.464 bonds (distance) P-C4' energy: -74.983 flat angles C4'-P-C4' energy: -81.780 flat angles P-C4'-P energy: -66.153 tors. eta vs tors. theta energy: -116.760 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1331.114755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.114755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.965152 (E_RNA) where: Base-Base interactions energy: -933.901 where: short stacking energy: -397.106 Base-Backbone interact. energy: -4.123 local terms energy: -403.940820 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -68.349 flat angles C4'-P-C4' energy: -86.470 flat angles P-C4'-P energy: -62.651 tors. eta vs tors. theta energy: -119.879 Dist. restrs. and SS energy: 10.850 (S_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: -1299.383552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.383552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.173317 (E_RNA) where: Base-Base interactions energy: -921.656 where: short stacking energy: -379.092 Base-Backbone interact. energy: -0.781 local terms energy: -382.735751 where: bonds (distance) C4'-P energy: -69.707 bonds (distance) P-C4' energy: -71.400 flat angles C4'-P-C4' energy: -77.143 flat angles P-C4'-P energy: -56.622 tors. eta vs tors. theta energy: -107.865 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: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1247.783594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.783594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.006826 (E_RNA) where: Base-Base interactions energy: -875.797 where: short stacking energy: -352.796 Base-Backbone interact. energy: -3.029 local terms energy: -373.180128 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -77.343 flat angles P-C4'-P energy: -58.404 tors. eta vs tors. theta energy: -105.445 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1184.770649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.770649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.217063 (E_RNA) where: Base-Base interactions energy: -842.064 where: short stacking energy: -341.864 Base-Backbone interact. energy: -2.880 local terms energy: -351.273248 where: bonds (distance) C4'-P energy: -72.577 bonds (distance) P-C4' energy: -69.127 flat angles C4'-P-C4' energy: -68.295 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -93.541 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1129.430892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.430892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.025582 (E_RNA) where: Base-Base interactions energy: -815.677 where: short stacking energy: -311.736 Base-Backbone interact. energy: -1.277 local terms energy: -319.070910 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -66.911 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -86.521 Dist. restrs. and SS energy: 6.595 (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: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1044.219364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.219364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.627573 (E_RNA) where: Base-Base interactions energy: -740.387 where: short stacking energy: -305.766 Base-Backbone interact. energy: 1.112 local terms energy: -321.353223 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -76.999 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -73.779 Dist. restrs. and SS energy: 16.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1012.031695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.031695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.093260 (E_RNA) where: Base-Base interactions energy: -738.204 where: short stacking energy: -279.808 Base-Backbone interact. energy: 3.455 local terms energy: -292.344009 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -66.731 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -73.625 Dist. restrs. and SS energy: 15.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1438.203707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.203707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.053245 (E_RNA) where: Base-Base interactions energy: -1000.182 where: short stacking energy: -412.011 Base-Backbone interact. energy: -3.008 local terms energy: -439.863629 where: bonds (distance) C4'-P energy: -75.707 bonds (distance) P-C4' energy: -81.275 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -74.105 tors. eta vs tors. theta energy: -122.250 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1421.754575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.754575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.835016 (E_RNA) where: Base-Base interactions energy: -1015.727 where: short stacking energy: -413.281 Base-Backbone interact. energy: -3.639 local terms energy: -407.468785 where: bonds (distance) C4'-P energy: -68.880 bonds (distance) P-C4' energy: -73.473 flat angles C4'-P-C4' energy: -87.399 flat angles P-C4'-P energy: -56.165 tors. eta vs tors. theta energy: -121.553 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1374.285418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.285418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.958303 (E_RNA) where: Base-Base interactions energy: -972.336 where: short stacking energy: -387.466 Base-Backbone interact. energy: -1.924 local terms energy: -407.697807 where: bonds (distance) C4'-P energy: -84.890 bonds (distance) P-C4' energy: -74.139 flat angles C4'-P-C4' energy: -86.607 flat angles P-C4'-P energy: -57.654 tors. eta vs tors. theta energy: -104.408 Dist. restrs. and SS energy: 7.673 (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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1350.126991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.126991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.094148 (E_RNA) where: Base-Base interactions energy: -954.911 where: short stacking energy: -387.302 Base-Backbone interact. energy: 4.712 local terms energy: -406.895114 where: bonds (distance) C4'-P energy: -79.634 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -86.288 flat angles P-C4'-P energy: -66.464 tors. eta vs tors. theta energy: -114.644 Dist. restrs. and SS energy: 6.967 (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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1304.698040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.698040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.264816 (E_RNA) where: Base-Base interactions energy: -922.931 where: short stacking energy: -395.494 Base-Backbone interact. energy: -1.476 local terms energy: -384.857609 where: bonds (distance) C4'-P energy: -64.676 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -81.872 flat angles P-C4'-P energy: -65.814 tors. eta vs tors. theta energy: -112.530 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1238.452414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.452414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.874107 (E_RNA) where: Base-Base interactions energy: -870.107 where: short stacking energy: -355.483 Base-Backbone interact. energy: 4.815 local terms energy: -379.582181 where: bonds (distance) C4'-P energy: -63.696 bonds (distance) P-C4' energy: -72.826 flat angles C4'-P-C4' energy: -86.729 flat angles P-C4'-P energy: -50.003 tors. eta vs tors. theta energy: -106.327 Dist. restrs. and SS energy: 6.422 (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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1206.188653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.188653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.847691 (E_RNA) where: Base-Base interactions energy: -835.925 where: short stacking energy: -332.223 Base-Backbone interact. energy: 2.761 local terms energy: -376.683706 where: bonds (distance) C4'-P energy: -66.411 bonds (distance) P-C4' energy: -78.148 flat angles C4'-P-C4' energy: -83.593 flat angles P-C4'-P energy: -52.230 tors. eta vs tors. theta energy: -96.301 Dist. restrs. and SS energy: 3.659 (S_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: -1120.926062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.926062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.573382 (E_RNA) where: Base-Base interactions energy: -812.979 where: short stacking energy: -331.998 Base-Backbone interact. energy: 0.190 local terms energy: -316.783883 where: bonds (distance) C4'-P energy: -63.140 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -50.233 tors. eta vs tors. theta energy: -91.390 Dist. restrs. and SS energy: 8.647 (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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1098.416974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.416974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.657744 (E_RNA) where: Base-Base interactions energy: -801.983 where: short stacking energy: -319.929 Base-Backbone interact. energy: 1.729 local terms energy: -307.403633 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -68.404 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -84.520 Dist. restrs. and SS energy: 9.241 (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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -929.540006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.540006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.312217 (E_RNA) where: Base-Base interactions energy: -669.205 where: short stacking energy: -251.749 Base-Backbone interact. energy: -1.296 local terms energy: -279.810753 where: bonds (distance) C4'-P energy: -65.779 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 20.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1447.521452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.521452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.394927 (E_RNA) where: Base-Base interactions energy: -1023.585 where: short stacking energy: -404.567 Base-Backbone interact. energy: -4.091 local terms energy: -426.718979 where: bonds (distance) C4'-P energy: -79.827 bonds (distance) P-C4' energy: -77.093 flat angles C4'-P-C4' energy: -87.737 flat angles P-C4'-P energy: -63.348 tors. eta vs tors. theta energy: -118.715 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: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1433.679404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.679404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.787755 (E_RNA) where: Base-Base interactions energy: -1024.375 where: short stacking energy: -425.618 Base-Backbone interact. energy: -1.986 local terms energy: -412.426424 where: bonds (distance) C4'-P energy: -76.264 bonds (distance) P-C4' energy: -70.341 flat angles C4'-P-C4' energy: -86.920 flat angles P-C4'-P energy: -58.900 tors. eta vs tors. theta energy: -120.002 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1362.964476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.964476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.172541 (E_RNA) where: Base-Base interactions energy: -958.906 where: short stacking energy: -387.616 Base-Backbone interact. energy: 6.219 local terms energy: -418.485812 where: bonds (distance) C4'-P energy: -84.488 bonds (distance) P-C4' energy: -75.366 flat angles C4'-P-C4' energy: -94.590 flat angles P-C4'-P energy: -57.634 tors. eta vs tors. theta energy: -106.409 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. 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: -1324.651168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.651168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.898647 (E_RNA) where: Base-Base interactions energy: -941.391 where: short stacking energy: -382.898 Base-Backbone interact. energy: -2.647 local terms energy: -387.860422 where: bonds (distance) C4'-P energy: -65.936 bonds (distance) P-C4' energy: -70.950 flat angles C4'-P-C4' energy: -73.685 flat angles P-C4'-P energy: -68.029 tors. eta vs tors. theta energy: -109.260 Dist. restrs. and SS energy: 7.247 (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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1316.203945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.203945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.325546 (E_RNA) where: Base-Base interactions energy: -922.034 where: short stacking energy: -384.201 Base-Backbone interact. energy: -1.862 local terms energy: -395.429292 where: bonds (distance) C4'-P energy: -69.344 bonds (distance) P-C4' energy: -79.439 flat angles C4'-P-C4' energy: -81.287 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -120.601 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1246.747009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.747009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.592808 (E_RNA) where: Base-Base interactions energy: -878.039 where: short stacking energy: -352.151 Base-Backbone interact. energy: 0.260 local terms energy: -377.814209 where: bonds (distance) C4'-P energy: -78.264 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -102.093 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1222.946751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.946751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.325375 (E_RNA) where: Base-Base interactions energy: -878.986 where: short stacking energy: -372.265 Base-Backbone interact. energy: 0.508 local terms energy: -352.847484 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -68.142 flat angles C4'-P-C4' energy: -84.371 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -109.705 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1171.977817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.977817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.121955 (E_RNA) where: Base-Base interactions energy: -845.548 where: short stacking energy: -351.922 Base-Backbone interact. energy: 2.259 local terms energy: -334.833891 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -90.948 Dist. restrs. and SS energy: 6.144 (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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1117.791546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.791546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.836889 (E_RNA) where: Base-Base interactions energy: -798.066 where: short stacking energy: -324.438 Base-Backbone interact. energy: -3.766 local terms energy: -325.004303 where: bonds (distance) C4'-P energy: -64.120 bonds (distance) P-C4' energy: -74.810 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -91.899 Dist. restrs. and SS energy: 9.045 (S_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: 48 Temperature: 1.350000 Total energy: -949.443585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.443585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.464805 (E_RNA) where: Base-Base interactions energy: -676.781 where: short stacking energy: -262.687 Base-Backbone interact. energy: -4.919 local terms energy: -281.764398 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -77.357 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -70.979 Dist. restrs. and SS energy: 14.021 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1462.719717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.719717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.064528 (E_RNA) where: Base-Base interactions energy: -1039.822 where: short stacking energy: -416.947 Base-Backbone interact. energy: -1.633 local terms energy: -425.609316 where: bonds (distance) C4'-P energy: -78.582 bonds (distance) P-C4' energy: -80.076 flat angles C4'-P-C4' energy: -85.717 flat angles P-C4'-P energy: -62.178 tors. eta vs tors. theta energy: -119.057 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1444.210086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.210086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.663556 (E_RNA) where: Base-Base interactions energy: -1030.167 where: short stacking energy: -413.987 Base-Backbone interact. energy: -4.405 local terms energy: -414.091927 where: bonds (distance) C4'-P energy: -75.047 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -89.340 flat angles P-C4'-P energy: -61.573 tors. eta vs tors. theta energy: -120.056 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: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1396.200143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.200143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.586648 (E_RNA) where: Base-Base interactions energy: -996.245 where: short stacking energy: -406.497 Base-Backbone interact. energy: 3.433 local terms energy: -410.774537 where: bonds (distance) C4'-P energy: -77.620 bonds (distance) P-C4' energy: -82.937 flat angles C4'-P-C4' energy: -83.051 flat angles P-C4'-P energy: -51.855 tors. eta vs tors. theta energy: -115.312 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1332.650241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.650241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.789360 (E_RNA) where: Base-Base interactions energy: -940.792 where: short stacking energy: -383.863 Base-Backbone interact. energy: -2.310 local terms energy: -392.687649 where: bonds (distance) C4'-P energy: -70.068 bonds (distance) P-C4' energy: -74.040 flat angles C4'-P-C4' energy: -83.676 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -112.866 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1309.406395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.406395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.824471 (E_RNA) where: Base-Base interactions energy: -952.789 where: short stacking energy: -373.012 Base-Backbone interact. energy: 1.254 local terms energy: -368.289609 where: bonds (distance) C4'-P energy: -73.376 bonds (distance) P-C4' energy: -74.627 flat angles C4'-P-C4' energy: -69.657 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -106.257 Dist. restrs. and SS energy: 10.418 (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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1270.924503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.924503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.419542 (E_RNA) where: Base-Base interactions energy: -899.981 where: short stacking energy: -371.510 Base-Backbone interact. energy: 5.058 local terms energy: -384.496414 where: bonds (distance) C4'-P energy: -67.141 bonds (distance) P-C4' energy: -74.093 flat angles C4'-P-C4' energy: -84.250 flat angles P-C4'-P energy: -56.873 tors. eta vs tors. theta energy: -102.140 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1207.085956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.085956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.119507 (E_RNA) where: Base-Base interactions energy: -858.817 where: short stacking energy: -355.222 Base-Backbone interact. energy: 2.041 local terms energy: -358.342933 where: bonds (distance) C4'-P energy: -64.167 bonds (distance) P-C4' energy: -71.503 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -103.942 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1138.037195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.037195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.890958 (E_RNA) where: Base-Base interactions energy: -791.702 where: short stacking energy: -328.271 Base-Backbone interact. energy: -0.449 local terms energy: -355.740164 where: bonds (distance) C4'-P energy: -66.998 bonds (distance) P-C4' energy: -68.287 flat angles C4'-P-C4' energy: -83.172 flat angles P-C4'-P energy: -53.508 tors. eta vs tors. theta energy: -83.775 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1095.157672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.157672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.527200 (E_RNA) where: Base-Base interactions energy: -758.796 where: short stacking energy: -296.862 Base-Backbone interact. energy: 1.310 local terms energy: -346.041930 where: bonds (distance) C4'-P energy: -62.815 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -62.821 tors. eta vs tors. theta energy: -88.145 Dist. restrs. and SS energy: 8.370 (S_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: 49 Temperature: 1.350000 Total energy: -945.391461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.391461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.956695 (E_RNA) where: Base-Base interactions energy: -681.524 where: short stacking energy: -276.708 Base-Backbone interact. energy: -2.037 local terms energy: -277.395946 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 15.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1459.278664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.278664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.267286 (E_RNA) where: Base-Base interactions energy: -1029.797 where: short stacking energy: -424.224 Base-Backbone interact. energy: -0.393 local terms energy: -433.078025 where: bonds (distance) C4'-P energy: -75.044 bonds (distance) P-C4' energy: -86.097 flat angles C4'-P-C4' energy: -92.402 flat angles P-C4'-P energy: -64.912 tors. eta vs tors. theta energy: -114.622 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1427.425770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.425770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.649085 (E_RNA) where: Base-Base interactions energy: -1006.116 where: short stacking energy: -396.310 Base-Backbone interact. energy: -1.924 local terms energy: -427.608275 where: bonds (distance) C4'-P energy: -87.379 bonds (distance) P-C4' energy: -79.477 flat angles C4'-P-C4' energy: -87.425 flat angles P-C4'-P energy: -57.691 tors. eta vs tors. theta energy: -115.636 Dist. restrs. and SS energy: 8.223 (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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1370.615379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.615379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.943286 (E_RNA) where: Base-Base interactions energy: -963.002 where: short stacking energy: -397.187 Base-Backbone interact. energy: -0.693 local terms energy: -410.247521 where: bonds (distance) C4'-P energy: -78.567 bonds (distance) P-C4' energy: -77.288 flat angles C4'-P-C4' energy: -83.507 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -122.282 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: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1351.947631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.947631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.300897 (E_RNA) where: Base-Base interactions energy: -961.774 where: short stacking energy: -389.266 Base-Backbone interact. energy: -0.954 local terms energy: -396.573054 where: bonds (distance) C4'-P energy: -68.412 bonds (distance) P-C4' energy: -76.355 flat angles C4'-P-C4' energy: -89.163 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -115.914 Dist. restrs. and SS energy: 7.353 (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: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1277.345828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.345828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.680935 (E_RNA) where: Base-Base interactions energy: -914.368 where: short stacking energy: -377.741 Base-Backbone interact. energy: 0.620 local terms energy: -370.933421 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -74.469 flat angles C4'-P-C4' energy: -77.019 flat angles P-C4'-P energy: -56.785 tors. eta vs tors. theta energy: -105.641 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1239.341557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.341557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.275932 (E_RNA) where: Base-Base interactions energy: -861.178 where: short stacking energy: -349.718 Base-Backbone interact. energy: 3.364 local terms energy: -386.461986 where: bonds (distance) C4'-P energy: -72.756 bonds (distance) P-C4' energy: -75.898 flat angles C4'-P-C4' energy: -82.695 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -102.649 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1213.835854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.835854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.135812 (E_RNA) where: Base-Base interactions energy: -837.347 where: short stacking energy: -340.991 Base-Backbone interact. energy: -1.800 local terms energy: -378.989515 where: bonds (distance) C4'-P energy: -79.202 bonds (distance) P-C4' energy: -71.462 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -100.104 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1134.539971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.539971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.212337 (E_RNA) where: Base-Base interactions energy: -806.104 where: short stacking energy: -324.155 Base-Backbone interact. energy: 3.227 local terms energy: -341.335525 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -70.823 flat angles P-C4'-P energy: -58.379 tors. eta vs tors. theta energy: -88.910 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: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1092.833048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.833048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.938314 (E_RNA) where: Base-Base interactions energy: -778.117 where: short stacking energy: -308.851 Base-Backbone interact. energy: -2.057 local terms energy: -316.764353 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -67.039 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -79.188 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -968.948192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.948192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.516381 (E_RNA) where: Base-Base interactions energy: -706.298 where: short stacking energy: -269.553 Base-Backbone interact. energy: 0.525 local terms energy: -277.743094 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -73.426 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -69.630 Dist. restrs. and SS energy: 14.568 (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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1457.986415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.986415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.959527 (E_RNA) where: Base-Base interactions energy: -1013.782 where: short stacking energy: -426.631 Base-Backbone interact. energy: -2.701 local terms energy: -445.476587 where: bonds (distance) C4'-P energy: -79.769 bonds (distance) P-C4' energy: -79.565 flat angles C4'-P-C4' energy: -99.915 flat angles P-C4'-P energy: -64.807 tors. eta vs tors. theta energy: -121.421 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: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1421.681250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.681250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.797972 (E_RNA) where: Base-Base interactions energy: -1013.444 where: short stacking energy: -410.624 Base-Backbone interact. energy: -3.019 local terms energy: -412.334380 where: bonds (distance) C4'-P energy: -75.602 bonds (distance) P-C4' energy: -77.549 flat angles C4'-P-C4' energy: -81.859 flat angles P-C4'-P energy: -62.346 tors. eta vs tors. theta energy: -114.978 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1389.595962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.595962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.560193 (E_RNA) where: Base-Base interactions energy: -977.906 where: short stacking energy: -400.871 Base-Backbone interact. energy: -0.535 local terms energy: -417.119448 where: bonds (distance) C4'-P energy: -70.942 bonds (distance) P-C4' energy: -68.434 flat angles C4'-P-C4' energy: -85.450 flat angles P-C4'-P energy: -67.065 tors. eta vs tors. theta energy: -125.228 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1380.084046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.084046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.450808 (E_RNA) where: Base-Base interactions energy: -983.864 where: short stacking energy: -392.287 Base-Backbone interact. energy: 6.405 local terms energy: -410.991719 where: bonds (distance) C4'-P energy: -73.984 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -92.139 flat angles P-C4'-P energy: -61.909 tors. eta vs tors. theta energy: -117.701 Dist. restrs. and SS energy: 8.367 (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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1297.496006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.496006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.551127 (E_RNA) where: Base-Base interactions energy: -907.703 where: short stacking energy: -357.304 Base-Backbone interact. energy: 2.479 local terms energy: -395.326940 where: bonds (distance) C4'-P energy: -66.896 bonds (distance) P-C4' energy: -83.368 flat angles C4'-P-C4' energy: -90.292 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -104.065 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1247.647151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.647151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.508379 (E_RNA) where: Base-Base interactions energy: -885.407 where: short stacking energy: -335.097 Base-Backbone interact. energy: -0.329 local terms energy: -367.772999 where: bonds (distance) C4'-P energy: -79.320 bonds (distance) P-C4' energy: -64.306 flat angles C4'-P-C4' energy: -76.940 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -93.102 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1208.267410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.267410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.398375 (E_RNA) where: Base-Base interactions energy: -878.457 where: short stacking energy: -358.186 Base-Backbone interact. energy: -1.154 local terms energy: -333.787259 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -77.398 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -98.352 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1125.427491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.427491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.392272 (E_RNA) where: Base-Base interactions energy: -787.523 where: short stacking energy: -316.441 Base-Backbone interact. energy: 0.127 local terms energy: -350.996577 where: bonds (distance) C4'-P energy: -66.246 bonds (distance) P-C4' energy: -70.391 flat angles C4'-P-C4' energy: -73.028 flat angles P-C4'-P energy: -58.915 tors. eta vs tors. theta energy: -82.417 Dist. restrs. and SS energy: 12.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1137.583376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.583376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.970479 (E_RNA) where: Base-Base interactions energy: -819.441 where: short stacking energy: -300.203 Base-Backbone interact. energy: -1.451 local terms energy: -318.078934 where: bonds (distance) C4'-P energy: -67.271 bonds (distance) P-C4' energy: -68.405 flat angles C4'-P-C4' energy: -71.364 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -965.420330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.420330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.342472 (E_RNA) where: Base-Base interactions energy: -712.676 where: short stacking energy: -267.870 Base-Backbone interact. energy: -1.374 local terms energy: -269.291606 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -68.274 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -72.583 Dist. restrs. and SS energy: 17.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1447.660084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.660084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.359534 (E_RNA) where: Base-Base interactions energy: -1017.589 where: short stacking energy: -426.085 Base-Backbone interact. energy: -1.429 local terms energy: -433.341323 where: bonds (distance) C4'-P energy: -72.568 bonds (distance) P-C4' energy: -81.799 flat angles C4'-P-C4' energy: -90.595 flat angles P-C4'-P energy: -64.834 tors. eta vs tors. theta energy: -123.545 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: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1429.695032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.695032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.872454 (E_RNA) where: Base-Base interactions energy: -1010.172 where: short stacking energy: -394.419 Base-Backbone interact. energy: -3.940 local terms energy: -419.760176 where: bonds (distance) C4'-P energy: -75.616 bonds (distance) P-C4' energy: -83.260 flat angles C4'-P-C4' energy: -83.126 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -120.146 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1358.708000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.708000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.920336 (E_RNA) where: Base-Base interactions energy: -965.211 where: short stacking energy: -395.986 Base-Backbone interact. energy: 2.856 local terms energy: -403.565911 where: bonds (distance) C4'-P energy: -75.582 bonds (distance) P-C4' energy: -81.210 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -113.560 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1385.102740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.102740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.928430 (E_RNA) where: Base-Base interactions energy: -997.402 where: short stacking energy: -405.802 Base-Backbone interact. energy: 4.212 local terms energy: -397.738234 where: bonds (distance) C4'-P energy: -72.948 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -84.669 flat angles P-C4'-P energy: -63.810 tors. eta vs tors. theta energy: -114.879 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1311.831553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.831553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.351458 (E_RNA) where: Base-Base interactions energy: -940.211 where: short stacking energy: -382.945 Base-Backbone interact. energy: -1.106 local terms energy: -374.034459 where: bonds (distance) C4'-P energy: -75.511 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -57.016 tors. eta vs tors. theta energy: -111.229 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1253.669749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.669749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.560783 (E_RNA) where: Base-Base interactions energy: -889.415 where: short stacking energy: -360.565 Base-Backbone interact. energy: -1.398 local terms energy: -367.747564 where: bonds (distance) C4'-P energy: -73.903 bonds (distance) P-C4' energy: -62.744 flat angles C4'-P-C4' energy: -81.180 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -103.059 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1192.376435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.376435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.345428 (E_RNA) where: Base-Base interactions energy: -853.375 where: short stacking energy: -327.761 Base-Backbone interact. energy: -2.768 local terms energy: -345.201974 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -78.868 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -96.322 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1105.825756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.825756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.441884 (E_RNA) where: Base-Base interactions energy: -798.136 where: short stacking energy: -313.194 Base-Backbone interact. energy: -3.011 local terms energy: -321.295741 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -73.294 flat angles C4'-P-C4' energy: -68.376 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -87.239 Dist. restrs. and SS energy: 16.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1123.042440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.042440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.866573 (E_RNA) where: Base-Base interactions energy: -805.459 where: short stacking energy: -303.387 Base-Backbone interact. energy: -1.838 local terms energy: -330.569483 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -82.093 flat angles P-C4'-P energy: -45.858 tors. eta vs tors. theta energy: -80.664 Dist. restrs. and SS energy: 14.824 (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: 52 Temperature: 1.350000 Total energy: -987.310911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.310911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.038497 (E_RNA) where: Base-Base interactions energy: -722.620 where: short stacking energy: -281.669 Base-Backbone interact. energy: 3.155 local terms energy: -278.573671 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -65.378 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: 10.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1457.567584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.567584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.502626 (E_RNA) where: Base-Base interactions energy: -1044.155 where: short stacking energy: -429.460 Base-Backbone interact. energy: 1.873 local terms energy: -419.220408 where: bonds (distance) C4'-P energy: -75.313 bonds (distance) P-C4' energy: -79.364 flat angles C4'-P-C4' energy: -86.207 flat angles P-C4'-P energy: -57.980 tors. eta vs tors. theta energy: -120.356 Dist. restrs. and SS energy: 3.935 (S_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: 53 Temperature: 0.950000 Total energy: -1450.237172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.237172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.593337 (E_RNA) where: Base-Base interactions energy: -1030.261 where: short stacking energy: -417.188 Base-Backbone interact. energy: -3.407 local terms energy: -420.924876 where: bonds (distance) C4'-P energy: -76.127 bonds (distance) P-C4' energy: -75.862 flat angles C4'-P-C4' energy: -87.392 flat angles P-C4'-P energy: -61.725 tors. eta vs tors. theta energy: -119.818 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1368.911887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.911887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.651014 (E_RNA) where: Base-Base interactions energy: -966.629 where: short stacking energy: -396.706 Base-Backbone interact. energy: -1.605 local terms energy: -406.417304 where: bonds (distance) C4'-P energy: -82.299 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -82.140 flat angles P-C4'-P energy: -57.936 tors. eta vs tors. theta energy: -113.209 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1355.025911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.025911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.656200 (E_RNA) where: Base-Base interactions energy: -962.881 where: short stacking energy: -408.464 Base-Backbone interact. energy: -1.193 local terms energy: -398.581569 where: bonds (distance) C4'-P energy: -80.839 bonds (distance) P-C4' energy: -65.570 flat angles C4'-P-C4' energy: -88.827 flat angles P-C4'-P energy: -52.918 tors. eta vs tors. theta energy: -110.428 Dist. restrs. and SS energy: 7.630 (S_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: 53 Temperature: 1.100000 Total energy: -1290.007590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.007590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.685759 (E_RNA) where: Base-Base interactions energy: -925.875 where: short stacking energy: -390.247 Base-Backbone interact. energy: -3.344 local terms energy: -367.466702 where: bonds (distance) C4'-P energy: -72.522 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -80.472 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -109.298 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1242.960465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.960465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.741272 (E_RNA) where: Base-Base interactions energy: -889.727 where: short stacking energy: -374.548 Base-Backbone interact. energy: -3.501 local terms energy: -356.512857 where: bonds (distance) C4'-P energy: -62.081 bonds (distance) P-C4' energy: -71.170 flat angles C4'-P-C4' energy: -80.636 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -100.320 Dist. restrs. and SS energy: 6.781 (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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1191.938994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.938994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.067663 (E_RNA) where: Base-Base interactions energy: -835.979 where: short stacking energy: -333.634 Base-Backbone interact. energy: -1.269 local terms energy: -362.820053 where: bonds (distance) C4'-P energy: -77.901 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -77.520 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -99.859 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1148.181309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.181309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.178389 (E_RNA) where: Base-Base interactions energy: -829.473 where: short stacking energy: -319.966 Base-Backbone interact. energy: 4.025 local terms energy: -326.730260 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -74.025 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -85.991 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1045.005137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.005137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.124363 (E_RNA) where: Base-Base interactions energy: -775.278 where: short stacking energy: -304.663 Base-Backbone interact. energy: -0.064 local terms energy: -284.782184 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -49.092 tors. eta vs tors. theta energy: -73.528 Dist. restrs. and SS energy: 15.119 (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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -960.075872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.075872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.157113 (E_RNA) where: Base-Base interactions energy: -679.154 where: short stacking energy: -270.808 Base-Backbone interact. energy: -0.269 local terms energy: -295.734084 where: bonds (distance) C4'-P energy: -73.551 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -69.281 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: 15.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1471.976783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.976783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.311137 (E_RNA) where: Base-Base interactions energy: -1041.249 where: short stacking energy: -421.485 Base-Backbone interact. energy: -1.342 local terms energy: -433.720779 where: bonds (distance) C4'-P energy: -74.846 bonds (distance) P-C4' energy: -76.361 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -65.721 tors. eta vs tors. theta energy: -125.749 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1447.820117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.820117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.482178 (E_RNA) where: Base-Base interactions energy: -1029.223 where: short stacking energy: -419.098 Base-Backbone interact. energy: -1.900 local terms energy: -420.359111 where: bonds (distance) C4'-P energy: -77.566 bonds (distance) P-C4' energy: -82.096 flat angles C4'-P-C4' energy: -88.290 flat angles P-C4'-P energy: -58.764 tors. eta vs tors. theta energy: -113.643 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1394.483325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.483325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.597384 (E_RNA) where: Base-Base interactions energy: -980.571 where: short stacking energy: -417.255 Base-Backbone interact. energy: -2.270 local terms energy: -419.755745 where: bonds (distance) C4'-P energy: -73.816 bonds (distance) P-C4' energy: -65.518 flat angles C4'-P-C4' energy: -87.940 flat angles P-C4'-P energy: -64.689 tors. eta vs tors. theta energy: -127.793 Dist. restrs. and SS energy: 8.114 (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: 54 Temperature: 1.050000 Total energy: -1326.191593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.191593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.731628 (E_RNA) where: Base-Base interactions energy: -941.456 where: short stacking energy: -374.363 Base-Backbone interact. energy: -1.087 local terms energy: -391.188682 where: bonds (distance) C4'-P energy: -67.373 bonds (distance) P-C4' energy: -75.754 flat angles C4'-P-C4' energy: -88.334 flat angles P-C4'-P energy: -57.828 tors. eta vs tors. theta energy: -101.899 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1288.516049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.516049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.434988 (E_RNA) where: Base-Base interactions energy: -913.170 where: short stacking energy: -359.062 Base-Backbone interact. energy: -3.480 local terms energy: -376.784586 where: bonds (distance) C4'-P energy: -69.994 bonds (distance) P-C4' energy: -74.074 flat angles C4'-P-C4' energy: -83.936 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -100.697 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: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1244.017849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.017849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.336853 (E_RNA) where: Base-Base interactions energy: -886.806 where: short stacking energy: -359.144 Base-Backbone interact. energy: 1.224 local terms energy: -366.755626 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -81.117 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -104.164 Dist. restrs. and SS energy: 8.319 (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: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1178.811700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.811700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.139518 (E_RNA) where: Base-Base interactions energy: -834.161 where: short stacking energy: -335.116 Base-Backbone interact. energy: -2.517 local terms energy: -348.461457 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -60.553 flat angles C4'-P-C4' energy: -88.037 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -91.771 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: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1167.466649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.466649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.228195 (E_RNA) where: Base-Base interactions energy: -849.151 where: short stacking energy: -336.422 Base-Backbone interact. energy: -1.144 local terms energy: -322.933627 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -57.028 flat angles C4'-P-C4' energy: -74.188 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -95.674 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1091.657748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.657748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.264285 (E_RNA) where: Base-Base interactions energy: -779.576 where: short stacking energy: -313.184 Base-Backbone interact. energy: -0.079 local terms energy: -320.610183 where: bonds (distance) C4'-P energy: -72.002 bonds (distance) P-C4' energy: -69.063 flat angles C4'-P-C4' energy: -61.556 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -75.220 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -977.172227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.172227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.785503 (E_RNA) where: Base-Base interactions energy: -690.915 where: short stacking energy: -291.624 Base-Backbone interact. energy: -4.853 local terms energy: -307.017730 where: bonds (distance) C4'-P energy: -70.008 bonds (distance) P-C4' energy: -71.512 flat angles C4'-P-C4' energy: -72.829 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -72.639 Dist. restrs. and SS energy: 25.613 (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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1453.216370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.216370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.504607 (E_RNA) where: Base-Base interactions energy: -1027.939 where: short stacking energy: -421.341 Base-Backbone interact. energy: -4.704 local terms energy: -424.861869 where: bonds (distance) C4'-P energy: -72.814 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -97.083 flat angles P-C4'-P energy: -67.669 tors. eta vs tors. theta energy: -114.618 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: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1437.259779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.259779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.313494 (E_RNA) where: Base-Base interactions energy: -1017.351 where: short stacking energy: -403.508 Base-Backbone interact. energy: -2.224 local terms energy: -420.738299 where: bonds (distance) C4'-P energy: -71.989 bonds (distance) P-C4' energy: -78.814 flat angles C4'-P-C4' energy: -84.379 flat angles P-C4'-P energy: -63.432 tors. eta vs tors. theta energy: -122.124 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1377.036170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.036170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.786250 (E_RNA) where: Base-Base interactions energy: -973.389 where: short stacking energy: -401.225 Base-Backbone interact. energy: -2.198 local terms energy: -410.198929 where: bonds (distance) C4'-P energy: -70.026 bonds (distance) P-C4' energy: -78.651 flat angles C4'-P-C4' energy: -80.507 flat angles P-C4'-P energy: -60.090 tors. eta vs tors. theta energy: -120.924 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1354.360848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.360848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.415254 (E_RNA) where: Base-Base interactions energy: -966.937 where: short stacking energy: -383.455 Base-Backbone interact. energy: 5.337 local terms energy: -399.814572 where: bonds (distance) C4'-P energy: -69.306 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -88.395 flat angles P-C4'-P energy: -59.259 tors. eta vs tors. theta energy: -112.087 Dist. restrs. and SS energy: 7.054 (S_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: 55 Temperature: 1.100000 Total energy: -1288.623894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.623894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.933889 (E_RNA) where: Base-Base interactions energy: -906.757 where: short stacking energy: -372.763 Base-Backbone interact. energy: 3.621 local terms energy: -391.797146 where: bonds (distance) C4'-P energy: -64.289 bonds (distance) P-C4' energy: -69.883 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -66.774 tors. eta vs tors. theta energy: -113.196 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1206.393798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.393798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.239566 (E_RNA) where: Base-Base interactions energy: -859.274 where: short stacking energy: -342.511 Base-Backbone interact. energy: -3.581 local terms energy: -350.384263 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -56.912 tors. eta vs tors. theta energy: -97.119 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1170.737801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.737801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.778846 (E_RNA) where: Base-Base interactions energy: -832.830 where: short stacking energy: -319.799 Base-Backbone interact. energy: 5.405 local terms energy: -351.354061 where: bonds (distance) C4'-P energy: -69.970 bonds (distance) P-C4' energy: -65.693 flat angles C4'-P-C4' energy: -74.255 flat angles P-C4'-P energy: -50.963 tors. eta vs tors. theta energy: -90.473 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1179.681171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.681171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.715172 (E_RNA) where: Base-Base interactions energy: -833.339 where: short stacking energy: -356.415 Base-Backbone interact. energy: -1.694 local terms energy: -349.682260 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -80.246 flat angles P-C4'-P energy: -54.250 tors. eta vs tors. theta energy: -95.308 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: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1038.878281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.878281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.733210 (E_RNA) where: Base-Base interactions energy: -747.106 where: short stacking energy: -277.672 Base-Backbone interact. energy: 0.357 local terms energy: -295.984201 where: bonds (distance) C4'-P energy: -60.625 bonds (distance) P-C4' energy: -61.835 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -46.753 tors. eta vs tors. theta energy: -76.834 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1001.518418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.518418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.415670 (E_RNA) where: Base-Base interactions energy: -717.135 where: short stacking energy: -291.938 Base-Backbone interact. energy: 0.866 local terms energy: -297.146485 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -73.795 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -79.668 Dist. restrs. and SS energy: 11.897 (S_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: 56 Temperature: 0.900000 Total energy: -1479.198302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.198302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.131838 (E_RNA) where: Base-Base interactions energy: -1047.196 where: short stacking energy: -442.797 Base-Backbone interact. energy: -0.699 local terms energy: -432.237210 where: bonds (distance) C4'-P energy: -70.670 bonds (distance) P-C4' energy: -86.708 flat angles C4'-P-C4' energy: -89.729 flat angles P-C4'-P energy: -59.505 tors. eta vs tors. theta energy: -125.624 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1460.935698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.935698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.116790 (E_RNA) where: Base-Base interactions energy: -1034.437 where: short stacking energy: -429.109 Base-Backbone interact. energy: -1.902 local terms energy: -428.777383 where: bonds (distance) C4'-P energy: -81.749 bonds (distance) P-C4' energy: -70.929 flat angles C4'-P-C4' energy: -88.487 flat angles P-C4'-P energy: -62.153 tors. eta vs tors. theta energy: -125.459 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: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1366.824754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.824754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.804662 (E_RNA) where: Base-Base interactions energy: -975.286 where: short stacking energy: -408.317 Base-Backbone interact. energy: 3.084 local terms energy: -401.602476 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -75.956 flat angles C4'-P-C4' energy: -87.960 flat angles P-C4'-P energy: -53.529 tors. eta vs tors. theta energy: -116.014 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1379.477614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.477614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.452531 (E_RNA) where: Base-Base interactions energy: -977.809 where: short stacking energy: -395.386 Base-Backbone interact. energy: 3.381 local terms energy: -411.024604 where: bonds (distance) C4'-P energy: -82.152 bonds (distance) P-C4' energy: -68.763 flat angles C4'-P-C4' energy: -86.093 flat angles P-C4'-P energy: -64.890 tors. eta vs tors. theta energy: -109.126 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1270.744349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.744349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.077731 (E_RNA) where: Base-Base interactions energy: -907.390 where: short stacking energy: -368.943 Base-Backbone interact. energy: -0.337 local terms energy: -371.350902 where: bonds (distance) C4'-P energy: -61.779 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -88.939 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -102.027 Dist. restrs. and SS energy: 8.333 (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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1252.157968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.157968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.357891 (E_RNA) where: Base-Base interactions energy: -896.169 where: short stacking energy: -374.670 Base-Backbone interact. energy: -1.288 local terms energy: -364.901420 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -53.778 tors. eta vs tors. theta energy: -109.643 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1224.353854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.353854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.010004 (E_RNA) where: Base-Base interactions energy: -867.603 where: short stacking energy: -356.519 Base-Backbone interact. energy: 0.544 local terms energy: -367.950543 where: bonds (distance) C4'-P energy: -59.864 bonds (distance) P-C4' energy: -82.078 flat angles C4'-P-C4' energy: -71.572 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -106.940 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1159.849837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.849837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.657726 (E_RNA) where: Base-Base interactions energy: -828.663 where: short stacking energy: -346.273 Base-Backbone interact. energy: -1.635 local terms energy: -342.360030 where: bonds (distance) C4'-P energy: -62.130 bonds (distance) P-C4' energy: -64.983 flat angles C4'-P-C4' energy: -79.546 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -89.019 Dist. restrs. and SS energy: 12.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1062.915622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.915622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.080370 (E_RNA) where: Base-Base interactions energy: -795.518 where: short stacking energy: -302.321 Base-Backbone interact. energy: -1.957 local terms energy: -280.606062 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -65.127 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -64.284 Dist. restrs. and SS energy: 15.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1035.884507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.884507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.291631 (E_RNA) where: Base-Base interactions energy: -718.966 where: short stacking energy: -280.305 Base-Backbone interact. energy: -1.445 local terms energy: -323.880715 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -69.868 flat angles C4'-P-C4' energy: -76.326 flat angles P-C4'-P energy: -48.124 tors. eta vs tors. theta energy: -76.190 Dist. restrs. and SS energy: 8.407 (S_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: 57 Temperature: 0.900000 Total energy: -1470.803359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.803359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.382648 (E_RNA) where: Base-Base interactions energy: -1026.109 where: short stacking energy: -424.515 Base-Backbone interact. energy: -3.387 local terms energy: -441.886436 where: bonds (distance) C4'-P energy: -80.473 bonds (distance) P-C4' energy: -78.371 flat angles C4'-P-C4' energy: -91.449 flat angles P-C4'-P energy: -67.073 tors. eta vs tors. theta energy: -124.521 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: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1401.507083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.507083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.198289 (E_RNA) where: Base-Base interactions energy: -972.304 where: short stacking energy: -403.689 Base-Backbone interact. energy: 3.288 local terms energy: -435.182877 where: bonds (distance) C4'-P energy: -78.320 bonds (distance) P-C4' energy: -78.582 flat angles C4'-P-C4' energy: -92.163 flat angles P-C4'-P energy: -62.787 tors. eta vs tors. theta energy: -123.330 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1395.832294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.832294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.567147 (E_RNA) where: Base-Base interactions energy: -990.941 where: short stacking energy: -393.643 Base-Backbone interact. energy: -0.068 local terms energy: -408.558668 where: bonds (distance) C4'-P energy: -76.312 bonds (distance) P-C4' energy: -85.151 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -57.086 tors. eta vs tors. theta energy: -107.551 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1373.584974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.584974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.412679 (E_RNA) where: Base-Base interactions energy: -999.132 where: short stacking energy: -398.846 Base-Backbone interact. energy: 8.576 local terms energy: -391.856968 where: bonds (distance) C4'-P energy: -66.933 bonds (distance) P-C4' energy: -73.777 flat angles C4'-P-C4' energy: -87.380 flat angles P-C4'-P energy: -55.652 tors. eta vs tors. theta energy: -108.115 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1294.781148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.781148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.620604 (E_RNA) where: Base-Base interactions energy: -895.779 where: short stacking energy: -379.766 Base-Backbone interact. energy: -2.631 local terms energy: -400.210016 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -74.248 flat angles C4'-P-C4' energy: -87.032 flat angles P-C4'-P energy: -58.008 tors. eta vs tors. theta energy: -115.132 Dist. restrs. and SS energy: 3.839 (S_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: 57 Temperature: 1.150000 Total energy: -1255.389775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.389775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.289101 (E_RNA) where: Base-Base interactions energy: -896.484 where: short stacking energy: -356.640 Base-Backbone interact. energy: 3.359 local terms energy: -369.163689 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -72.918 flat angles C4'-P-C4' energy: -86.088 flat angles P-C4'-P energy: -47.866 tors. eta vs tors. theta energy: -102.714 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1223.538488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.538488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.073468 (E_RNA) where: Base-Base interactions energy: -875.922 where: short stacking energy: -350.739 Base-Backbone interact. energy: -2.200 local terms energy: -348.951447 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -80.855 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -103.952 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1091.722599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.722599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.195053 (E_RNA) where: Base-Base interactions energy: -790.366 where: short stacking energy: -312.565 Base-Backbone interact. energy: 0.017 local terms energy: -314.845400 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -68.513 flat angles C4'-P-C4' energy: -70.133 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -75.134 Dist. restrs. and SS energy: 13.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1131.765000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.765000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.676840 (E_RNA) where: Base-Base interactions energy: -803.729 where: short stacking energy: -317.307 Base-Backbone interact. energy: 4.065 local terms energy: -344.012404 where: bonds (distance) C4'-P energy: -74.144 bonds (distance) P-C4' energy: -69.274 flat angles C4'-P-C4' energy: -69.644 flat angles P-C4'-P energy: -46.669 tors. eta vs tors. theta energy: -84.282 Dist. restrs. and SS energy: 11.912 (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: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1024.850651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.850651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.750260 (E_RNA) where: Base-Base interactions energy: -715.526 where: short stacking energy: -281.486 Base-Backbone interact. energy: -1.262 local terms energy: -322.962343 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -71.446 flat angles C4'-P-C4' energy: -71.302 flat angles P-C4'-P energy: -46.902 tors. eta vs tors. theta energy: -81.394 Dist. restrs. and SS energy: 14.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1489.095277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.095277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.591317 (E_RNA) where: Base-Base interactions energy: -1040.883 where: short stacking energy: -435.852 Base-Backbone interact. energy: -0.849 local terms energy: -448.859468 where: bonds (distance) C4'-P energy: -85.699 bonds (distance) P-C4' energy: -80.890 flat angles C4'-P-C4' energy: -91.276 flat angles P-C4'-P energy: -66.190 tors. eta vs tors. theta energy: -124.804 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1431.966448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.966448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.356235 (E_RNA) where: Base-Base interactions energy: -1009.033 where: short stacking energy: -416.212 Base-Backbone interact. energy: -3.421 local terms energy: -421.901966 where: bonds (distance) C4'-P energy: -84.330 bonds (distance) P-C4' energy: -76.553 flat angles C4'-P-C4' energy: -82.593 flat angles P-C4'-P energy: -60.729 tors. eta vs tors. theta energy: -117.697 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1383.633541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.633541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.337110 (E_RNA) where: Base-Base interactions energy: -986.316 where: short stacking energy: -399.209 Base-Backbone interact. energy: -2.253 local terms energy: -397.767763 where: bonds (distance) C4'-P energy: -68.232 bonds (distance) P-C4' energy: -75.498 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -61.634 tors. eta vs tors. theta energy: -109.704 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: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1371.286580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.286580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.053119 (E_RNA) where: Base-Base interactions energy: -979.267 where: short stacking energy: -401.267 Base-Backbone interact. energy: -1.710 local terms energy: -399.075579 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -69.427 flat angles C4'-P-C4' energy: -92.994 flat angles P-C4'-P energy: -61.866 tors. eta vs tors. theta energy: -112.595 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1297.175884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.175884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.561401 (E_RNA) where: Base-Base interactions energy: -923.266 where: short stacking energy: -390.378 Base-Backbone interact. energy: -0.640 local terms energy: -378.655597 where: bonds (distance) C4'-P energy: -68.558 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -79.623 flat angles P-C4'-P energy: -50.536 tors. eta vs tors. theta energy: -115.080 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1253.490789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.490789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.414788 (E_RNA) where: Base-Base interactions energy: -904.992 where: short stacking energy: -366.118 Base-Backbone interact. energy: -3.061 local terms energy: -348.361078 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -79.073 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -103.769 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: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1202.806366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.806366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.400464 (E_RNA) where: Base-Base interactions energy: -858.061 where: short stacking energy: -348.222 Base-Backbone interact. energy: -0.143 local terms energy: -353.196198 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -62.679 flat angles C4'-P-C4' energy: -75.076 flat angles P-C4'-P energy: -53.783 tors. eta vs tors. theta energy: -96.201 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1119.438418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.438418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.213996 (E_RNA) where: Base-Base interactions energy: -804.463 where: short stacking energy: -312.955 Base-Backbone interact. energy: -0.617 local terms energy: -326.134526 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -76.480 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -49.188 tors. eta vs tors. theta energy: -80.999 Dist. restrs. and SS energy: 11.776 (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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1143.127566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.127566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.062327 (E_RNA) where: Base-Base interactions energy: -829.433 where: short stacking energy: -340.680 Base-Backbone interact. energy: 8.017 local terms energy: -330.646996 where: bonds (distance) C4'-P energy: -59.558 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -69.507 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -94.749 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1026.923211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.923211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.424702 (E_RNA) where: Base-Base interactions energy: -741.666 where: short stacking energy: -304.075 Base-Backbone interact. energy: -2.081 local terms energy: -298.677468 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -66.728 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -82.228 Dist. restrs. and SS energy: 15.501 (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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1485.153253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.153253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.085938 (E_RNA) where: Base-Base interactions energy: -1047.991 where: short stacking energy: -420.990 Base-Backbone interact. energy: -2.649 local terms energy: -436.446110 where: bonds (distance) C4'-P energy: -80.352 bonds (distance) P-C4' energy: -72.609 flat angles C4'-P-C4' energy: -95.078 flat angles P-C4'-P energy: -63.343 tors. eta vs tors. theta energy: -125.064 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: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1446.771053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.771053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.424590 (E_RNA) where: Base-Base interactions energy: -1017.334 where: short stacking energy: -415.526 Base-Backbone interact. energy: -1.469 local terms energy: -430.621257 where: bonds (distance) C4'-P energy: -80.881 bonds (distance) P-C4' energy: -76.485 flat angles C4'-P-C4' energy: -90.722 flat angles P-C4'-P energy: -60.702 tors. eta vs tors. theta energy: -121.831 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1402.289289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.289289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.867423 (E_RNA) where: Base-Base interactions energy: -971.876 where: short stacking energy: -410.156 Base-Backbone interact. energy: 0.904 local terms energy: -436.895267 where: bonds (distance) C4'-P energy: -78.488 bonds (distance) P-C4' energy: -77.820 flat angles C4'-P-C4' energy: -89.656 flat angles P-C4'-P energy: -67.544 tors. eta vs tors. theta energy: -123.388 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1358.852871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.852871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.967519 (E_RNA) where: Base-Base interactions energy: -966.978 where: short stacking energy: -392.258 Base-Backbone interact. energy: -2.900 local terms energy: -391.089063 where: bonds (distance) C4'-P energy: -73.991 bonds (distance) P-C4' energy: -72.436 flat angles C4'-P-C4' energy: -88.688 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -108.323 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: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1326.746523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.746523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.035499 (E_RNA) where: Base-Base interactions energy: -925.608 where: short stacking energy: -399.062 Base-Backbone interact. energy: -2.916 local terms energy: -407.511087 where: bonds (distance) C4'-P energy: -74.304 bonds (distance) P-C4' energy: -71.678 flat angles C4'-P-C4' energy: -95.202 flat angles P-C4'-P energy: -53.516 tors. eta vs tors. theta energy: -112.812 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1230.595262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.595262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.328960 (E_RNA) where: Base-Base interactions energy: -875.801 where: short stacking energy: -347.699 Base-Backbone interact. energy: -1.892 local terms energy: -358.636576 where: bonds (distance) C4'-P energy: -70.148 bonds (distance) P-C4' energy: -71.323 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -93.304 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1218.845400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.845400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.742992 (E_RNA) where: Base-Base interactions energy: -872.978 where: short stacking energy: -353.574 Base-Backbone interact. energy: -1.832 local terms energy: -353.933797 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -80.566 flat angles P-C4'-P energy: -50.011 tors. eta vs tors. theta energy: -98.584 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1155.743953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.743953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.625723 (E_RNA) where: Base-Base interactions energy: -809.793 where: short stacking energy: -319.554 Base-Backbone interact. energy: -1.318 local terms energy: -353.515086 where: bonds (distance) C4'-P energy: -71.917 bonds (distance) P-C4' energy: -76.766 flat angles C4'-P-C4' energy: -78.123 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -90.224 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1061.134379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.134379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.752335 (E_RNA) where: Base-Base interactions energy: -777.589 where: short stacking energy: -309.484 Base-Backbone interact. energy: -0.185 local terms energy: -295.977391 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -74.966 Dist. restrs. and SS energy: 12.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1015.049964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.049964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.749904 (E_RNA) where: Base-Base interactions energy: -731.272 where: short stacking energy: -276.774 Base-Backbone interact. energy: 1.184 local terms energy: -296.662191 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -70.200 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -73.052 Dist. restrs. and SS energy: 11.700 (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: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1481.279564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.279564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.085888 (E_RNA) where: Base-Base interactions energy: -1051.558 where: short stacking energy: -445.705 Base-Backbone interact. energy: 2.703 local terms energy: -434.230726 where: bonds (distance) C4'-P energy: -78.413 bonds (distance) P-C4' energy: -69.092 flat angles C4'-P-C4' energy: -93.157 flat angles P-C4'-P energy: -65.057 tors. eta vs tors. theta energy: -128.512 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: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1430.892721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.892721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.650517 (E_RNA) where: Base-Base interactions energy: -1017.608 where: short stacking energy: -426.542 Base-Backbone interact. energy: -3.305 local terms energy: -411.737026 where: bonds (distance) C4'-P energy: -72.900 bonds (distance) P-C4' energy: -67.488 flat angles C4'-P-C4' energy: -86.110 flat angles P-C4'-P energy: -58.356 tors. eta vs tors. theta energy: -126.883 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1405.989057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.989057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.612596 (E_RNA) where: Base-Base interactions energy: -970.779 where: short stacking energy: -405.434 Base-Backbone interact. energy: -3.314 local terms energy: -438.520165 where: bonds (distance) C4'-P energy: -76.328 bonds (distance) P-C4' energy: -83.117 flat angles C4'-P-C4' energy: -87.895 flat angles P-C4'-P energy: -64.549 tors. eta vs tors. theta energy: -126.632 Dist. restrs. and SS energy: 6.624 (S_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: 60 Temperature: 1.050000 Total energy: -1362.434692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.434692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.598279 (E_RNA) where: Base-Base interactions energy: -956.851 where: short stacking energy: -403.953 Base-Backbone interact. energy: -6.031 local terms energy: -403.716470 where: bonds (distance) C4'-P energy: -73.744 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -89.809 flat angles P-C4'-P energy: -66.347 tors. eta vs tors. theta energy: -107.941 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1353.433012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.433012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.761713 (E_RNA) where: Base-Base interactions energy: -960.097 where: short stacking energy: -387.588 Base-Backbone interact. energy: -3.084 local terms energy: -398.580674 where: bonds (distance) C4'-P energy: -81.410 bonds (distance) P-C4' energy: -72.364 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -56.475 tors. eta vs tors. theta energy: -110.425 Dist. restrs. and SS energy: 8.329 (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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1252.786349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.786349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.055909 (E_RNA) where: Base-Base interactions energy: -889.924 where: short stacking energy: -344.295 Base-Backbone interact. energy: -4.218 local terms energy: -362.913649 where: bonds (distance) C4'-P energy: -80.645 bonds (distance) P-C4' energy: -68.766 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -96.674 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: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1237.175675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.175675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.994539 (E_RNA) where: Base-Base interactions energy: -881.792 where: short stacking energy: -353.501 Base-Backbone interact. energy: -2.111 local terms energy: -358.091565 where: bonds (distance) C4'-P energy: -73.438 bonds (distance) P-C4' energy: -68.033 flat angles C4'-P-C4' energy: -77.725 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -105.822 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1115.733682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.733682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.938696 (E_RNA) where: Base-Base interactions energy: -803.254 where: short stacking energy: -316.763 Base-Backbone interact. energy: -0.803 local terms energy: -322.881058 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -70.872 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -84.302 Dist. restrs. and SS energy: 11.205 (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: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1094.707048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.707048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.637248 (E_RNA) where: Base-Base interactions energy: -773.770 where: short stacking energy: -297.269 Base-Backbone interact. energy: -2.083 local terms energy: -326.784526 where: bonds (distance) C4'-P energy: -71.209 bonds (distance) P-C4' energy: -70.601 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -81.041 Dist. restrs. and SS energy: 7.930 (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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -993.858183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.858183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.206004 (E_RNA) where: Base-Base interactions energy: -702.934 where: short stacking energy: -289.982 Base-Backbone interact. energy: 0.872 local terms energy: -307.143303 where: bonds (distance) C4'-P energy: -64.560 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -72.037 Dist. restrs. and SS energy: 15.348 (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: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1507.005052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.005052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.697593 (E_RNA) where: Base-Base interactions energy: -1059.211 where: short stacking energy: -445.930 Base-Backbone interact. energy: -0.673 local terms energy: -448.813501 where: bonds (distance) C4'-P energy: -69.173 bonds (distance) P-C4' energy: -77.488 flat angles C4'-P-C4' energy: -94.773 flat angles P-C4'-P energy: -67.680 tors. eta vs tors. theta energy: -139.699 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1443.296707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.296707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.721895 (E_RNA) where: Base-Base interactions energy: -1023.105 where: short stacking energy: -399.559 Base-Backbone interact. energy: -0.543 local terms energy: -420.073972 where: bonds (distance) C4'-P energy: -68.161 bonds (distance) P-C4' energy: -83.425 flat angles C4'-P-C4' energy: -87.362 flat angles P-C4'-P energy: -67.716 tors. eta vs tors. theta energy: -113.410 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1401.905726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.905726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.517482 (E_RNA) where: Base-Base interactions energy: -1000.281 where: short stacking energy: -417.753 Base-Backbone interact. energy: -0.548 local terms energy: -407.689010 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -83.240 flat angles C4'-P-C4' energy: -87.354 flat angles P-C4'-P energy: -58.002 tors. eta vs tors. theta energy: -120.399 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1372.124230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.124230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.009844 (E_RNA) where: Base-Base interactions energy: -974.337 where: short stacking energy: -399.642 Base-Backbone interact. energy: -2.854 local terms energy: -403.819373 where: bonds (distance) C4'-P energy: -75.845 bonds (distance) P-C4' energy: -75.899 flat angles C4'-P-C4' energy: -87.876 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -111.166 Dist. restrs. and SS energy: 8.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1315.427616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.427616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.427190 (E_RNA) where: Base-Base interactions energy: -936.338 where: short stacking energy: -386.533 Base-Backbone interact. energy: -0.791 local terms energy: -383.297968 where: bonds (distance) C4'-P energy: -71.263 bonds (distance) P-C4' energy: -66.512 flat angles C4'-P-C4' energy: -78.857 flat angles P-C4'-P energy: -58.741 tors. eta vs tors. theta energy: -107.924 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1287.087697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.087697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.172619 (E_RNA) where: Base-Base interactions energy: -910.030 where: short stacking energy: -365.418 Base-Backbone interact. energy: -1.761 local terms energy: -381.380830 where: bonds (distance) C4'-P energy: -66.770 bonds (distance) P-C4' energy: -71.851 flat angles C4'-P-C4' energy: -83.551 flat angles P-C4'-P energy: -54.443 tors. eta vs tors. theta energy: -104.765 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1243.681167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.681167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.630401 (E_RNA) where: Base-Base interactions energy: -869.475 where: short stacking energy: -340.069 Base-Backbone interact. energy: -3.311 local terms energy: -375.844819 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -73.982 flat angles C4'-P-C4' energy: -83.280 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -100.463 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1133.815309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.815309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.540800 (E_RNA) where: Base-Base interactions energy: -807.420 where: short stacking energy: -324.434 Base-Backbone interact. energy: -1.197 local terms energy: -333.923644 where: bonds (distance) C4'-P energy: -67.598 bonds (distance) P-C4' energy: -80.316 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -82.583 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1131.864494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.864494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.570895 (E_RNA) where: Base-Base interactions energy: -832.778 where: short stacking energy: -329.598 Base-Backbone interact. energy: 5.157 local terms energy: -307.950004 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -63.884 flat angles C4'-P-C4' energy: -67.728 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -88.826 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -943.111309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.111309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.040302 (E_RNA) where: Base-Base interactions energy: -675.191 where: short stacking energy: -240.484 Base-Backbone interact. energy: 1.676 local terms energy: -284.525284 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -73.967 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -58.354 Dist. restrs. and SS energy: 14.929 (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: 62 Temperature: 0.900000 Total energy: -1496.410509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.410509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.611543 (E_RNA) where: Base-Base interactions energy: -1052.304 where: short stacking energy: -449.499 Base-Backbone interact. energy: -1.623 local terms energy: -444.683996 where: bonds (distance) C4'-P energy: -75.725 bonds (distance) P-C4' energy: -75.840 flat angles C4'-P-C4' energy: -97.130 flat angles P-C4'-P energy: -64.749 tors. eta vs tors. theta energy: -131.240 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1442.606079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.606079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.571303 (E_RNA) where: Base-Base interactions energy: -1004.869 where: short stacking energy: -422.912 Base-Backbone interact. energy: -1.424 local terms energy: -437.279042 where: bonds (distance) C4'-P energy: -76.018 bonds (distance) P-C4' energy: -77.246 flat angles C4'-P-C4' energy: -87.629 flat angles P-C4'-P energy: -61.566 tors. eta vs tors. theta energy: -134.820 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1381.412704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.412704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.923277 (E_RNA) where: Base-Base interactions energy: -968.877 where: short stacking energy: -403.492 Base-Backbone interact. energy: -0.207 local terms energy: -419.839102 where: bonds (distance) C4'-P energy: -78.119 bonds (distance) P-C4' energy: -84.521 flat angles C4'-P-C4' energy: -85.240 flat angles P-C4'-P energy: -59.977 tors. eta vs tors. theta energy: -111.981 Dist. restrs. and SS energy: 7.511 (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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1345.911423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.911423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.325715 (E_RNA) where: Base-Base interactions energy: -949.346 where: short stacking energy: -383.855 Base-Backbone interact. energy: 7.542 local terms energy: -408.522195 where: bonds (distance) C4'-P energy: -73.939 bonds (distance) P-C4' energy: -81.044 flat angles C4'-P-C4' energy: -86.335 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -113.332 Dist. restrs. and SS energy: 4.414 (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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1284.916992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.916992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.176416 (E_RNA) where: Base-Base interactions energy: -905.672 where: short stacking energy: -369.959 Base-Backbone interact. energy: -0.840 local terms energy: -383.664315 where: bonds (distance) C4'-P energy: -69.971 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -76.296 flat angles P-C4'-P energy: -66.331 tors. eta vs tors. theta energy: -109.226 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1289.415451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.415451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.747172 (E_RNA) where: Base-Base interactions energy: -931.467 where: short stacking energy: -353.397 Base-Backbone interact. energy: -1.693 local terms energy: -358.587164 where: bonds (distance) C4'-P energy: -64.666 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -78.817 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -113.195 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1221.519750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.519750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.524093 (E_RNA) where: Base-Base interactions energy: -885.687 where: short stacking energy: -343.370 Base-Backbone interact. energy: 1.070 local terms energy: -344.907377 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -70.430 flat angles C4'-P-C4' energy: -86.235 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -93.770 Dist. restrs. and SS energy: 8.004 (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: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1133.593772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.593772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.137204 (E_RNA) where: Base-Base interactions energy: -801.799 where: short stacking energy: -316.349 Base-Backbone interact. energy: 1.524 local terms energy: -345.862139 where: bonds (distance) C4'-P energy: -66.878 bonds (distance) P-C4' energy: -70.709 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -96.811 Dist. restrs. and SS energy: 12.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1117.685947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.685947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.195978 (E_RNA) where: Base-Base interactions energy: -792.612 where: short stacking energy: -302.192 Base-Backbone interact. energy: 1.127 local terms energy: -334.710279 where: bonds (distance) C4'-P energy: -66.886 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -71.093 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -86.442 Dist. restrs. and SS energy: 8.510 (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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1021.220080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.220080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.577995 (E_RNA) where: Base-Base interactions energy: -749.736 where: short stacking energy: -283.318 Base-Backbone interact. energy: -0.471 local terms energy: -282.371255 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -63.968 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: 11.358 (S_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: 63 Temperature: 0.900000 Total energy: -1495.227857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.227857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.873276 (E_RNA) where: Base-Base interactions energy: -1047.781 where: short stacking energy: -435.720 Base-Backbone interact. energy: -0.733 local terms energy: -448.359322 where: bonds (distance) C4'-P energy: -89.631 bonds (distance) P-C4' energy: -73.832 flat angles C4'-P-C4' energy: -90.385 flat angles P-C4'-P energy: -64.256 tors. eta vs tors. theta energy: -130.256 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1444.155115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.155115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.040481 (E_RNA) where: Base-Base interactions energy: -1007.464 where: short stacking energy: -412.977 Base-Backbone interact. energy: -0.191 local terms energy: -437.384651 where: bonds (distance) C4'-P energy: -86.384 bonds (distance) P-C4' energy: -84.051 flat angles C4'-P-C4' energy: -84.417 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -126.602 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1383.843927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.843927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.776595 (E_RNA) where: Base-Base interactions energy: -971.291 where: short stacking energy: -407.448 Base-Backbone interact. energy: -0.393 local terms energy: -418.092317 where: bonds (distance) C4'-P energy: -77.574 bonds (distance) P-C4' energy: -79.890 flat angles C4'-P-C4' energy: -81.871 flat angles P-C4'-P energy: -59.593 tors. eta vs tors. theta energy: -119.165 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1364.145751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.145751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.388798 (E_RNA) where: Base-Base interactions energy: -986.004 where: short stacking energy: -410.390 Base-Backbone interact. energy: 6.333 local terms energy: -393.717651 where: bonds (distance) C4'-P energy: -65.281 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -61.625 tors. eta vs tors. theta energy: -119.767 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1300.820603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.820603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.318268 (E_RNA) where: Base-Base interactions energy: -915.700 where: short stacking energy: -366.658 Base-Backbone interact. energy: -0.061 local terms energy: -392.557534 where: bonds (distance) C4'-P energy: -75.436 bonds (distance) P-C4' energy: -84.208 flat angles C4'-P-C4' energy: -74.174 flat angles P-C4'-P energy: -51.130 tors. eta vs tors. theta energy: -107.610 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1285.979112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.979112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.840088 (E_RNA) where: Base-Base interactions energy: -922.407 where: short stacking energy: -372.361 Base-Backbone interact. energy: -1.621 local terms energy: -366.812647 where: bonds (distance) C4'-P energy: -74.707 bonds (distance) P-C4' energy: -65.895 flat angles C4'-P-C4' energy: -81.050 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -97.225 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1217.545146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.545146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.748361 (E_RNA) where: Base-Base interactions energy: -851.575 where: short stacking energy: -356.776 Base-Backbone interact. energy: 2.434 local terms energy: -378.607158 where: bonds (distance) C4'-P energy: -77.331 bonds (distance) P-C4' energy: -76.289 flat angles C4'-P-C4' energy: -68.805 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -103.478 Dist. restrs. and SS energy: 10.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1125.522550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.522550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.436429 (E_RNA) where: Base-Base interactions energy: -810.853 where: short stacking energy: -289.699 Base-Backbone interact. energy: 2.931 local terms energy: -325.514469 where: bonds (distance) C4'-P energy: -68.264 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -77.811 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1093.281340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.281340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.828431 (E_RNA) where: Base-Base interactions energy: -794.667 where: short stacking energy: -312.289 Base-Backbone interact. energy: 5.563 local terms energy: -312.724518 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -71.156 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -73.760 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1017.016862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.016862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.329244 (E_RNA) where: Base-Base interactions energy: -721.000 where: short stacking energy: -278.041 Base-Backbone interact. energy: 2.321 local terms energy: -320.650152 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -76.656 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -74.127 Dist. restrs. and SS energy: 22.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1479.503543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.503543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.978686 (E_RNA) where: Base-Base interactions energy: -1050.932 where: short stacking energy: -430.326 Base-Backbone interact. energy: -2.359 local terms energy: -426.687051 where: bonds (distance) C4'-P energy: -72.153 bonds (distance) P-C4' energy: -82.831 flat angles C4'-P-C4' energy: -91.766 flat angles P-C4'-P energy: -61.587 tors. eta vs tors. theta energy: -118.351 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1462.384226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.384226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.981410 (E_RNA) where: Base-Base interactions energy: -1029.388 where: short stacking energy: -430.676 Base-Backbone interact. energy: -2.004 local terms energy: -432.588764 where: bonds (distance) C4'-P energy: -71.816 bonds (distance) P-C4' energy: -77.743 flat angles C4'-P-C4' energy: -89.470 flat angles P-C4'-P energy: -63.793 tors. eta vs tors. theta energy: -129.766 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: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1374.096956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.096956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.594222 (E_RNA) where: Base-Base interactions energy: -977.841 where: short stacking energy: -416.224 Base-Backbone interact. energy: -2.932 local terms energy: -397.820706 where: bonds (distance) C4'-P energy: -71.471 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -84.458 flat angles P-C4'-P energy: -65.003 tors. eta vs tors. theta energy: -112.916 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1354.654865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.654865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.326370 (E_RNA) where: Base-Base interactions energy: -952.900 where: short stacking energy: -393.520 Base-Backbone interact. energy: -3.343 local terms energy: -407.083977 where: bonds (distance) C4'-P energy: -69.462 bonds (distance) P-C4' energy: -77.032 flat angles C4'-P-C4' energy: -78.662 flat angles P-C4'-P energy: -57.884 tors. eta vs tors. theta energy: -124.043 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1319.762974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.762974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.736773 (E_RNA) where: Base-Base interactions energy: -942.309 where: short stacking energy: -391.395 Base-Backbone interact. energy: 0.668 local terms energy: -384.095419 where: bonds (distance) C4'-P energy: -78.727 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -80.672 flat angles P-C4'-P energy: -54.045 tors. eta vs tors. theta energy: -105.332 Dist. restrs. and SS energy: 5.974 (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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1264.943707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.943707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.528474 (E_RNA) where: Base-Base interactions energy: -909.342 where: short stacking energy: -360.727 Base-Backbone interact. energy: -0.444 local terms energy: -358.742506 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -73.370 flat angles C4'-P-C4' energy: -75.406 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -103.128 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1190.970963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.970963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.580031 (E_RNA) where: Base-Base interactions energy: -847.788 where: short stacking energy: -337.301 Base-Backbone interact. energy: 6.278 local terms energy: -357.070750 where: bonds (distance) C4'-P energy: -67.127 bonds (distance) P-C4' energy: -80.239 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -96.082 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1145.439129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.439129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.665372 (E_RNA) where: Base-Base interactions energy: -815.483 where: short stacking energy: -326.901 Base-Backbone interact. energy: 1.324 local terms energy: -340.505733 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -76.376 flat angles C4'-P-C4' energy: -72.003 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -90.490 Dist. restrs. and SS energy: 9.226 (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: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1091.599178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.599178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.283878 (E_RNA) where: Base-Base interactions energy: -793.818 where: short stacking energy: -310.223 Base-Backbone interact. energy: 0.817 local terms energy: -310.282733 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -50.045 tors. eta vs tors. theta energy: -77.995 Dist. restrs. and SS energy: 11.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1000.649951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.649951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.526732 (E_RNA) where: Base-Base interactions energy: -724.085 where: short stacking energy: -277.969 Base-Backbone interact. energy: -1.261 local terms energy: -289.180604 where: bonds (distance) C4'-P energy: -64.112 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -63.662 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: 13.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1463.849610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.849610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.428564 (E_RNA) where: Base-Base interactions energy: -1030.022 where: short stacking energy: -423.446 Base-Backbone interact. energy: -1.425 local terms energy: -433.981821 where: bonds (distance) C4'-P energy: -73.425 bonds (distance) P-C4' energy: -76.752 flat angles C4'-P-C4' energy: -92.330 flat angles P-C4'-P energy: -73.416 tors. eta vs tors. theta energy: -118.059 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1468.262972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.262972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.351270 (E_RNA) where: Base-Base interactions energy: -1060.046 where: short stacking energy: -448.284 Base-Backbone interact. energy: -0.259 local terms energy: -410.046277 where: bonds (distance) C4'-P energy: -65.098 bonds (distance) P-C4' energy: -73.287 flat angles C4'-P-C4' energy: -89.573 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -130.360 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: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1375.764348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.764348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.843866 (E_RNA) where: Base-Base interactions energy: -983.176 where: short stacking energy: -403.301 Base-Backbone interact. energy: -2.517 local terms energy: -397.150151 where: bonds (distance) C4'-P energy: -66.038 bonds (distance) P-C4' energy: -72.989 flat angles C4'-P-C4' energy: -88.951 flat angles P-C4'-P energy: -59.976 tors. eta vs tors. theta energy: -109.196 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1363.830826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.830826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.600699 (E_RNA) where: Base-Base interactions energy: -981.907 where: short stacking energy: -410.923 Base-Backbone interact. energy: -2.067 local terms energy: -385.626613 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -71.051 flat angles C4'-P-C4' energy: -90.507 flat angles P-C4'-P energy: -47.043 tors. eta vs tors. theta energy: -116.263 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1296.608537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.608537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.651085 (E_RNA) where: Base-Base interactions energy: -927.107 where: short stacking energy: -383.208 Base-Backbone interact. energy: -1.901 local terms energy: -375.643482 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -80.614 flat angles P-C4'-P energy: -51.488 tors. eta vs tors. theta energy: -111.989 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1278.362624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.362624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.249619 (E_RNA) where: Base-Base interactions energy: -928.945 where: short stacking energy: -380.720 Base-Backbone interact. energy: -1.769 local terms energy: -352.535418 where: bonds (distance) C4'-P energy: -67.448 bonds (distance) P-C4' energy: -65.656 flat angles C4'-P-C4' energy: -68.424 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -105.617 Dist. restrs. and SS energy: 4.887 (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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1189.588085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.588085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.718660 (E_RNA) where: Base-Base interactions energy: -870.854 where: short stacking energy: -342.774 Base-Backbone interact. energy: 1.969 local terms energy: -328.833435 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -73.869 flat angles C4'-P-C4' energy: -79.342 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -93.823 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1140.806965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.806965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.207187 (E_RNA) where: Base-Base interactions energy: -830.020 where: short stacking energy: -324.041 Base-Backbone interact. energy: 2.397 local terms energy: -319.584829 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -91.704 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1096.242980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.242980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.204843 (E_RNA) where: Base-Base interactions energy: -792.298 where: short stacking energy: -302.735 Base-Backbone interact. energy: 1.780 local terms energy: -311.686972 where: bonds (distance) C4'-P energy: -60.541 bonds (distance) P-C4' energy: -67.119 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -85.068 Dist. restrs. and SS energy: 5.962 (S_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: 65 Temperature: 1.350000 Total energy: -1053.184531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.184531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.224622 (E_RNA) where: Base-Base interactions energy: -762.907 where: short stacking energy: -304.708 Base-Backbone interact. energy: -2.122 local terms energy: -300.195886 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -64.965 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -84.780 Dist. restrs. and SS energy: 12.040 (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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1481.225384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.225384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.555688 (E_RNA) where: Base-Base interactions energy: -1032.670 where: short stacking energy: -427.220 Base-Backbone interact. energy: -1.087 local terms energy: -448.798040 where: bonds (distance) C4'-P energy: -74.946 bonds (distance) P-C4' energy: -81.350 flat angles C4'-P-C4' energy: -96.995 flat angles P-C4'-P energy: -64.436 tors. eta vs tors. theta energy: -131.072 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: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1453.101913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.101913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.175281 (E_RNA) where: Base-Base interactions energy: -1027.469 where: short stacking energy: -416.206 Base-Backbone interact. energy: -1.659 local terms energy: -426.047930 where: bonds (distance) C4'-P energy: -79.609 bonds (distance) P-C4' energy: -72.175 flat angles C4'-P-C4' energy: -88.577 flat angles P-C4'-P energy: -59.371 tors. eta vs tors. theta energy: -126.316 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1383.199356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.199356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.349588 (E_RNA) where: Base-Base interactions energy: -994.945 where: short stacking energy: -412.405 Base-Backbone interact. energy: -1.889 local terms energy: -396.515289 where: bonds (distance) C4'-P energy: -68.153 bonds (distance) P-C4' energy: -70.242 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -58.664 tors. eta vs tors. theta energy: -119.988 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1365.049422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.049422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.161422 (E_RNA) where: Base-Base interactions energy: -972.318 where: short stacking energy: -381.969 Base-Backbone interact. energy: -2.721 local terms energy: -396.122674 where: bonds (distance) C4'-P energy: -64.463 bonds (distance) P-C4' energy: -72.478 flat angles C4'-P-C4' energy: -85.102 flat angles P-C4'-P energy: -57.197 tors. eta vs tors. theta energy: -116.883 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: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1291.711910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.711910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.203120 (E_RNA) where: Base-Base interactions energy: -926.486 where: short stacking energy: -356.391 Base-Backbone interact. energy: 3.014 local terms energy: -369.731681 where: bonds (distance) C4'-P energy: -80.168 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -81.853 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -96.660 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: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1283.502533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.502533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.679949 (E_RNA) where: Base-Base interactions energy: -916.804 where: short stacking energy: -378.166 Base-Backbone interact. energy: -0.711 local terms energy: -370.164040 where: bonds (distance) C4'-P energy: -59.086 bonds (distance) P-C4' energy: -70.442 flat angles C4'-P-C4' energy: -77.492 flat angles P-C4'-P energy: -52.441 tors. eta vs tors. theta energy: -110.703 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1221.636261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.636261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.967127 (E_RNA) where: Base-Base interactions energy: -883.717 where: short stacking energy: -362.838 Base-Backbone interact. energy: -1.881 local terms energy: -343.368583 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -81.644 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -93.425 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1126.036038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.036038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.065969 (E_RNA) where: Base-Base interactions energy: -785.639 where: short stacking energy: -324.733 Base-Backbone interact. energy: -1.771 local terms energy: -348.655936 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -67.966 flat angles C4'-P-C4' energy: -79.127 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -98.624 Dist. restrs. and SS energy: 10.030 (S_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: 66 Temperature: 1.300000 Total energy: -1079.880962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.880962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.712059 (E_RNA) where: Base-Base interactions energy: -785.055 where: short stacking energy: -312.811 Base-Backbone interact. energy: 4.002 local terms energy: -311.659576 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -74.176 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -82.235 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1000.600726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.600726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.248279 (E_RNA) where: Base-Base interactions energy: -741.114 where: short stacking energy: -297.098 Base-Backbone interact. energy: 2.967 local terms energy: -275.102079 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -73.128 Dist. restrs. and SS energy: 12.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1479.095204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.095204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.376311 (E_RNA) where: Base-Base interactions energy: -1047.960 where: short stacking energy: -433.069 Base-Backbone interact. energy: -2.308 local terms energy: -429.108630 where: bonds (distance) C4'-P energy: -79.372 bonds (distance) P-C4' energy: -70.620 flat angles C4'-P-C4' energy: -90.302 flat angles P-C4'-P energy: -62.655 tors. eta vs tors. theta energy: -126.160 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1452.162421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.162421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.957134 (E_RNA) where: Base-Base interactions energy: -1025.741 where: short stacking energy: -423.829 Base-Backbone interact. energy: -3.479 local terms energy: -427.736865 where: bonds (distance) C4'-P energy: -67.051 bonds (distance) P-C4' energy: -75.195 flat angles C4'-P-C4' energy: -91.285 flat angles P-C4'-P energy: -66.029 tors. eta vs tors. theta energy: -128.177 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1387.985703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.985703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.442502 (E_RNA) where: Base-Base interactions energy: -972.676 where: short stacking energy: -399.825 Base-Backbone interact. energy: -2.112 local terms energy: -418.654326 where: bonds (distance) C4'-P energy: -72.801 bonds (distance) P-C4' energy: -81.868 flat angles C4'-P-C4' energy: -81.522 flat angles P-C4'-P energy: -61.800 tors. eta vs tors. theta energy: -120.664 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1346.660240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.660240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.490138 (E_RNA) where: Base-Base interactions energy: -972.119 where: short stacking energy: -382.870 Base-Backbone interact. energy: -1.000 local terms energy: -375.370910 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -78.233 flat angles C4'-P-C4' energy: -80.384 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -101.361 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1347.810979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.810979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.752504 (E_RNA) where: Base-Base interactions energy: -970.962 where: short stacking energy: -398.053 Base-Backbone interact. energy: 0.454 local terms energy: -385.244062 where: bonds (distance) C4'-P energy: -73.358 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -81.698 flat angles P-C4'-P energy: -57.792 tors. eta vs tors. theta energy: -111.958 Dist. restrs. and SS energy: 7.942 (S_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: 67 Temperature: 1.150000 Total energy: -1291.843597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.843597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.064155 (E_RNA) where: Base-Base interactions energy: -950.281 where: short stacking energy: -381.347 Base-Backbone interact. energy: -2.136 local terms energy: -342.647322 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -72.843 flat angles P-C4'-P energy: -49.521 tors. eta vs tors. theta energy: -100.223 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: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1247.963553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.963553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.950226 (E_RNA) where: Base-Base interactions energy: -882.789 where: short stacking energy: -357.718 Base-Backbone interact. energy: 0.122 local terms energy: -371.282925 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -66.621 flat angles C4'-P-C4' energy: -87.419 flat angles P-C4'-P energy: -48.202 tors. eta vs tors. theta energy: -107.347 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1134.067322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.067322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.062546 (E_RNA) where: Base-Base interactions energy: -800.235 where: short stacking energy: -324.715 Base-Backbone interact. energy: -0.652 local terms energy: -345.176024 where: bonds (distance) C4'-P energy: -80.331 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -74.029 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -90.495 Dist. restrs. and SS energy: 11.995 (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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1116.403940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.403940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.348583 (E_RNA) where: Base-Base interactions energy: -808.377 where: short stacking energy: -309.289 Base-Backbone interact. energy: -1.644 local terms energy: -318.328368 where: bonds (distance) C4'-P energy: -82.568 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -66.348 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -84.941 Dist. restrs. and SS energy: 11.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1026.541060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.541060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.125402 (E_RNA) where: Base-Base interactions energy: -763.596 where: short stacking energy: -309.370 Base-Backbone interact. energy: 2.452 local terms energy: -280.980929 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -65.253 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -84.989 Dist. restrs. and SS energy: 15.584 (S_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: 68 Temperature: 0.900000 Total energy: -1494.669658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.669658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.854744 (E_RNA) where: Base-Base interactions energy: -1068.727 where: short stacking energy: -439.034 Base-Backbone interact. energy: -1.532 local terms energy: -425.595844 where: bonds (distance) C4'-P energy: -73.453 bonds (distance) P-C4' energy: -70.068 flat angles C4'-P-C4' energy: -90.896 flat angles P-C4'-P energy: -61.961 tors. eta vs tors. theta energy: -129.218 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: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1447.087663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.087663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.810954 (E_RNA) where: Base-Base interactions energy: -1030.364 where: short stacking energy: -425.253 Base-Backbone interact. energy: 4.385 local terms energy: -424.831156 where: bonds (distance) C4'-P energy: -78.982 bonds (distance) P-C4' energy: -75.898 flat angles C4'-P-C4' energy: -81.156 flat angles P-C4'-P energy: -65.498 tors. eta vs tors. theta energy: -123.297 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: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1383.118200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.118200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.387905 (E_RNA) where: Base-Base interactions energy: -973.778 where: short stacking energy: -384.686 Base-Backbone interact. energy: 1.159 local terms energy: -413.768923 where: bonds (distance) C4'-P energy: -80.668 bonds (distance) P-C4' energy: -74.204 flat angles C4'-P-C4' energy: -91.439 flat angles P-C4'-P energy: -60.201 tors. eta vs tors. theta energy: -107.258 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: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1343.367878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.367878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.548831 (E_RNA) where: Base-Base interactions energy: -953.119 where: short stacking energy: -398.440 Base-Backbone interact. energy: -1.382 local terms energy: -395.048002 where: bonds (distance) C4'-P energy: -68.436 bonds (distance) P-C4' energy: -70.279 flat angles C4'-P-C4' energy: -76.912 flat angles P-C4'-P energy: -57.829 tors. eta vs tors. theta energy: -121.593 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1345.425850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.425850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.450210 (E_RNA) where: Base-Base interactions energy: -960.163 where: short stacking energy: -385.630 Base-Backbone interact. energy: -1.189 local terms energy: -392.097605 where: bonds (distance) C4'-P energy: -68.334 bonds (distance) P-C4' energy: -79.597 flat angles C4'-P-C4' energy: -80.746 flat angles P-C4'-P energy: -48.744 tors. eta vs tors. theta energy: -114.676 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1273.796898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.796898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.917540 (E_RNA) where: Base-Base interactions energy: -902.696 where: short stacking energy: -373.956 Base-Backbone interact. energy: -0.738 local terms energy: -374.484019 where: bonds (distance) C4'-P energy: -69.797 bonds (distance) P-C4' energy: -66.890 flat angles C4'-P-C4' energy: -72.324 flat angles P-C4'-P energy: -54.174 tors. eta vs tors. theta energy: -111.298 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1189.484862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.484862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.829205 (E_RNA) where: Base-Base interactions energy: -848.023 where: short stacking energy: -353.692 Base-Backbone interact. energy: 0.002 local terms energy: -346.808553 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -69.636 flat angles C4'-P-C4' energy: -78.314 flat angles P-C4'-P energy: -61.656 tors. eta vs tors. theta energy: -100.214 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1135.758356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.758356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.887231 (E_RNA) where: Base-Base interactions energy: -800.708 where: short stacking energy: -330.406 Base-Backbone interact. energy: -2.872 local terms energy: -344.307297 where: bonds (distance) C4'-P energy: -68.044 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -91.921 Dist. restrs. and SS energy: 12.129 (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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1104.069456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.069456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.576517 (E_RNA) where: Base-Base interactions energy: -817.464 where: short stacking energy: -320.090 Base-Backbone interact. energy: -0.850 local terms energy: -295.262236 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -68.913 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -83.315 Dist. restrs. and SS energy: 9.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1056.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.207893 (E_RNA) where: Base-Base interactions energy: -763.044 where: short stacking energy: -294.828 Base-Backbone interact. energy: -0.806 local terms energy: -299.357223 where: bonds (distance) C4'-P energy: -65.268 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -87.477 Dist. restrs. and SS energy: 7.138 (S_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: 69 Temperature: 0.900000 Total energy: -1490.395347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.395347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.898072 (E_RNA) where: Base-Base interactions energy: -1056.424 where: short stacking energy: -429.643 Base-Backbone interact. energy: 0.139 local terms energy: -435.613829 where: bonds (distance) C4'-P energy: -73.019 bonds (distance) P-C4' energy: -76.033 flat angles C4'-P-C4' energy: -95.365 flat angles P-C4'-P energy: -65.246 tors. eta vs tors. theta energy: -125.951 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: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1464.493172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.493172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.631523 (E_RNA) where: Base-Base interactions energy: -1048.871 where: short stacking energy: -429.041 Base-Backbone interact. energy: 5.258 local terms energy: -425.018657 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -77.576 flat angles C4'-P-C4' energy: -85.028 flat angles P-C4'-P energy: -73.624 tors. eta vs tors. theta energy: -120.397 Dist. restrs. and SS energy: 4.138 (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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1387.582563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.582563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.664518 (E_RNA) where: Base-Base interactions energy: -995.360 where: short stacking energy: -396.730 Base-Backbone interact. energy: -0.619 local terms energy: -395.685988 where: bonds (distance) C4'-P energy: -63.638 bonds (distance) P-C4' energy: -73.353 flat angles C4'-P-C4' energy: -84.401 flat angles P-C4'-P energy: -63.816 tors. eta vs tors. theta energy: -110.477 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: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1340.783157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.783157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.638068 (E_RNA) where: Base-Base interactions energy: -950.580 where: short stacking energy: -380.837 Base-Backbone interact. energy: -1.141 local terms energy: -393.917004 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -75.973 flat angles C4'-P-C4' energy: -87.937 flat angles P-C4'-P energy: -67.304 tors. eta vs tors. theta energy: -100.549 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1307.108743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.108743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.821205 (E_RNA) where: Base-Base interactions energy: -928.777 where: short stacking energy: -377.265 Base-Backbone interact. energy: -2.525 local terms energy: -385.519578 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -75.311 flat angles C4'-P-C4' energy: -85.295 flat angles P-C4'-P energy: -56.791 tors. eta vs tors. theta energy: -113.048 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1290.477880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.477880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.466733 (E_RNA) where: Base-Base interactions energy: -913.160 where: short stacking energy: -359.435 Base-Backbone interact. energy: 1.720 local terms energy: -381.027494 where: bonds (distance) C4'-P energy: -75.280 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -77.854 flat angles P-C4'-P energy: -49.864 tors. eta vs tors. theta energy: -108.812 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1202.785588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.785588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.667080 (E_RNA) where: Base-Base interactions energy: -844.634 where: short stacking energy: -333.336 Base-Backbone interact. energy: -1.941 local terms energy: -362.092720 where: bonds (distance) C4'-P energy: -72.747 bonds (distance) P-C4' energy: -66.179 flat angles C4'-P-C4' energy: -80.206 flat angles P-C4'-P energy: -50.583 tors. eta vs tors. theta energy: -92.378 Dist. restrs. and SS energy: 5.881 (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: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1127.825108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.825108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.793744 (E_RNA) where: Base-Base interactions energy: -807.770 where: short stacking energy: -327.085 Base-Backbone interact. energy: 1.871 local terms energy: -333.894559 where: bonds (distance) C4'-P energy: -57.750 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -49.422 tors. eta vs tors. theta energy: -94.882 Dist. restrs. and SS energy: 11.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1078.357827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.357827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.592942 (E_RNA) where: Base-Base interactions energy: -758.527 where: short stacking energy: -295.797 Base-Backbone interact. energy: -0.955 local terms energy: -331.110674 where: bonds (distance) C4'-P energy: -70.043 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -69.636 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -88.203 Dist. restrs. and SS energy: 12.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1050.686844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.686844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.062110 (E_RNA) where: Base-Base interactions energy: -775.855 where: short stacking energy: -300.216 Base-Backbone interact. energy: 5.740 local terms energy: -287.947555 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -58.732 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -77.549 Dist. restrs. and SS energy: 7.375 (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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1476.702022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.702022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.617786 (E_RNA) where: Base-Base interactions energy: -1039.659 where: short stacking energy: -437.945 Base-Backbone interact. energy: 0.050 local terms energy: -439.009039 where: bonds (distance) C4'-P energy: -79.786 bonds (distance) P-C4' energy: -78.472 flat angles C4'-P-C4' energy: -94.422 flat angles P-C4'-P energy: -61.238 tors. eta vs tors. theta energy: -125.091 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: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1441.612287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.612287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.650960 (E_RNA) where: Base-Base interactions energy: -1022.804 where: short stacking energy: -418.536 Base-Backbone interact. energy: 3.396 local terms energy: -425.242927 where: bonds (distance) C4'-P energy: -79.512 bonds (distance) P-C4' energy: -67.736 flat angles C4'-P-C4' energy: -89.402 flat angles P-C4'-P energy: -66.397 tors. eta vs tors. theta energy: -122.196 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: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1386.855157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.855157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.538764 (E_RNA) where: Base-Base interactions energy: -987.008 where: short stacking energy: -374.106 Base-Backbone interact. energy: 1.723 local terms energy: -403.254452 where: bonds (distance) C4'-P energy: -78.338 bonds (distance) P-C4' energy: -72.393 flat angles C4'-P-C4' energy: -84.704 flat angles P-C4'-P energy: -60.550 tors. eta vs tors. theta energy: -107.269 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: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1329.357688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.357688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.485714 (E_RNA) where: Base-Base interactions energy: -932.094 where: short stacking energy: -365.551 Base-Backbone interact. energy: 4.048 local terms energy: -404.440024 where: bonds (distance) C4'-P energy: -80.831 bonds (distance) P-C4' energy: -76.431 flat angles C4'-P-C4' energy: -81.459 flat angles P-C4'-P energy: -58.066 tors. eta vs tors. theta energy: -107.653 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1308.588197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.588197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.195469 (E_RNA) where: Base-Base interactions energy: -951.419 where: short stacking energy: -376.483 Base-Backbone interact. energy: 1.456 local terms energy: -366.232039 where: bonds (distance) C4'-P energy: -67.536 bonds (distance) P-C4' energy: -63.727 flat angles C4'-P-C4' energy: -82.107 flat angles P-C4'-P energy: -54.503 tors. eta vs tors. theta energy: -98.359 Dist. restrs. and SS energy: 7.607 (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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1299.712777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.712777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.047553 (E_RNA) where: Base-Base interactions energy: -922.065 where: short stacking energy: -381.707 Base-Backbone interact. energy: 0.091 local terms energy: -386.074339 where: bonds (distance) C4'-P energy: -74.243 bonds (distance) P-C4' energy: -65.617 flat angles C4'-P-C4' energy: -84.101 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -109.878 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1246.590245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.590245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.568060 (E_RNA) where: Base-Base interactions energy: -873.126 where: short stacking energy: -355.772 Base-Backbone interact. energy: 0.971 local terms energy: -380.413307 where: bonds (distance) C4'-P energy: -74.367 bonds (distance) P-C4' energy: -73.992 flat angles C4'-P-C4' energy: -78.589 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -102.995 Dist. restrs. and SS energy: 5.978 (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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1133.186584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.186584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.121795 (E_RNA) where: Base-Base interactions energy: -790.192 where: short stacking energy: -311.387 Base-Backbone interact. energy: -0.081 local terms energy: -355.849288 where: bonds (distance) C4'-P energy: -76.563 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -78.169 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -86.956 Dist. restrs. and SS energy: 12.935 (S_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: 70 Temperature: 1.300000 Total energy: -1048.602640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.602640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.827124 (E_RNA) where: Base-Base interactions energy: -744.527 where: short stacking energy: -307.136 Base-Backbone interact. energy: 5.207 local terms energy: -328.507161 where: bonds (distance) C4'-P energy: -62.522 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -76.256 flat angles P-C4'-P energy: -47.289 tors. eta vs tors. theta energy: -83.313 Dist. restrs. and SS energy: 19.224 (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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1030.369380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.369380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.755952 (E_RNA) where: Base-Base interactions energy: -745.830 where: short stacking energy: -305.768 Base-Backbone interact. energy: -1.912 local terms energy: -300.014244 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -52.624 tors. eta vs tors. theta energy: -75.373 Dist. restrs. and SS energy: 17.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1489.262132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.262132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.061624 (E_RNA) where: Base-Base interactions energy: -1044.973 where: short stacking energy: -427.101 Base-Backbone interact. energy: -0.811 local terms energy: -445.278069 where: bonds (distance) C4'-P energy: -85.032 bonds (distance) P-C4' energy: -86.215 flat angles C4'-P-C4' energy: -87.592 flat angles P-C4'-P energy: -57.698 tors. eta vs tors. theta energy: -128.742 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: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1469.830602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.830602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.450857 (E_RNA) where: Base-Base interactions energy: -1026.897 where: short stacking energy: -423.096 Base-Backbone interact. energy: 1.318 local terms energy: -446.871509 where: bonds (distance) C4'-P energy: -71.899 bonds (distance) P-C4' energy: -86.049 flat angles C4'-P-C4' energy: -91.928 flat angles P-C4'-P energy: -68.231 tors. eta vs tors. theta energy: -128.765 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1391.670594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.670594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.388766 (E_RNA) where: Base-Base interactions energy: -979.394 where: short stacking energy: -392.602 Base-Backbone interact. energy: -1.604 local terms energy: -415.390309 where: bonds (distance) C4'-P energy: -69.496 bonds (distance) P-C4' energy: -81.917 flat angles C4'-P-C4' energy: -81.902 flat angles P-C4'-P energy: -66.895 tors. eta vs tors. theta energy: -115.180 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: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1335.385540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.385540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.032310 (E_RNA) where: Base-Base interactions energy: -953.148 where: short stacking energy: -395.746 Base-Backbone interact. energy: 2.470 local terms energy: -391.354910 where: bonds (distance) C4'-P energy: -75.787 bonds (distance) P-C4' energy: -75.033 flat angles C4'-P-C4' energy: -75.632 flat angles P-C4'-P energy: -54.123 tors. eta vs tors. theta energy: -110.780 Dist. restrs. and SS energy: 6.647 (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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1301.779940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.779940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.524358 (E_RNA) where: Base-Base interactions energy: -926.481 where: short stacking energy: -383.297 Base-Backbone interact. energy: 6.378 local terms energy: -385.421412 where: bonds (distance) C4'-P energy: -65.881 bonds (distance) P-C4' energy: -72.521 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -54.234 tors. eta vs tors. theta energy: -111.691 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1289.633016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.633016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.908251 (E_RNA) where: Base-Base interactions energy: -934.062 where: short stacking energy: -385.726 Base-Backbone interact. energy: 0.175 local terms energy: -362.021555 where: bonds (distance) C4'-P energy: -70.266 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -87.399 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -104.817 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1267.585893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.585893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.686960 (E_RNA) where: Base-Base interactions energy: -911.573 where: short stacking energy: -356.022 Base-Backbone interact. energy: 9.048 local terms energy: -371.161575 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -70.125 flat angles C4'-P-C4' energy: -83.785 flat angles P-C4'-P energy: -55.855 tors. eta vs tors. theta energy: -101.831 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1107.677841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.677841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.093237 (E_RNA) where: Base-Base interactions energy: -784.360 where: short stacking energy: -327.983 Base-Backbone interact. energy: -1.286 local terms energy: -332.446718 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -92.436 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: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1100.433598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.433598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.789731 (E_RNA) where: Base-Base interactions energy: -776.730 where: short stacking energy: -304.444 Base-Backbone interact. energy: -2.148 local terms energy: -331.911021 where: bonds (distance) C4'-P energy: -63.313 bonds (distance) P-C4' energy: -66.238 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -87.763 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1096.403055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.403055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.740012 (E_RNA) where: Base-Base interactions energy: -786.464 where: short stacking energy: -315.660 Base-Backbone interact. energy: 1.414 local terms energy: -323.689854 where: bonds (distance) C4'-P energy: -62.849 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -67.959 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -92.914 Dist. restrs. and SS energy: 12.337 (S_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: 72 Temperature: 0.900000 Total energy: -1465.452678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.452678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.277591 (E_RNA) where: Base-Base interactions energy: -1032.984 where: short stacking energy: -426.580 Base-Backbone interact. energy: 3.548 local terms energy: -437.841522 where: bonds (distance) C4'-P energy: -83.554 bonds (distance) P-C4' energy: -72.532 flat angles C4'-P-C4' energy: -95.945 flat angles P-C4'-P energy: -68.693 tors. eta vs tors. theta energy: -117.118 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1437.565917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.565917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.884307 (E_RNA) where: Base-Base interactions energy: -1020.808 where: short stacking energy: -426.435 Base-Backbone interact. energy: 3.936 local terms energy: -424.012251 where: bonds (distance) C4'-P energy: -73.793 bonds (distance) P-C4' energy: -75.804 flat angles C4'-P-C4' energy: -87.023 flat angles P-C4'-P energy: -61.463 tors. eta vs tors. theta energy: -125.929 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1385.091298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.091298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.982007 (E_RNA) where: Base-Base interactions energy: -981.933 where: short stacking energy: -389.921 Base-Backbone interact. energy: -3.105 local terms energy: -403.943618 where: bonds (distance) C4'-P energy: -75.322 bonds (distance) P-C4' energy: -68.182 flat angles C4'-P-C4' energy: -86.492 flat angles P-C4'-P energy: -58.070 tors. eta vs tors. theta energy: -115.878 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1336.624151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.624151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.004885 (E_RNA) where: Base-Base interactions energy: -929.243 where: short stacking energy: -371.853 Base-Backbone interact. energy: -2.436 local terms energy: -415.325140 where: bonds (distance) C4'-P energy: -76.814 bonds (distance) P-C4' energy: -83.399 flat angles C4'-P-C4' energy: -87.621 flat angles P-C4'-P energy: -56.668 tors. eta vs tors. theta energy: -110.823 Dist. restrs. and SS energy: 10.381 (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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1280.605762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.605762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.590971 (E_RNA) where: Base-Base interactions energy: -917.754 where: short stacking energy: -384.267 Base-Backbone interact. energy: 4.667 local terms energy: -375.503875 where: bonds (distance) C4'-P energy: -75.900 bonds (distance) P-C4' energy: -68.200 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -104.907 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1331.647597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.647597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.844811 (E_RNA) where: Base-Base interactions energy: -950.697 where: short stacking energy: -396.083 Base-Backbone interact. energy: 1.378 local terms energy: -393.525389 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -86.629 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -111.106 Dist. restrs. and SS energy: 11.197 (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: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1230.053490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.053490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.426723 (E_RNA) where: Base-Base interactions energy: -861.795 where: short stacking energy: -342.682 Base-Backbone interact. energy: -3.430 local terms energy: -372.201577 where: bonds (distance) C4'-P energy: -61.850 bonds (distance) P-C4' energy: -80.289 flat angles C4'-P-C4' energy: -75.911 flat angles P-C4'-P energy: -56.409 tors. eta vs tors. theta energy: -97.743 Dist. restrs. and SS energy: 7.373 (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: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1131.347275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.347275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.799815 (E_RNA) where: Base-Base interactions energy: -797.998 where: short stacking energy: -314.801 Base-Backbone interact. energy: -0.375 local terms energy: -344.426512 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -71.443 flat angles C4'-P-C4' energy: -80.708 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -78.010 Dist. restrs. and SS energy: 11.453 (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: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1064.654572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.654572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.756552 (E_RNA) where: Base-Base interactions energy: -758.039 where: short stacking energy: -288.965 Base-Backbone interact. energy: -1.284 local terms energy: -312.433932 where: bonds (distance) C4'-P energy: -66.898 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -53.583 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1120.603568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.603568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.305358 (E_RNA) where: Base-Base interactions energy: -833.790 where: short stacking energy: -330.507 Base-Backbone interact. energy: 6.157 local terms energy: -302.673074 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -95.551 Dist. restrs. and SS energy: 9.702 (S_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: 73 Temperature: 0.900000 Total energy: -1477.260414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.260414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.841879 (E_RNA) where: Base-Base interactions energy: -1048.733 where: short stacking energy: -450.149 Base-Backbone interact. energy: 1.632 local terms energy: -432.740889 where: bonds (distance) C4'-P energy: -77.280 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -89.462 flat angles P-C4'-P energy: -59.102 tors. eta vs tors. theta energy: -127.192 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1442.868380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.868380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.389057 (E_RNA) where: Base-Base interactions energy: -1004.937 where: short stacking energy: -413.102 Base-Backbone interact. energy: -1.865 local terms energy: -438.587117 where: bonds (distance) C4'-P energy: -76.676 bonds (distance) P-C4' energy: -72.812 flat angles C4'-P-C4' energy: -92.547 flat angles P-C4'-P energy: -69.056 tors. eta vs tors. theta energy: -127.496 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: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1381.741531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.741531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.710311 (E_RNA) where: Base-Base interactions energy: -988.891 where: short stacking energy: -397.232 Base-Backbone interact. energy: 2.761 local terms energy: -399.581122 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -83.922 flat angles C4'-P-C4' energy: -83.281 flat angles P-C4'-P energy: -53.139 tors. eta vs tors. theta energy: -116.772 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1347.157534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.157534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.605967 (E_RNA) where: Base-Base interactions energy: -970.065 where: short stacking energy: -399.141 Base-Backbone interact. energy: -3.278 local terms energy: -384.263403 where: bonds (distance) C4'-P energy: -66.393 bonds (distance) P-C4' energy: -67.538 flat angles C4'-P-C4' energy: -83.967 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -111.400 Dist. restrs. and SS energy: 10.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1327.376931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.376931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.158378 (E_RNA) where: Base-Base interactions energy: -935.936 where: short stacking energy: -361.179 Base-Backbone interact. energy: -1.983 local terms energy: -395.239182 where: bonds (distance) C4'-P energy: -73.459 bonds (distance) P-C4' energy: -71.672 flat angles C4'-P-C4' energy: -79.335 flat angles P-C4'-P energy: -58.688 tors. eta vs tors. theta energy: -112.085 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: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1297.597094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.597094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.788662 (E_RNA) where: Base-Base interactions energy: -936.166 where: short stacking energy: -376.398 Base-Backbone interact. energy: -3.189 local terms energy: -360.433461 where: bonds (distance) C4'-P energy: -64.792 bonds (distance) P-C4' energy: -69.022 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -109.264 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1243.738885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.738885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.140586 (E_RNA) where: Base-Base interactions energy: -894.804 where: short stacking energy: -371.928 Base-Backbone interact. energy: 0.903 local terms energy: -362.240227 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -68.326 flat angles P-C4'-P energy: -62.118 tors. eta vs tors. theta energy: -105.679 Dist. restrs. and SS energy: 12.402 (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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1116.921452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.921452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.028824 (E_RNA) where: Base-Base interactions energy: -810.128 where: short stacking energy: -328.839 Base-Backbone interact. energy: 2.398 local terms energy: -321.299137 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -89.723 Dist. restrs. and SS energy: 12.107 (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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1059.414924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.414924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.100112 (E_RNA) where: Base-Base interactions energy: -764.494 where: short stacking energy: -286.817 Base-Backbone interact. energy: 1.386 local terms energy: -303.991758 where: bonds (distance) C4'-P energy: -67.299 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -69.380 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -78.966 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1063.998281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.998281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.091516 (E_RNA) where: Base-Base interactions energy: -794.762 where: short stacking energy: -306.862 Base-Backbone interact. energy: 4.382 local terms energy: -285.711797 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -59.459 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: 12.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1484.897997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.897997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.209216 (E_RNA) where: Base-Base interactions energy: -1044.560 where: short stacking energy: -443.343 Base-Backbone interact. energy: -0.023 local terms energy: -442.625792 where: bonds (distance) C4'-P energy: -81.873 bonds (distance) P-C4' energy: -77.507 flat angles C4'-P-C4' energy: -90.041 flat angles P-C4'-P energy: -61.489 tors. eta vs tors. theta energy: -131.715 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: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1451.766786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.766786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.842657 (E_RNA) where: Base-Base interactions energy: -1038.032 where: short stacking energy: -440.386 Base-Backbone interact. energy: -1.727 local terms energy: -414.083421 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -80.116 flat angles C4'-P-C4' energy: -84.908 flat angles P-C4'-P energy: -58.285 tors. eta vs tors. theta energy: -120.084 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1373.367151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.367151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.910614 (E_RNA) where: Base-Base interactions energy: -957.295 where: short stacking energy: -387.056 Base-Backbone interact. energy: -1.892 local terms energy: -418.723809 where: bonds (distance) C4'-P energy: -75.502 bonds (distance) P-C4' energy: -82.835 flat angles C4'-P-C4' energy: -77.283 flat angles P-C4'-P energy: -61.074 tors. eta vs tors. theta energy: -122.030 Dist. restrs. and SS energy: 4.543 (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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1306.797599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.797599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.949815 (E_RNA) where: Base-Base interactions energy: -923.792 where: short stacking energy: -380.658 Base-Backbone interact. energy: -1.702 local terms energy: -387.455699 where: bonds (distance) C4'-P energy: -75.622 bonds (distance) P-C4' energy: -79.821 flat angles C4'-P-C4' energy: -81.492 flat angles P-C4'-P energy: -52.370 tors. eta vs tors. theta energy: -98.151 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1299.035790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.035790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.142956 (E_RNA) where: Base-Base interactions energy: -925.698 where: short stacking energy: -365.028 Base-Backbone interact. energy: -2.281 local terms energy: -376.164229 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -69.366 flat angles C4'-P-C4' energy: -79.168 flat angles P-C4'-P energy: -57.759 tors. eta vs tors. theta energy: -104.864 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: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1267.837302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.837302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.881601 (E_RNA) where: Base-Base interactions energy: -906.334 where: short stacking energy: -366.055 Base-Backbone interact. energy: 1.398 local terms energy: -369.945952 where: bonds (distance) C4'-P energy: -60.895 bonds (distance) P-C4' energy: -72.121 flat angles C4'-P-C4' energy: -82.729 flat angles P-C4'-P energy: -49.701 tors. eta vs tors. theta energy: -104.500 Dist. restrs. and SS energy: 7.044 (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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1218.448879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.448879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.530190 (E_RNA) where: Base-Base interactions energy: -885.782 where: short stacking energy: -363.648 Base-Backbone interact. energy: -1.810 local terms energy: -337.938455 where: bonds (distance) C4'-P energy: -60.050 bonds (distance) P-C4' energy: -66.593 flat angles C4'-P-C4' energy: -71.805 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -94.408 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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1182.966178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.966178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.989337 (E_RNA) where: Base-Base interactions energy: -838.584 where: short stacking energy: -340.903 Base-Backbone interact. energy: -1.640 local terms energy: -348.765147 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -70.534 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -94.220 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: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1085.857229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.857229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.664401 (E_RNA) where: Base-Base interactions energy: -788.647 where: short stacking energy: -318.117 Base-Backbone interact. energy: -0.510 local terms energy: -308.507491 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -77.564 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -83.426 Dist. restrs. and SS energy: 11.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1071.008869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.008869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.817310 (E_RNA) where: Base-Base interactions energy: -787.896 where: short stacking energy: -309.749 Base-Backbone interact. energy: -5.422 local terms energy: -286.498756 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -73.913 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1455.710186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.710186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.532652 (E_RNA) where: Base-Base interactions energy: -1029.264 where: short stacking energy: -430.910 Base-Backbone interact. energy: 4.852 local terms energy: -435.120834 where: bonds (distance) C4'-P energy: -73.064 bonds (distance) P-C4' energy: -80.616 flat angles C4'-P-C4' energy: -87.436 flat angles P-C4'-P energy: -67.068 tors. eta vs tors. theta energy: -126.937 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1432.343182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.343182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.375347 (E_RNA) where: Base-Base interactions energy: -1008.267 where: short stacking energy: -416.716 Base-Backbone interact. energy: -1.795 local terms energy: -424.314279 where: bonds (distance) C4'-P energy: -73.720 bonds (distance) P-C4' energy: -75.910 flat angles C4'-P-C4' energy: -88.100 flat angles P-C4'-P energy: -59.752 tors. eta vs tors. theta energy: -126.832 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1384.396337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.396337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.054900 (E_RNA) where: Base-Base interactions energy: -969.477 where: short stacking energy: -402.736 Base-Backbone interact. energy: 2.881 local terms energy: -419.459005 where: bonds (distance) C4'-P energy: -82.694 bonds (distance) P-C4' energy: -74.535 flat angles C4'-P-C4' energy: -87.183 flat angles P-C4'-P energy: -60.351 tors. eta vs tors. theta energy: -114.697 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: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1352.846897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.846897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.893586 (E_RNA) where: Base-Base interactions energy: -960.198 where: short stacking energy: -384.901 Base-Backbone interact. energy: -1.893 local terms energy: -398.802840 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -89.988 flat angles P-C4'-P energy: -55.093 tors. eta vs tors. theta energy: -113.879 Dist. restrs. and SS energy: 8.047 (S_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: 75 Temperature: 1.100000 Total energy: -1300.761042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.761042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.786767 (E_RNA) where: Base-Base interactions energy: -906.768 where: short stacking energy: -366.410 Base-Backbone interact. energy: -1.946 local terms energy: -400.073246 where: bonds (distance) C4'-P energy: -76.036 bonds (distance) P-C4' energy: -73.172 flat angles C4'-P-C4' energy: -82.762 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -114.256 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1293.163759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.163759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.136589 (E_RNA) where: Base-Base interactions energy: -934.223 where: short stacking energy: -381.640 Base-Backbone interact. energy: 0.666 local terms energy: -364.580129 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -66.194 flat angles C4'-P-C4' energy: -79.926 flat angles P-C4'-P energy: -52.172 tors. eta vs tors. theta energy: -103.868 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1232.217280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.217280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.681904 (E_RNA) where: Base-Base interactions energy: -865.358 where: short stacking energy: -359.876 Base-Backbone interact. energy: 0.518 local terms energy: -370.842648 where: bonds (distance) C4'-P energy: -73.784 bonds (distance) P-C4' energy: -70.431 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -103.805 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1136.746695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.746695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.408583 (E_RNA) where: Base-Base interactions energy: -812.703 where: short stacking energy: -329.615 Base-Backbone interact. energy: -1.367 local terms energy: -329.338704 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -71.633 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -89.273 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1074.265905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.265905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.390264 (E_RNA) where: Base-Base interactions energy: -793.164 where: short stacking energy: -306.922 Base-Backbone interact. energy: 5.207 local terms energy: -294.432776 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -68.944 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -90.055 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1054.172325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.172325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.975583 (E_RNA) where: Base-Base interactions energy: -757.934 where: short stacking energy: -290.820 Base-Backbone interact. energy: -0.815 local terms energy: -302.226789 where: bonds (distance) C4'-P energy: -66.512 bonds (distance) P-C4' energy: -69.292 flat angles C4'-P-C4' energy: -63.868 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -63.230 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: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1474.961411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.961411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.669833 (E_RNA) where: Base-Base interactions energy: -1041.812 where: short stacking energy: -420.046 Base-Backbone interact. energy: -3.499 local terms energy: -431.359389 where: bonds (distance) C4'-P energy: -85.120 bonds (distance) P-C4' energy: -75.791 flat angles C4'-P-C4' energy: -87.798 flat angles P-C4'-P energy: -55.052 tors. eta vs tors. theta energy: -127.600 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1446.086372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.086372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.054866 (E_RNA) where: Base-Base interactions energy: -1024.819 where: short stacking energy: -423.220 Base-Backbone interact. energy: 3.343 local terms energy: -427.579038 where: bonds (distance) C4'-P energy: -67.185 bonds (distance) P-C4' energy: -73.520 flat angles C4'-P-C4' energy: -92.219 flat angles P-C4'-P energy: -66.412 tors. eta vs tors. theta energy: -128.244 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1397.952754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.952754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.126585 (E_RNA) where: Base-Base interactions energy: -998.311 where: short stacking energy: -419.060 Base-Backbone interact. energy: -2.174 local terms energy: -406.641241 where: bonds (distance) C4'-P energy: -78.925 bonds (distance) P-C4' energy: -74.494 flat angles C4'-P-C4' energy: -83.566 flat angles P-C4'-P energy: -59.384 tors. eta vs tors. theta energy: -110.273 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1357.077439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.077439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.602192 (E_RNA) where: Base-Base interactions energy: -961.013 where: short stacking energy: -399.533 Base-Backbone interact. energy: 1.415 local terms energy: -403.004391 where: bonds (distance) C4'-P energy: -73.807 bonds (distance) P-C4' energy: -67.533 flat angles C4'-P-C4' energy: -84.617 flat angles P-C4'-P energy: -58.261 tors. eta vs tors. theta energy: -118.786 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: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1308.867697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.867697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.513960 (E_RNA) where: Base-Base interactions energy: -932.506 where: short stacking energy: -403.198 Base-Backbone interact. energy: -1.071 local terms energy: -380.937848 where: bonds (distance) C4'-P energy: -67.419 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -84.001 flat angles P-C4'-P energy: -55.216 tors. eta vs tors. theta energy: -111.315 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1249.387097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.387097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.750052 (E_RNA) where: Base-Base interactions energy: -897.935 where: short stacking energy: -350.645 Base-Backbone interact. energy: 0.543 local terms energy: -355.357865 where: bonds (distance) C4'-P energy: -73.627 bonds (distance) P-C4' energy: -65.339 flat angles C4'-P-C4' energy: -74.884 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -94.947 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: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1279.308442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.308442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.083526 (E_RNA) where: Base-Base interactions energy: -918.615 where: short stacking energy: -368.974 Base-Backbone interact. energy: -2.735 local terms energy: -360.734134 where: bonds (distance) C4'-P energy: -64.457 bonds (distance) P-C4' energy: -67.819 flat angles C4'-P-C4' energy: -74.374 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -107.858 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: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1141.772044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.772044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.999264 (E_RNA) where: Base-Base interactions energy: -830.714 where: short stacking energy: -339.674 Base-Backbone interact. energy: 4.376 local terms energy: -322.660727 where: bonds (distance) C4'-P energy: -72.178 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -65.984 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -78.823 Dist. restrs. and SS energy: 7.227 (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: 76 Temperature: 1.300000 Total energy: -1106.745654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.745654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.945297 (E_RNA) where: Base-Base interactions energy: -805.618 where: short stacking energy: -311.979 Base-Backbone interact. energy: -0.430 local terms energy: -316.896983 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -73.257 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -81.560 Dist. restrs. and SS energy: 16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1056.981522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.981522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.171211 (E_RNA) where: Base-Base interactions energy: -757.701 where: short stacking energy: -302.837 Base-Backbone interact. energy: -0.716 local terms energy: -305.753978 where: bonds (distance) C4'-P energy: -57.099 bonds (distance) P-C4' energy: -70.261 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -80.239 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1470.118107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.118107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.400808 (E_RNA) where: Base-Base interactions energy: -1033.867 where: short stacking energy: -438.087 Base-Backbone interact. energy: -0.158 local terms energy: -437.375991 where: bonds (distance) C4'-P energy: -74.624 bonds (distance) P-C4' energy: -76.552 flat angles C4'-P-C4' energy: -90.626 flat angles P-C4'-P energy: -70.256 tors. eta vs tors. theta energy: -125.318 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: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1417.713645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.713645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.673618 (E_RNA) where: Base-Base interactions energy: -998.550 where: short stacking energy: -408.577 Base-Backbone interact. energy: -3.304 local terms energy: -421.819581 where: bonds (distance) C4'-P energy: -79.090 bonds (distance) P-C4' energy: -81.012 flat angles C4'-P-C4' energy: -87.224 flat angles P-C4'-P energy: -56.608 tors. eta vs tors. theta energy: -117.886 Dist. restrs. and SS energy: 5.960 (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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1370.953053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.953053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.631608 (E_RNA) where: Base-Base interactions energy: -983.926 where: short stacking energy: -410.644 Base-Backbone interact. energy: 1.550 local terms energy: -394.255843 where: bonds (distance) C4'-P energy: -80.753 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -88.133 flat angles P-C4'-P energy: -54.262 tors. eta vs tors. theta energy: -113.037 Dist. restrs. and SS energy: 5.679 (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: 77 Temperature: 1.050000 Total energy: -1366.329041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.329041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.093999 (E_RNA) where: Base-Base interactions energy: -970.403 where: short stacking energy: -398.244 Base-Backbone interact. energy: -1.162 local terms energy: -398.528305 where: bonds (distance) C4'-P energy: -68.137 bonds (distance) P-C4' energy: -76.752 flat angles C4'-P-C4' energy: -85.284 flat angles P-C4'-P energy: -57.345 tors. eta vs tors. theta energy: -111.012 Dist. restrs. and SS energy: 3.765 (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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1323.576464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.576464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.953021 (E_RNA) where: Base-Base interactions energy: -923.785 where: short stacking energy: -383.561 Base-Backbone interact. energy: -1.721 local terms energy: -408.446866 where: bonds (distance) C4'-P energy: -71.918 bonds (distance) P-C4' energy: -74.674 flat angles C4'-P-C4' energy: -83.958 flat angles P-C4'-P energy: -56.478 tors. eta vs tors. theta energy: -121.419 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1272.475783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.475783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.942054 (E_RNA) where: Base-Base interactions energy: -905.569 where: short stacking energy: -359.062 Base-Backbone interact. energy: 0.916 local terms energy: -375.289242 where: bonds (distance) C4'-P energy: -58.498 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -81.453 flat angles P-C4'-P energy: -56.487 tors. eta vs tors. theta energy: -113.205 Dist. restrs. and SS energy: 7.466 (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: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1226.661218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.661218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.503598 (E_RNA) where: Base-Base interactions energy: -871.308 where: short stacking energy: -354.846 Base-Backbone interact. energy: -1.963 local terms energy: -358.233116 where: bonds (distance) C4'-P energy: -62.750 bonds (distance) P-C4' energy: -68.905 flat angles C4'-P-C4' energy: -80.860 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -98.112 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: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1160.568355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.568355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.634702 (E_RNA) where: Base-Base interactions energy: -845.416 where: short stacking energy: -346.166 Base-Backbone interact. energy: 2.934 local terms energy: -327.152501 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -64.549 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -52.857 tors. eta vs tors. theta energy: -94.608 Dist. restrs. and SS energy: 9.066 (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: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1178.632031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.632031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.816473 (E_RNA) where: Base-Base interactions energy: -854.700 where: short stacking energy: -352.981 Base-Backbone interact. energy: 7.988 local terms energy: -343.104345 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -49.852 tors. eta vs tors. theta energy: -97.698 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1082.035122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.035122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.145612 (E_RNA) where: Base-Base interactions energy: -794.170 where: short stacking energy: -309.826 Base-Backbone interact. energy: -1.955 local terms energy: -295.019996 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -70.271 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -77.646 Dist. restrs. and SS energy: 9.110 (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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1459.080457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.080457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.801516 (E_RNA) where: Base-Base interactions energy: -1031.901 where: short stacking energy: -435.506 Base-Backbone interact. energy: 1.264 local terms energy: -429.165035 where: bonds (distance) C4'-P energy: -85.641 bonds (distance) P-C4' energy: -74.876 flat angles C4'-P-C4' energy: -83.048 flat angles P-C4'-P energy: -62.782 tors. eta vs tors. theta energy: -122.818 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1430.715187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.715187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.794173 (E_RNA) where: Base-Base interactions energy: -1018.444 where: short stacking energy: -412.168 Base-Backbone interact. energy: 5.757 local terms energy: -421.106697 where: bonds (distance) C4'-P energy: -74.128 bonds (distance) P-C4' energy: -75.604 flat angles C4'-P-C4' energy: -89.924 flat angles P-C4'-P energy: -62.054 tors. eta vs tors. theta energy: -119.397 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1365.720383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.720383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.029809 (E_RNA) where: Base-Base interactions energy: -968.199 where: short stacking energy: -396.824 Base-Backbone interact. energy: -2.298 local terms energy: -396.532725 where: bonds (distance) C4'-P energy: -66.788 bonds (distance) P-C4' energy: -75.926 flat angles C4'-P-C4' energy: -85.022 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -114.347 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1351.091111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.091111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.241041 (E_RNA) where: Base-Base interactions energy: -952.698 where: short stacking energy: -381.828 Base-Backbone interact. energy: -3.282 local terms energy: -403.261204 where: bonds (distance) C4'-P energy: -77.332 bonds (distance) P-C4' energy: -81.297 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -59.984 tors. eta vs tors. theta energy: -109.358 Dist. restrs. and SS energy: 8.150 (S_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: 78 Temperature: 1.100000 Total energy: -1347.679071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.679071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.911150 (E_RNA) where: Base-Base interactions energy: -961.058 where: short stacking energy: -400.845 Base-Backbone interact. energy: -1.529 local terms energy: -393.324160 where: bonds (distance) C4'-P energy: -67.687 bonds (distance) P-C4' energy: -80.502 flat angles C4'-P-C4' energy: -83.050 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -116.580 Dist. restrs. and SS energy: 8.232 (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: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1284.861637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.861637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.295789 (E_RNA) where: Base-Base interactions energy: -915.021 where: short stacking energy: -368.928 Base-Backbone interact. energy: 2.505 local terms energy: -379.778941 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -73.589 flat angles C4'-P-C4' energy: -86.408 flat angles P-C4'-P energy: -54.537 tors. eta vs tors. theta energy: -107.337 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1218.315392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.315392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.375006 (E_RNA) where: Base-Base interactions energy: -865.487 where: short stacking energy: -347.421 Base-Backbone interact. energy: -1.631 local terms energy: -359.256613 where: bonds (distance) C4'-P energy: -73.648 bonds (distance) P-C4' energy: -68.265 flat angles C4'-P-C4' energy: -71.277 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -99.548 Dist. restrs. and SS energy: 8.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1111.924779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.924779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.340416 (E_RNA) where: Base-Base interactions energy: -820.352 where: short stacking energy: -324.114 Base-Backbone interact. energy: 0.001 local terms energy: -303.990101 where: bonds (distance) C4'-P energy: -64.359 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -50.771 tors. eta vs tors. theta energy: -67.062 Dist. restrs. and SS energy: 12.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1182.539853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.539853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.036226 (E_RNA) where: Base-Base interactions energy: -836.821 where: short stacking energy: -338.409 Base-Backbone interact. energy: -0.344 local terms energy: -353.870832 where: bonds (distance) C4'-P energy: -72.388 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -82.705 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -99.842 Dist. restrs. and SS energy: 8.496 (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: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1081.735758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.735758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.070277 (E_RNA) where: Base-Base interactions energy: -769.289 where: short stacking energy: -320.428 Base-Backbone interact. energy: -1.201 local terms energy: -323.580999 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -68.591 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -79.706 Dist. restrs. and SS energy: 12.335 (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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1474.457572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.457572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.934004 (E_RNA) where: Base-Base interactions energy: -1047.421 where: short stacking energy: -443.610 Base-Backbone interact. energy: -1.841 local terms energy: -428.671848 where: bonds (distance) C4'-P energy: -77.903 bonds (distance) P-C4' energy: -76.378 flat angles C4'-P-C4' energy: -86.789 flat angles P-C4'-P energy: -62.133 tors. eta vs tors. theta energy: -125.469 Dist. restrs. and SS energy: 3.476 (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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1402.845547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.845547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.797039 (E_RNA) where: Base-Base interactions energy: -1003.582 where: short stacking energy: -418.571 Base-Backbone interact. energy: 1.529 local terms energy: -402.743935 where: bonds (distance) C4'-P energy: -70.234 bonds (distance) P-C4' energy: -68.568 flat angles C4'-P-C4' energy: -82.135 flat angles P-C4'-P energy: -62.097 tors. eta vs tors. theta energy: -119.710 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: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1428.136909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.136909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.232534 (E_RNA) where: Base-Base interactions energy: -1025.793 where: short stacking energy: -422.457 Base-Backbone interact. energy: 6.883 local terms energy: -412.322604 where: bonds (distance) C4'-P energy: -78.870 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -87.769 flat angles P-C4'-P energy: -61.965 tors. eta vs tors. theta energy: -121.890 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: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1328.605859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.605859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.215915 (E_RNA) where: Base-Base interactions energy: -975.602 where: short stacking energy: -391.111 Base-Backbone interact. energy: 1.108 local terms energy: -361.722666 where: bonds (distance) C4'-P energy: -68.542 bonds (distance) P-C4' energy: -59.603 flat angles C4'-P-C4' energy: -79.939 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -104.823 Dist. restrs. and SS energy: 7.610 (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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1324.198772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.198772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.283617 (E_RNA) where: Base-Base interactions energy: -940.962 where: short stacking energy: -385.597 Base-Backbone interact. energy: -2.428 local terms energy: -384.894200 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -80.270 flat angles P-C4'-P energy: -56.042 tors. eta vs tors. theta energy: -113.812 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1277.579008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.579008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.303925 (E_RNA) where: Base-Base interactions energy: -909.749 where: short stacking energy: -365.466 Base-Backbone interact. energy: -1.762 local terms energy: -368.792892 where: bonds (distance) C4'-P energy: -71.096 bonds (distance) P-C4' energy: -71.364 flat angles C4'-P-C4' energy: -73.877 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -107.390 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1217.710852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.710852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.252758 (E_RNA) where: Base-Base interactions energy: -860.363 where: short stacking energy: -354.635 Base-Backbone interact. energy: -2.041 local terms energy: -363.848182 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -70.948 flat angles C4'-P-C4' energy: -78.391 flat angles P-C4'-P energy: -46.946 tors. eta vs tors. theta energy: -105.965 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1221.577926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.577926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.716623 (E_RNA) where: Base-Base interactions energy: -888.481 where: short stacking energy: -344.890 Base-Backbone interact. energy: -0.533 local terms energy: -338.702459 where: bonds (distance) C4'-P energy: -70.827 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -72.883 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -97.030 Dist. restrs. and SS energy: 6.139 (S_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: 79 Temperature: 1.300000 Total energy: -1125.326183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.326183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.947538 (E_RNA) where: Base-Base interactions energy: -832.123 where: short stacking energy: -327.212 Base-Backbone interact. energy: 1.359 local terms energy: -303.182946 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -70.508 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -90.539 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1083.658381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.658381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.725177 (E_RNA) where: Base-Base interactions energy: -783.704 where: short stacking energy: -313.651 Base-Backbone interact. energy: 3.132 local terms energy: -309.152823 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -68.435 flat angles P-C4'-P energy: -59.581 tors. eta vs tors. theta energy: -83.726 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: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1502.571884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.571884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.518576 (E_RNA) where: Base-Base interactions energy: -1068.057 where: short stacking energy: -433.879 Base-Backbone interact. energy: -2.217 local terms energy: -436.244077 where: bonds (distance) C4'-P energy: -76.009 bonds (distance) P-C4' energy: -89.711 flat angles C4'-P-C4' energy: -90.467 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -124.131 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1414.861500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.861500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.300492 (E_RNA) where: Base-Base interactions energy: -998.386 where: short stacking energy: -423.412 Base-Backbone interact. energy: -0.326 local terms energy: -419.588276 where: bonds (distance) C4'-P energy: -74.391 bonds (distance) P-C4' energy: -80.971 flat angles C4'-P-C4' energy: -83.328 flat angles P-C4'-P energy: -59.355 tors. eta vs tors. theta energy: -121.542 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: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1406.980315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.980315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.224628 (E_RNA) where: Base-Base interactions energy: -996.946 where: short stacking energy: -410.861 Base-Backbone interact. energy: 5.057 local terms energy: -417.336116 where: bonds (distance) C4'-P energy: -73.977 bonds (distance) P-C4' energy: -76.295 flat angles C4'-P-C4' energy: -81.606 flat angles P-C4'-P energy: -62.367 tors. eta vs tors. theta energy: -123.091 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1332.034034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.034034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.803549 (E_RNA) where: Base-Base interactions energy: -953.347 where: short stacking energy: -391.671 Base-Backbone interact. energy: -1.563 local terms energy: -382.893420 where: bonds (distance) C4'-P energy: -68.562 bonds (distance) P-C4' energy: -68.735 flat angles C4'-P-C4' energy: -78.708 flat angles P-C4'-P energy: -60.020 tors. eta vs tors. theta energy: -106.869 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1361.139985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.139985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.656655 (E_RNA) where: Base-Base interactions energy: -959.094 where: short stacking energy: -402.730 Base-Backbone interact. energy: -1.983 local terms energy: -402.580401 where: bonds (distance) C4'-P energy: -67.777 bonds (distance) P-C4' energy: -76.104 flat angles C4'-P-C4' energy: -85.327 flat angles P-C4'-P energy: -60.961 tors. eta vs tors. theta energy: -112.411 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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1296.755653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.755653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.208239 (E_RNA) where: Base-Base interactions energy: -931.747 where: short stacking energy: -377.486 Base-Backbone interact. energy: -1.919 local terms energy: -365.543000 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -67.575 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -112.774 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1252.848632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.848632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.928415 (E_RNA) where: Base-Base interactions energy: -900.193 where: short stacking energy: -345.118 Base-Backbone interact. energy: 2.129 local terms energy: -365.864422 where: bonds (distance) C4'-P energy: -61.597 bonds (distance) P-C4' energy: -72.802 flat angles C4'-P-C4' energy: -80.632 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -112.241 Dist. restrs. and SS energy: 11.080 (S_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: -1204.499327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.499327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.330599 (E_RNA) where: Base-Base interactions energy: -854.118 where: short stacking energy: -339.908 Base-Backbone interact. energy: -1.740 local terms energy: -354.473122 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -78.440 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -93.682 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1123.718971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.718971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.635240 (E_RNA) where: Base-Base interactions energy: -797.234 where: short stacking energy: -312.278 Base-Backbone interact. energy: 0.117 local terms energy: -333.517546 where: bonds (distance) C4'-P energy: -63.941 bonds (distance) P-C4' energy: -73.020 flat angles C4'-P-C4' energy: -64.850 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -92.820 Dist. restrs. and SS energy: 6.916 (S_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: 80 Temperature: 1.350000 Total energy: -1052.090402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.090402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.872398 (E_RNA) where: Base-Base interactions energy: -771.311 where: short stacking energy: -294.424 Base-Backbone interact. energy: 2.751 local terms energy: -292.312687 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -66.333 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -70.342 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: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1471.286938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.286938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.197801 (E_RNA) where: Base-Base interactions energy: -1026.785 where: short stacking energy: -435.130 Base-Backbone interact. energy: -0.832 local terms energy: -445.580155 where: bonds (distance) C4'-P energy: -78.220 bonds (distance) P-C4' energy: -87.812 flat angles C4'-P-C4' energy: -89.483 flat angles P-C4'-P energy: -59.957 tors. eta vs tors. theta energy: -130.108 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: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1423.737705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.737705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.839552 (E_RNA) where: Base-Base interactions energy: -1004.258 where: short stacking energy: -412.300 Base-Backbone interact. energy: 9.579 local terms energy: -433.160925 where: bonds (distance) C4'-P energy: -73.757 bonds (distance) P-C4' energy: -79.923 flat angles C4'-P-C4' energy: -90.523 flat angles P-C4'-P energy: -64.659 tors. eta vs tors. theta energy: -124.298 Dist. restrs. and SS energy: 4.102 (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: 81 Temperature: 1.000000 Total energy: -1386.739040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.739040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.245813 (E_RNA) where: Base-Base interactions energy: -981.448 where: short stacking energy: -400.305 Base-Backbone interact. energy: -0.503 local terms energy: -407.294608 where: bonds (distance) C4'-P energy: -82.158 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -87.223 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -115.587 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1358.746600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.746600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.681247 (E_RNA) where: Base-Base interactions energy: -965.057 where: short stacking energy: -381.070 Base-Backbone interact. energy: 0.505 local terms energy: -397.130112 where: bonds (distance) C4'-P energy: -73.437 bonds (distance) P-C4' energy: -76.218 flat angles C4'-P-C4' energy: -81.369 flat angles P-C4'-P energy: -53.769 tors. eta vs tors. theta energy: -112.336 Dist. restrs. and SS energy: 2.935 (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: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1319.725047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.725047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.311751 (E_RNA) where: Base-Base interactions energy: -943.152 where: short stacking energy: -377.043 Base-Backbone interact. energy: -0.806 local terms energy: -383.353622 where: bonds (distance) C4'-P energy: -69.997 bonds (distance) P-C4' energy: -70.899 flat angles C4'-P-C4' energy: -82.620 flat angles P-C4'-P energy: -56.877 tors. eta vs tors. theta energy: -102.961 Dist. restrs. and SS energy: 7.587 (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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1288.341183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.341183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.642518 (E_RNA) where: Base-Base interactions energy: -931.929 where: short stacking energy: -373.386 Base-Backbone interact. energy: 2.493 local terms energy: -361.206820 where: bonds (distance) C4'-P energy: -64.055 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -83.222 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -106.741 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1278.456214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.456214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.248113 (E_RNA) where: Base-Base interactions energy: -919.543 where: short stacking energy: -381.067 Base-Backbone interact. energy: -1.024 local terms energy: -359.680845 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -64.679 flat angles C4'-P-C4' energy: -78.220 flat angles P-C4'-P energy: -51.390 tors. eta vs tors. theta energy: -112.887 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1194.790854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.790854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.680814 (E_RNA) where: Base-Base interactions energy: -841.837 where: short stacking energy: -335.304 Base-Backbone interact. energy: -1.128 local terms energy: -358.716033 where: bonds (distance) C4'-P energy: -65.163 bonds (distance) P-C4' energy: -66.131 flat angles C4'-P-C4' energy: -80.272 flat angles P-C4'-P energy: -52.672 tors. eta vs tors. theta energy: -94.477 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1112.869411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.869411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.649716 (E_RNA) where: Base-Base interactions energy: -801.569 where: short stacking energy: -314.793 Base-Backbone interact. energy: -1.869 local terms energy: -314.211977 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -88.425 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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1058.086241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.086241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.414631 (E_RNA) where: Base-Base interactions energy: -767.506 where: short stacking energy: -291.225 Base-Backbone interact. energy: -0.280 local terms energy: -300.627852 where: bonds (distance) C4'-P energy: -68.329 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -73.432 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -74.802 Dist. restrs. and SS energy: 10.328 (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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1449.372318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.372318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.383004 (E_RNA) where: Base-Base interactions energy: -1024.181 where: short stacking energy: -433.247 Base-Backbone interact. energy: -2.576 local terms energy: -425.625469 where: bonds (distance) C4'-P energy: -71.810 bonds (distance) P-C4' energy: -79.641 flat angles C4'-P-C4' energy: -94.661 flat angles P-C4'-P energy: -57.658 tors. eta vs tors. theta energy: -121.856 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1422.430828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.430828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.138637 (E_RNA) where: Base-Base interactions energy: -1012.529 where: short stacking energy: -423.062 Base-Backbone interact. energy: 5.216 local terms energy: -419.826228 where: bonds (distance) C4'-P energy: -62.898 bonds (distance) P-C4' energy: -80.842 flat angles C4'-P-C4' energy: -88.527 flat angles P-C4'-P energy: -63.766 tors. eta vs tors. theta energy: -123.792 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: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1400.436782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.436782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.419991 (E_RNA) where: Base-Base interactions energy: -972.086 where: short stacking energy: -404.153 Base-Backbone interact. energy: 0.415 local terms energy: -429.748794 where: bonds (distance) C4'-P energy: -73.835 bonds (distance) P-C4' energy: -78.072 flat angles C4'-P-C4' energy: -95.420 flat angles P-C4'-P energy: -57.275 tors. eta vs tors. theta energy: -125.147 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1364.834495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.834495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.707035 (E_RNA) where: Base-Base interactions energy: -960.609 where: short stacking energy: -399.353 Base-Backbone interact. energy: -1.081 local terms energy: -410.017595 where: bonds (distance) C4'-P energy: -75.457 bonds (distance) P-C4' energy: -77.320 flat angles C4'-P-C4' energy: -83.635 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -121.163 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: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1318.100756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.100756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.141225 (E_RNA) where: Base-Base interactions energy: -950.694 where: short stacking energy: -406.300 Base-Backbone interact. energy: 2.315 local terms energy: -372.762328 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -76.957 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -116.912 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1312.613048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.613048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.420819 (E_RNA) where: Base-Base interactions energy: -949.250 where: short stacking energy: -386.088 Base-Backbone interact. energy: -2.068 local terms energy: -369.102860 where: bonds (distance) C4'-P energy: -65.000 bonds (distance) P-C4' energy: -74.038 flat angles C4'-P-C4' energy: -75.916 flat angles P-C4'-P energy: -49.398 tors. eta vs tors. theta energy: -104.751 Dist. restrs. and SS energy: 7.808 (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: 82 Temperature: 1.200000 Total energy: -1271.552151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.552151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.072757 (E_RNA) where: Base-Base interactions energy: -905.899 where: short stacking energy: -357.657 Base-Backbone interact. energy: -1.386 local terms energy: -365.787787 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -75.158 flat angles C4'-P-C4' energy: -65.206 flat angles P-C4'-P energy: -58.670 tors. eta vs tors. theta energy: -108.234 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: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1205.353319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.353319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.654993 (E_RNA) where: Base-Base interactions energy: -873.233 where: short stacking energy: -335.644 Base-Backbone interact. energy: -0.847 local terms energy: -339.575010 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -72.744 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -102.538 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: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1109.319684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.319684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.167037 (E_RNA) where: Base-Base interactions energy: -780.973 where: short stacking energy: -314.716 Base-Backbone interact. energy: -3.037 local terms energy: -334.157770 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -77.328 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -93.761 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1045.709854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.709854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.460141 (E_RNA) where: Base-Base interactions energy: -763.811 where: short stacking energy: -296.513 Base-Backbone interact. energy: 4.279 local terms energy: -298.928858 where: bonds (distance) C4'-P energy: -64.353 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -76.681 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: 12.750 (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: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1460.344078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.344078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.564613 (E_RNA) where: Base-Base interactions energy: -1009.803 where: short stacking energy: -411.175 Base-Backbone interact. energy: -3.255 local terms energy: -450.507060 where: bonds (distance) C4'-P energy: -81.732 bonds (distance) P-C4' energy: -87.028 flat angles C4'-P-C4' energy: -92.370 flat angles P-C4'-P energy: -70.536 tors. eta vs tors. theta energy: -118.842 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1442.817485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.817485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.928660 (E_RNA) where: Base-Base interactions energy: -1007.257 where: short stacking energy: -429.193 Base-Backbone interact. energy: -0.334 local terms energy: -436.338332 where: bonds (distance) C4'-P energy: -83.233 bonds (distance) P-C4' energy: -75.567 flat angles C4'-P-C4' energy: -90.366 flat angles P-C4'-P energy: -64.523 tors. eta vs tors. theta energy: -122.649 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1398.911246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.911246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.658785 (E_RNA) where: Base-Base interactions energy: -1000.442 where: short stacking energy: -414.248 Base-Backbone interact. energy: 4.561 local terms energy: -408.777801 where: bonds (distance) C4'-P energy: -73.106 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -85.370 flat angles P-C4'-P energy: -57.359 tors. eta vs tors. theta energy: -127.640 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1364.077620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.077620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.629043 (E_RNA) where: Base-Base interactions energy: -956.349 where: short stacking energy: -389.240 Base-Backbone interact. energy: -1.028 local terms energy: -415.251739 where: bonds (distance) C4'-P energy: -74.163 bonds (distance) P-C4' energy: -80.498 flat angles C4'-P-C4' energy: -79.049 flat angles P-C4'-P energy: -61.394 tors. eta vs tors. theta energy: -120.148 Dist. restrs. and SS energy: 8.551 (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: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1307.809330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.809330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.557341 (E_RNA) where: Base-Base interactions energy: -943.318 where: short stacking energy: -384.762 Base-Backbone interact. energy: 1.187 local terms energy: -372.426077 where: bonds (distance) C4'-P energy: -64.146 bonds (distance) P-C4' energy: -66.573 flat angles C4'-P-C4' energy: -81.832 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -109.117 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1324.149531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.149531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.269124 (E_RNA) where: Base-Base interactions energy: -962.529 where: short stacking energy: -412.041 Base-Backbone interact. energy: -0.067 local terms energy: -363.673290 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -84.373 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -113.364 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1245.411452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.411452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.789942 (E_RNA) where: Base-Base interactions energy: -906.512 where: short stacking energy: -360.306 Base-Backbone interact. energy: -0.792 local terms energy: -344.485983 where: bonds (distance) C4'-P energy: -68.809 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -76.887 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -98.037 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: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1191.200697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.200697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.043065 (E_RNA) where: Base-Base interactions energy: -835.444 where: short stacking energy: -345.080 Base-Backbone interact. energy: -2.595 local terms energy: -362.003981 where: bonds (distance) C4'-P energy: -71.108 bonds (distance) P-C4' energy: -65.447 flat angles C4'-P-C4' energy: -69.295 flat angles P-C4'-P energy: -56.760 tors. eta vs tors. theta energy: -99.394 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1117.646478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.646478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.630554 (E_RNA) where: Base-Base interactions energy: -814.022 where: short stacking energy: -320.900 Base-Backbone interact. energy: 0.726 local terms energy: -312.334787 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -86.850 Dist. restrs. and SS energy: 7.984 (S_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: 83 Temperature: 1.350000 Total energy: -1068.240522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.240522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.651175 (E_RNA) where: Base-Base interactions energy: -748.844 where: short stacking energy: -299.272 Base-Backbone interact. energy: 10.064 local terms energy: -339.870660 where: bonds (distance) C4'-P energy: -62.451 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -78.211 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -82.011 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1467.553790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.553790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.291710 (E_RNA) where: Base-Base interactions energy: -1038.609 where: short stacking energy: -437.120 Base-Backbone interact. energy: -3.778 local terms energy: -425.903995 where: bonds (distance) C4'-P energy: -79.826 bonds (distance) P-C4' energy: -77.860 flat angles C4'-P-C4' energy: -83.672 flat angles P-C4'-P energy: -61.694 tors. eta vs tors. theta energy: -122.852 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: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1443.214734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.214734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.240585 (E_RNA) where: Base-Base interactions energy: -1015.667 where: short stacking energy: -413.639 Base-Backbone interact. energy: -2.084 local terms energy: -427.489539 where: bonds (distance) C4'-P energy: -76.333 bonds (distance) P-C4' energy: -86.952 flat angles C4'-P-C4' energy: -88.160 flat angles P-C4'-P energy: -51.462 tors. eta vs tors. theta energy: -124.583 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1419.373040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.373040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.768926 (E_RNA) where: Base-Base interactions energy: -1015.923 where: short stacking energy: -426.276 Base-Backbone interact. energy: 5.615 local terms energy: -414.460432 where: bonds (distance) C4'-P energy: -69.688 bonds (distance) P-C4' energy: -72.497 flat angles C4'-P-C4' energy: -81.103 flat angles P-C4'-P energy: -61.801 tors. eta vs tors. theta energy: -129.371 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1368.863469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.863469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.239198 (E_RNA) where: Base-Base interactions energy: -962.545 where: short stacking energy: -412.314 Base-Backbone interact. energy: -1.793 local terms energy: -414.901747 where: bonds (distance) C4'-P energy: -74.386 bonds (distance) P-C4' energy: -72.368 flat angles C4'-P-C4' energy: -83.449 flat angles P-C4'-P energy: -56.053 tors. eta vs tors. theta energy: -128.646 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1334.860821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.860821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.102828 (E_RNA) where: Base-Base interactions energy: -957.561 where: short stacking energy: -374.590 Base-Backbone interact. energy: -0.644 local terms energy: -379.898508 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -79.726 flat angles C4'-P-C4' energy: -81.568 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -108.399 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1321.280158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.280158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.887788 (E_RNA) where: Base-Base interactions energy: -938.274 where: short stacking energy: -391.102 Base-Backbone interact. energy: 2.269 local terms energy: -388.883336 where: bonds (distance) C4'-P energy: -75.669 bonds (distance) P-C4' energy: -68.018 flat angles C4'-P-C4' energy: -84.957 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -114.323 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1249.007292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.007292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.533418 (E_RNA) where: Base-Base interactions energy: -921.573 where: short stacking energy: -353.160 Base-Backbone interact. energy: -2.414 local terms energy: -330.546291 where: bonds (distance) C4'-P energy: -68.689 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -68.911 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -94.862 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1185.578025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.578025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.734276 (E_RNA) where: Base-Base interactions energy: -854.043 where: short stacking energy: -336.756 Base-Backbone interact. energy: -0.215 local terms energy: -335.476068 where: bonds (distance) C4'-P energy: -75.951 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -64.736 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -91.462 Dist. restrs. and SS energy: 4.156 (S_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: 84 Temperature: 1.300000 Total energy: -1070.066184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.066184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.960879 (E_RNA) where: Base-Base interactions energy: -755.335 where: short stacking energy: -299.653 Base-Backbone interact. energy: -2.549 local terms energy: -319.076478 where: bonds (distance) C4'-P energy: -66.883 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -90.930 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1067.530035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.530035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.958350 (E_RNA) where: Base-Base interactions energy: -761.453 where: short stacking energy: -286.157 Base-Backbone interact. energy: -1.868 local terms energy: -319.637290 where: bonds (distance) C4'-P energy: -75.583 bonds (distance) P-C4' energy: -79.351 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -72.017 Dist. restrs. and SS energy: 15.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1446.234313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.234313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.831532 (E_RNA) where: Base-Base interactions energy: -1034.714 where: short stacking energy: -444.594 Base-Backbone interact. energy: -2.504 local terms energy: -409.613686 where: bonds (distance) C4'-P energy: -68.260 bonds (distance) P-C4' energy: -68.378 flat angles C4'-P-C4' energy: -91.990 flat angles P-C4'-P energy: -56.604 tors. eta vs tors. theta energy: -124.381 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: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1437.431445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.431445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.752917 (E_RNA) where: Base-Base interactions energy: -1006.647 where: short stacking energy: -424.258 Base-Backbone interact. energy: -0.643 local terms energy: -432.462924 where: bonds (distance) C4'-P energy: -76.100 bonds (distance) P-C4' energy: -82.134 flat angles C4'-P-C4' energy: -84.194 flat angles P-C4'-P energy: -69.184 tors. eta vs tors. theta energy: -120.851 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1417.528301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.528301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.766897 (E_RNA) where: Base-Base interactions energy: -1008.367 where: short stacking energy: -419.391 Base-Backbone interact. energy: 1.114 local terms energy: -413.514134 where: bonds (distance) C4'-P energy: -75.495 bonds (distance) P-C4' energy: -75.205 flat angles C4'-P-C4' energy: -78.442 flat angles P-C4'-P energy: -64.988 tors. eta vs tors. theta energy: -119.384 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1368.648841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.648841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.878240 (E_RNA) where: Base-Base interactions energy: -964.632 where: short stacking energy: -397.724 Base-Backbone interact. energy: -1.371 local terms energy: -409.875080 where: bonds (distance) C4'-P energy: -68.783 bonds (distance) P-C4' energy: -79.175 flat angles C4'-P-C4' energy: -80.414 flat angles P-C4'-P energy: -63.887 tors. eta vs tors. theta energy: -117.616 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1362.761361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.761361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.607453 (E_RNA) where: Base-Base interactions energy: -988.124 where: short stacking energy: -391.684 Base-Backbone interact. energy: -2.052 local terms energy: -374.430976 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -80.827 flat angles P-C4'-P energy: -58.161 tors. eta vs tors. theta energy: -112.458 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1306.070677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.070677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.464497 (E_RNA) where: Base-Base interactions energy: -922.061 where: short stacking energy: -375.115 Base-Backbone interact. energy: -2.903 local terms energy: -383.500904 where: bonds (distance) C4'-P energy: -72.250 bonds (distance) P-C4' energy: -71.291 flat angles C4'-P-C4' energy: -82.689 flat angles P-C4'-P energy: -51.490 tors. eta vs tors. theta energy: -105.781 Dist. restrs. and SS energy: 2.394 (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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1260.469387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.469387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.362934 (E_RNA) where: Base-Base interactions energy: -914.643 where: short stacking energy: -364.273 Base-Backbone interact. energy: 8.162 local terms energy: -356.881571 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -83.724 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -99.111 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1175.577710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.577710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.319255 (E_RNA) where: Base-Base interactions energy: -837.060 where: short stacking energy: -350.082 Base-Backbone interact. energy: 4.229 local terms energy: -349.487693 where: bonds (distance) C4'-P energy: -69.049 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -79.585 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -99.059 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1095.979459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.979459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.233181 (E_RNA) where: Base-Base interactions energy: -781.886 where: short stacking energy: -307.213 Base-Backbone interact. energy: -1.160 local terms energy: -325.187309 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -86.064 Dist. restrs. and SS energy: 12.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1027.232177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.232177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.728363 (E_RNA) where: Base-Base interactions energy: -714.169 where: short stacking energy: -281.737 Base-Backbone interact. energy: -0.795 local terms energy: -322.763536 where: bonds (distance) C4'-P energy: -75.761 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -74.920 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -81.386 Dist. restrs. and SS energy: 10.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1454.389198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.389198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.990535 (E_RNA) where: Base-Base interactions energy: -1027.666 where: short stacking energy: -417.797 Base-Backbone interact. energy: 5.874 local terms energy: -433.198956 where: bonds (distance) C4'-P energy: -83.101 bonds (distance) P-C4' energy: -68.969 flat angles C4'-P-C4' energy: -94.490 flat angles P-C4'-P energy: -63.757 tors. eta vs tors. theta energy: -122.883 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1451.658126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.658126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.503674 (E_RNA) where: Base-Base interactions energy: -1030.537 where: short stacking energy: -429.889 Base-Backbone interact. energy: -1.520 local terms energy: -422.446514 where: bonds (distance) C4'-P energy: -72.039 bonds (distance) P-C4' energy: -70.403 flat angles C4'-P-C4' energy: -89.806 flat angles P-C4'-P energy: -64.595 tors. eta vs tors. theta energy: -125.604 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: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1418.489248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.489248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.311601 (E_RNA) where: Base-Base interactions energy: -1016.770 where: short stacking energy: -435.794 Base-Backbone interact. energy: -1.399 local terms energy: -406.143136 where: bonds (distance) C4'-P energy: -69.579 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -87.981 flat angles P-C4'-P energy: -60.190 tors. eta vs tors. theta energy: -127.561 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1344.698440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.698440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.894298 (E_RNA) where: Base-Base interactions energy: -951.274 where: short stacking energy: -394.440 Base-Backbone interact. energy: 0.722 local terms energy: -404.341456 where: bonds (distance) C4'-P energy: -77.896 bonds (distance) P-C4' energy: -70.395 flat angles C4'-P-C4' energy: -83.040 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -112.246 Dist. restrs. and SS energy: 10.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1350.565877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.565877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.008079 (E_RNA) where: Base-Base interactions energy: -984.573 where: short stacking energy: -399.635 Base-Backbone interact. energy: -0.641 local terms energy: -367.794477 where: bonds (distance) C4'-P energy: -73.789 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -78.986 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -110.383 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1306.393623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.393623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.932355 (E_RNA) where: Base-Base interactions energy: -913.875 where: short stacking energy: -362.392 Base-Backbone interact. energy: -0.158 local terms energy: -393.898967 where: bonds (distance) C4'-P energy: -74.533 bonds (distance) P-C4' energy: -82.190 flat angles C4'-P-C4' energy: -83.936 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -101.187 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1240.569365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.569365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.317862 (E_RNA) where: Base-Base interactions energy: -894.205 where: short stacking energy: -349.189 Base-Backbone interact. energy: 6.378 local terms energy: -355.490957 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -78.255 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -92.933 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: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1164.679528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.679528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.377665 (E_RNA) where: Base-Base interactions energy: -830.715 where: short stacking energy: -330.207 Base-Backbone interact. energy: -1.547 local terms energy: -337.115593 where: bonds (distance) C4'-P energy: -59.304 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -78.922 flat angles P-C4'-P energy: -50.487 tors. eta vs tors. theta energy: -93.441 Dist. restrs. and SS energy: 4.698 (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: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1084.555573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.555573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.613230 (E_RNA) where: Base-Base interactions energy: -774.981 where: short stacking energy: -315.902 Base-Backbone interact. energy: 4.146 local terms energy: -332.778630 where: bonds (distance) C4'-P energy: -73.707 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -70.293 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -79.874 Dist. restrs. and SS energy: 19.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -998.635118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.635118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.353062 (E_RNA) where: Base-Base interactions energy: -710.866 where: short stacking energy: -281.171 Base-Backbone interact. energy: 4.581 local terms energy: -308.067427 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -72.852 Dist. restrs. and SS energy: 15.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1452.732115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.732115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.033089 (E_RNA) where: Base-Base interactions energy: -1026.964 where: short stacking energy: -420.211 Base-Backbone interact. energy: 5.489 local terms energy: -431.558764 where: bonds (distance) C4'-P energy: -80.382 bonds (distance) P-C4' energy: -83.991 flat angles C4'-P-C4' energy: -82.585 flat angles P-C4'-P energy: -56.406 tors. eta vs tors. theta energy: -128.194 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1432.167148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.167148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.888804 (E_RNA) where: Base-Base interactions energy: -1005.602 where: short stacking energy: -424.401 Base-Backbone interact. energy: -1.103 local terms energy: -428.183962 where: bonds (distance) C4'-P energy: -74.162 bonds (distance) P-C4' energy: -75.700 flat angles C4'-P-C4' energy: -88.670 flat angles P-C4'-P energy: -62.485 tors. eta vs tors. theta energy: -127.167 Dist. restrs. and SS energy: 2.722 (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: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1393.716455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.716455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.988281 (E_RNA) where: Base-Base interactions energy: -976.678 where: short stacking energy: -409.312 Base-Backbone interact. energy: 7.316 local terms energy: -428.626657 where: bonds (distance) C4'-P energy: -72.987 bonds (distance) P-C4' energy: -80.082 flat angles C4'-P-C4' energy: -90.155 flat angles P-C4'-P energy: -61.027 tors. eta vs tors. theta energy: -124.376 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: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1370.372855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.372855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.012261 (E_RNA) where: Base-Base interactions energy: -976.118 where: short stacking energy: -398.435 Base-Backbone interact. energy: -1.734 local terms energy: -398.160161 where: bonds (distance) C4'-P energy: -72.254 bonds (distance) P-C4' energy: -63.303 flat angles C4'-P-C4' energy: -88.331 flat angles P-C4'-P energy: -64.112 tors. eta vs tors. theta energy: -110.160 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1305.249462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.249462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.783037 (E_RNA) where: Base-Base interactions energy: -928.921 where: short stacking energy: -381.567 Base-Backbone interact. energy: -2.397 local terms energy: -382.464579 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -76.974 flat angles C4'-P-C4' energy: -77.119 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -116.989 Dist. restrs. and SS energy: 8.534 (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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1290.737262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.737262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.184773 (E_RNA) where: Base-Base interactions energy: -935.155 where: short stacking energy: -375.617 Base-Backbone interact. energy: -3.358 local terms energy: -353.672037 where: bonds (distance) C4'-P energy: -67.804 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -81.287 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -100.284 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: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1216.677006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.677006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.380589 (E_RNA) where: Base-Base interactions energy: -873.994 where: short stacking energy: -349.833 Base-Backbone interact. energy: -0.421 local terms energy: -345.965646 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -72.744 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -97.866 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1143.036776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.036776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.853141 (E_RNA) where: Base-Base interactions energy: -825.840 where: short stacking energy: -332.617 Base-Backbone interact. energy: 8.958 local terms energy: -337.970972 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -70.425 flat angles C4'-P-C4' energy: -69.317 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -98.283 Dist. restrs. and SS energy: 11.816 (S_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: -1166.394871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.394871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.915364 (E_RNA) where: Base-Base interactions energy: -841.329 where: short stacking energy: -352.533 Base-Backbone interact. energy: -1.270 local terms energy: -339.316732 where: bonds (distance) C4'-P energy: -65.466 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -112.801 Dist. restrs. and SS energy: 15.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1002.006090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.006090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.109391 (E_RNA) where: Base-Base interactions energy: -717.343 where: short stacking energy: -296.068 Base-Backbone interact. energy: -2.233 local terms energy: -300.533259 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -69.586 flat angles C4'-P-C4' energy: -74.708 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -81.925 Dist. restrs. and SS energy: 18.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1486.433202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.433202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.661180 (E_RNA) where: Base-Base interactions energy: -1044.380 where: short stacking energy: -429.149 Base-Backbone interact. energy: 2.454 local terms energy: -448.735852 where: bonds (distance) C4'-P energy: -88.233 bonds (distance) P-C4' energy: -81.217 flat angles C4'-P-C4' energy: -90.534 flat angles P-C4'-P energy: -60.158 tors. eta vs tors. theta energy: -128.594 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1435.220722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.220722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.905053 (E_RNA) where: Base-Base interactions energy: -1018.793 where: short stacking energy: -411.975 Base-Backbone interact. energy: 0.023 local terms energy: -417.134288 where: bonds (distance) C4'-P energy: -73.622 bonds (distance) P-C4' energy: -74.683 flat angles C4'-P-C4' energy: -89.094 flat angles P-C4'-P energy: -58.597 tors. eta vs tors. theta energy: -121.138 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1378.793265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.793265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.501912 (E_RNA) where: Base-Base interactions energy: -979.440 where: short stacking energy: -391.863 Base-Backbone interact. energy: -0.342 local terms energy: -402.719543 where: bonds (distance) C4'-P energy: -76.347 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -90.946 flat angles P-C4'-P energy: -61.263 tors. eta vs tors. theta energy: -116.872 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1381.472810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.472810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.068456 (E_RNA) where: Base-Base interactions energy: -980.574 where: short stacking energy: -378.615 Base-Backbone interact. energy: 0.613 local terms energy: -404.107322 where: bonds (distance) C4'-P energy: -69.478 bonds (distance) P-C4' energy: -72.396 flat angles C4'-P-C4' energy: -92.451 flat angles P-C4'-P energy: -55.704 tors. eta vs tors. theta energy: -114.079 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: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1297.961023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.961023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.091932 (E_RNA) where: Base-Base interactions energy: -918.795 where: short stacking energy: -379.505 Base-Backbone interact. energy: 1.546 local terms energy: -389.842677 where: bonds (distance) C4'-P energy: -71.618 bonds (distance) P-C4' energy: -79.651 flat angles C4'-P-C4' energy: -83.125 flat angles P-C4'-P energy: -56.157 tors. eta vs tors. theta energy: -99.292 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1294.439329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.439329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.701994 (E_RNA) where: Base-Base interactions energy: -920.397 where: short stacking energy: -368.577 Base-Backbone interact. energy: -3.900 local terms energy: -373.404449 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -71.951 flat angles C4'-P-C4' energy: -82.691 flat angles P-C4'-P energy: -52.910 tors. eta vs tors. theta energy: -111.444 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1233.333071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.333071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.049334 (E_RNA) where: Base-Base interactions energy: -903.985 where: short stacking energy: -360.990 Base-Backbone interact. energy: -1.642 local terms energy: -333.422270 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -80.688 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -94.238 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1175.530185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.530185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.500485 (E_RNA) where: Base-Base interactions energy: -840.697 where: short stacking energy: -357.470 Base-Backbone interact. energy: 2.858 local terms energy: -346.661478 where: bonds (distance) C4'-P energy: -65.745 bonds (distance) P-C4' energy: -66.997 flat angles C4'-P-C4' energy: -69.580 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -96.729 Dist. restrs. and SS energy: 8.970 (S_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: 88 Temperature: 1.300000 Total energy: -1150.100053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.100053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.692308 (E_RNA) where: Base-Base interactions energy: -839.516 where: short stacking energy: -339.444 Base-Backbone interact. energy: -0.262 local terms energy: -315.913931 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -63.694 flat angles C4'-P-C4' energy: -72.061 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -93.918 Dist. restrs. and SS energy: 5.592 (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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1004.609970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.609970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.550924 (E_RNA) where: Base-Base interactions energy: -701.648 where: short stacking energy: -284.470 Base-Backbone interact. energy: -0.409 local terms energy: -313.494277 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -77.825 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1465.308401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.308401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.376995 (E_RNA) where: Base-Base interactions energy: -1018.852 where: short stacking energy: -415.093 Base-Backbone interact. energy: -1.676 local terms energy: -447.849187 where: bonds (distance) C4'-P energy: -85.138 bonds (distance) P-C4' energy: -78.686 flat angles C4'-P-C4' energy: -93.574 flat angles P-C4'-P energy: -60.583 tors. eta vs tors. theta energy: -129.868 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1425.707964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.707964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.203980 (E_RNA) where: Base-Base interactions energy: -1011.457 where: short stacking energy: -411.674 Base-Backbone interact. energy: -1.329 local terms energy: -413.418013 where: bonds (distance) C4'-P energy: -72.143 bonds (distance) P-C4' energy: -71.677 flat angles C4'-P-C4' energy: -88.763 flat angles P-C4'-P energy: -60.670 tors. eta vs tors. theta energy: -120.165 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1405.398426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.398426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.810514 (E_RNA) where: Base-Base interactions energy: -989.284 where: short stacking energy: -404.529 Base-Backbone interact. energy: -1.339 local terms energy: -420.187754 where: bonds (distance) C4'-P energy: -76.715 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -87.746 flat angles P-C4'-P energy: -62.579 tors. eta vs tors. theta energy: -121.153 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1336.320230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.320230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.222884 (E_RNA) where: Base-Base interactions energy: -941.496 where: short stacking energy: -390.936 Base-Backbone interact. energy: -2.443 local terms energy: -396.284161 where: bonds (distance) C4'-P energy: -76.321 bonds (distance) P-C4' energy: -67.838 flat angles C4'-P-C4' energy: -88.782 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -110.220 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1337.163894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.163894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.720549 (E_RNA) where: Base-Base interactions energy: -970.839 where: short stacking energy: -386.857 Base-Backbone interact. energy: 1.111 local terms energy: -372.992531 where: bonds (distance) C4'-P energy: -59.704 bonds (distance) P-C4' energy: -73.409 flat angles C4'-P-C4' energy: -76.592 flat angles P-C4'-P energy: -58.498 tors. eta vs tors. theta energy: -104.789 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1269.740998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.740998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.515779 (E_RNA) where: Base-Base interactions energy: -904.342 where: short stacking energy: -373.158 Base-Backbone interact. energy: 0.256 local terms energy: -368.430710 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -69.755 flat angles C4'-P-C4' energy: -76.261 flat angles P-C4'-P energy: -55.254 tors. eta vs tors. theta energy: -101.875 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1263.368583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.368583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.244963 (E_RNA) where: Base-Base interactions energy: -894.067 where: short stacking energy: -360.517 Base-Backbone interact. energy: -2.467 local terms energy: -370.711696 where: bonds (distance) C4'-P energy: -67.923 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -81.689 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -106.730 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1194.031795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.031795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.687503 (E_RNA) where: Base-Base interactions energy: -862.412 where: short stacking energy: -336.743 Base-Backbone interact. energy: 4.026 local terms energy: -344.301380 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -76.173 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -96.686 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1149.958391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.958391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.242865 (E_RNA) where: Base-Base interactions energy: -808.019 where: short stacking energy: -320.139 Base-Backbone interact. energy: -0.176 local terms energy: -348.047102 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -73.288 flat angles C4'-P-C4' energy: -77.112 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -99.239 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1006.954845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.954845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.265887 (E_RNA) where: Base-Base interactions energy: -716.873 where: short stacking energy: -276.897 Base-Backbone interact. energy: -2.187 local terms energy: -302.205818 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -70.159 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -77.994 Dist. restrs. and SS energy: 14.311 (S_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: 90 Temperature: 0.900000 Total energy: -1468.004280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.004280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.391369 (E_RNA) where: Base-Base interactions energy: -1031.307 where: short stacking energy: -428.905 Base-Backbone interact. energy: -0.395 local terms energy: -439.689505 where: bonds (distance) C4'-P energy: -71.763 bonds (distance) P-C4' energy: -84.026 flat angles C4'-P-C4' energy: -96.442 flat angles P-C4'-P energy: -57.312 tors. eta vs tors. theta energy: -130.147 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1443.402656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.402656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.078419 (E_RNA) where: Base-Base interactions energy: -1015.834 where: short stacking energy: -407.790 Base-Backbone interact. energy: -0.550 local terms energy: -427.694454 where: bonds (distance) C4'-P energy: -83.249 bonds (distance) P-C4' energy: -77.261 flat angles C4'-P-C4' energy: -84.541 flat angles P-C4'-P energy: -59.893 tors. eta vs tors. theta energy: -122.751 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1418.533682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.533682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.129291 (E_RNA) where: Base-Base interactions energy: -1001.841 where: short stacking energy: -414.785 Base-Backbone interact. energy: 3.122 local terms energy: -423.409898 where: bonds (distance) C4'-P energy: -74.197 bonds (distance) P-C4' energy: -74.767 flat angles C4'-P-C4' energy: -89.150 flat angles P-C4'-P energy: -56.532 tors. eta vs tors. theta energy: -128.763 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1341.005022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.005022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.209103 (E_RNA) where: Base-Base interactions energy: -935.039 where: short stacking energy: -394.355 Base-Backbone interact. energy: -4.506 local terms energy: -414.664218 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -79.438 flat angles C4'-P-C4' energy: -91.451 flat angles P-C4'-P energy: -59.980 tors. eta vs tors. theta energy: -121.984 Dist. restrs. and SS energy: 13.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1336.538021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.538021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.444024 (E_RNA) where: Base-Base interactions energy: -961.750 where: short stacking energy: -409.314 Base-Backbone interact. energy: -1.148 local terms energy: -377.545592 where: bonds (distance) C4'-P energy: -60.911 bonds (distance) P-C4' energy: -74.376 flat angles C4'-P-C4' energy: -84.637 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -113.641 Dist. restrs. and SS energy: 3.906 (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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1335.713438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.713438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.978081 (E_RNA) where: Base-Base interactions energy: -940.973 where: short stacking energy: -393.085 Base-Backbone interact. energy: -1.649 local terms energy: -395.356087 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -77.579 flat angles C4'-P-C4' energy: -87.717 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -111.467 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1213.797927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.797927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.979647 (E_RNA) where: Base-Base interactions energy: -872.275 where: short stacking energy: -370.016 Base-Backbone interact. energy: 1.894 local terms energy: -351.598865 where: bonds (distance) C4'-P energy: -66.011 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -80.329 flat angles P-C4'-P energy: -49.815 tors. eta vs tors. theta energy: -100.350 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1239.441987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.441987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.493729 (E_RNA) where: Base-Base interactions energy: -870.131 where: short stacking energy: -338.225 Base-Backbone interact. energy: -2.716 local terms energy: -368.646011 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -65.536 flat angles C4'-P-C4' energy: -84.985 flat angles P-C4'-P energy: -58.663 tors. eta vs tors. theta energy: -107.914 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1112.935309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.935309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.391031 (E_RNA) where: Base-Base interactions energy: -798.357 where: short stacking energy: -323.143 Base-Backbone interact. energy: -0.708 local terms energy: -321.326127 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -70.884 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -87.221 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -994.782551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.782551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.466549 (E_RNA) where: Base-Base interactions energy: -705.840 where: short stacking energy: -282.031 Base-Backbone interact. energy: 3.603 local terms energy: -308.229699 where: bonds (distance) C4'-P energy: -72.810 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -78.613 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 15.684 (S_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: 91 Temperature: 0.900000 Total energy: -1450.024033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.024033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.594703 (E_RNA) where: Base-Base interactions energy: -1025.124 where: short stacking energy: -432.534 Base-Backbone interact. energy: 0.080 local terms energy: -427.550728 where: bonds (distance) C4'-P energy: -63.139 bonds (distance) P-C4' energy: -83.153 flat angles C4'-P-C4' energy: -91.535 flat angles P-C4'-P energy: -62.951 tors. eta vs tors. theta energy: -126.772 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: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1431.406977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.406977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.981522 (E_RNA) where: Base-Base interactions energy: -1010.047 where: short stacking energy: -412.202 Base-Backbone interact. energy: 4.339 local terms energy: -430.273350 where: bonds (distance) C4'-P energy: -77.623 bonds (distance) P-C4' energy: -68.582 flat angles C4'-P-C4' energy: -89.568 flat angles P-C4'-P energy: -70.255 tors. eta vs tors. theta energy: -124.245 Dist. restrs. and SS energy: 4.575 (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: 91 Temperature: 1.000000 Total energy: -1411.687758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.687758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.565205 (E_RNA) where: Base-Base interactions energy: -968.375 where: short stacking energy: -397.602 Base-Backbone interact. energy: -3.589 local terms energy: -440.600471 where: bonds (distance) C4'-P energy: -86.723 bonds (distance) P-C4' energy: -78.798 flat angles C4'-P-C4' energy: -95.797 flat angles P-C4'-P energy: -58.821 tors. eta vs tors. theta energy: -120.461 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: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1367.826705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.826705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.322952 (E_RNA) where: Base-Base interactions energy: -993.869 where: short stacking energy: -402.231 Base-Backbone interact. energy: 0.697 local terms energy: -383.150596 where: bonds (distance) C4'-P energy: -66.589 bonds (distance) P-C4' energy: -72.772 flat angles C4'-P-C4' energy: -73.674 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -118.069 Dist. restrs. and SS energy: 8.496 (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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1332.249873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.249873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.013272 (E_RNA) where: Base-Base interactions energy: -948.757 where: short stacking energy: -386.607 Base-Backbone interact. energy: -1.391 local terms energy: -384.865397 where: bonds (distance) C4'-P energy: -69.085 bonds (distance) P-C4' energy: -62.893 flat angles C4'-P-C4' energy: -80.429 flat angles P-C4'-P energy: -58.855 tors. eta vs tors. theta energy: -113.603 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1314.935268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.935268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.186403 (E_RNA) where: Base-Base interactions energy: -942.649 where: short stacking energy: -387.240 Base-Backbone interact. energy: 1.255 local terms energy: -376.792674 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -87.207 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -107.019 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: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1235.445363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.445363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.700531 (E_RNA) where: Base-Base interactions energy: -877.890 where: short stacking energy: -363.347 Base-Backbone interact. energy: -2.297 local terms energy: -362.514255 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -72.793 flat angles C4'-P-C4' energy: -68.913 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -103.273 Dist. restrs. and SS energy: 7.255 (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: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1187.928624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.928624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.989472 (E_RNA) where: Base-Base interactions energy: -856.667 where: short stacking energy: -331.463 Base-Backbone interact. energy: -1.365 local terms energy: -332.957483 where: bonds (distance) C4'-P energy: -65.012 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -99.503 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: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1091.257077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.257077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.464000 (E_RNA) where: Base-Base interactions energy: -779.192 where: short stacking energy: -305.018 Base-Backbone interact. energy: 3.355 local terms energy: -323.627375 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -63.537 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -53.949 tors. eta vs tors. theta energy: -80.976 Dist. restrs. and SS energy: 8.207 (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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1049.064686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.064686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.623982 (E_RNA) where: Base-Base interactions energy: -728.565 where: short stacking energy: -308.639 Base-Backbone interact. energy: 3.491 local terms energy: -336.549955 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -71.064 flat angles P-C4'-P energy: -57.562 tors. eta vs tors. theta energy: -92.631 Dist. restrs. and SS energy: 12.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1449.661459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.661459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.114161 (E_RNA) where: Base-Base interactions energy: -1024.382 where: short stacking energy: -427.632 Base-Backbone interact. energy: 5.427 local terms energy: -435.159323 where: bonds (distance) C4'-P energy: -82.579 bonds (distance) P-C4' energy: -83.077 flat angles C4'-P-C4' energy: -84.126 flat angles P-C4'-P energy: -62.504 tors. eta vs tors. theta energy: -122.873 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: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1409.221708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.221708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.486217 (E_RNA) where: Base-Base interactions energy: -999.813 where: short stacking energy: -408.412 Base-Backbone interact. energy: -1.361 local terms energy: -411.312009 where: bonds (distance) C4'-P energy: -73.277 bonds (distance) P-C4' energy: -75.860 flat angles C4'-P-C4' energy: -88.534 flat angles P-C4'-P energy: -58.571 tors. eta vs tors. theta energy: -115.070 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1420.107238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.107238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.720709 (E_RNA) where: Base-Base interactions energy: -1002.780 where: short stacking energy: -404.760 Base-Backbone interact. energy: -1.492 local terms energy: -417.448404 where: bonds (distance) C4'-P energy: -76.298 bonds (distance) P-C4' energy: -80.734 flat angles C4'-P-C4' energy: -91.455 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -115.363 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1380.697927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.697927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.917719 (E_RNA) where: Base-Base interactions energy: -991.090 where: short stacking energy: -420.698 Base-Backbone interact. energy: -3.233 local terms energy: -395.595459 where: bonds (distance) C4'-P energy: -66.791 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -90.424 flat angles P-C4'-P energy: -60.353 tors. eta vs tors. theta energy: -113.610 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1359.387105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.387105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.379933 (E_RNA) where: Base-Base interactions energy: -961.961 where: short stacking energy: -386.873 Base-Backbone interact. energy: -0.990 local terms energy: -399.429079 where: bonds (distance) C4'-P energy: -68.373 bonds (distance) P-C4' energy: -76.304 flat angles C4'-P-C4' energy: -80.420 flat angles P-C4'-P energy: -59.450 tors. eta vs tors. theta energy: -114.882 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1304.984814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.984814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.393024 (E_RNA) where: Base-Base interactions energy: -922.530 where: short stacking energy: -383.014 Base-Backbone interact. energy: -0.336 local terms energy: -385.526582 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -72.337 flat angles C4'-P-C4' energy: -81.210 flat angles P-C4'-P energy: -55.638 tors. eta vs tors. theta energy: -114.065 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1239.713024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.713024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.994821 (E_RNA) where: Base-Base interactions energy: -887.362 where: short stacking energy: -361.980 Base-Backbone interact. energy: 1.261 local terms energy: -359.894045 where: bonds (distance) C4'-P energy: -75.909 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -71.708 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -100.375 Dist. restrs. and SS energy: 6.282 (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: 92 Temperature: 1.250000 Total energy: -1205.178962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.178962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.562550 (E_RNA) where: Base-Base interactions energy: -858.642 where: short stacking energy: -353.842 Base-Backbone interact. energy: -2.052 local terms energy: -348.868046 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -72.473 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -106.487 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: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1066.553490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.553490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.118743 (E_RNA) where: Base-Base interactions energy: -778.705 where: short stacking energy: -324.673 Base-Backbone interact. energy: 0.154 local terms energy: -298.567206 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -67.602 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -86.322 Dist. restrs. and SS energy: 10.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -999.554138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.554138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.181609 (E_RNA) where: Base-Base interactions energy: -729.696 where: short stacking energy: -279.156 Base-Backbone interact. energy: 5.764 local terms energy: -287.249443 where: bonds (distance) C4'-P energy: -62.915 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -79.978 Dist. restrs. and SS energy: 11.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1458.014777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.014777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.988510 (E_RNA) where: Base-Base interactions energy: -1024.770 where: short stacking energy: -445.656 Base-Backbone interact. energy: 4.503 local terms energy: -441.721403 where: bonds (distance) C4'-P energy: -77.928 bonds (distance) P-C4' energy: -80.182 flat angles C4'-P-C4' energy: -90.586 flat angles P-C4'-P energy: -58.325 tors. eta vs tors. theta energy: -134.701 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1434.001351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.001351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.372177 (E_RNA) where: Base-Base interactions energy: -997.470 where: short stacking energy: -417.846 Base-Backbone interact. energy: -3.190 local terms energy: -435.712814 where: bonds (distance) C4'-P energy: -87.300 bonds (distance) P-C4' energy: -74.572 flat angles C4'-P-C4' energy: -86.853 flat angles P-C4'-P energy: -69.078 tors. eta vs tors. theta energy: -117.910 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1410.275898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.275898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.530050 (E_RNA) where: Base-Base interactions energy: -986.641 where: short stacking energy: -426.216 Base-Backbone interact. energy: -1.168 local terms energy: -425.720988 where: bonds (distance) C4'-P energy: -75.459 bonds (distance) P-C4' energy: -82.839 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -63.637 tors. eta vs tors. theta energy: -123.808 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: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1352.626654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.626654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.389723 (E_RNA) where: Base-Base interactions energy: -951.578 where: short stacking energy: -393.509 Base-Backbone interact. energy: -2.741 local terms energy: -408.071046 where: bonds (distance) C4'-P energy: -77.641 bonds (distance) P-C4' energy: -79.250 flat angles C4'-P-C4' energy: -81.813 flat angles P-C4'-P energy: -59.545 tors. eta vs tors. theta energy: -109.822 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1342.896284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.896284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.877755 (E_RNA) where: Base-Base interactions energy: -951.303 where: short stacking energy: -392.964 Base-Backbone interact. energy: 3.214 local terms energy: -397.787832 where: bonds (distance) C4'-P energy: -77.798 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -86.638 flat angles P-C4'-P energy: -52.937 tors. eta vs tors. theta energy: -115.229 Dist. restrs. and SS energy: 2.981 (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: 93 Temperature: 1.150000 Total energy: -1299.983449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.983449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.779898 (E_RNA) where: Base-Base interactions energy: -918.451 where: short stacking energy: -367.033 Base-Backbone interact. energy: -0.909 local terms energy: -383.419680 where: bonds (distance) C4'-P energy: -73.726 bonds (distance) P-C4' energy: -66.590 flat angles C4'-P-C4' energy: -79.929 flat angles P-C4'-P energy: -50.476 tors. eta vs tors. theta energy: -112.698 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1227.273299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.273299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.205422 (E_RNA) where: Base-Base interactions energy: -873.596 where: short stacking energy: -347.125 Base-Backbone interact. energy: -3.853 local terms energy: -352.756986 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -71.390 flat angles C4'-P-C4' energy: -71.656 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -98.944 Dist. restrs. and SS energy: 2.932 (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: 93 Temperature: 1.250000 Total energy: -1210.990997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.990997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.293700 (E_RNA) where: Base-Base interactions energy: -844.953 where: short stacking energy: -338.164 Base-Backbone interact. energy: 1.588 local terms energy: -372.928498 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -74.510 flat angles C4'-P-C4' energy: -79.812 flat angles P-C4'-P energy: -57.060 tors. eta vs tors. theta energy: -102.499 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1100.517448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.517448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.364033 (E_RNA) where: Base-Base interactions energy: -792.300 where: short stacking energy: -310.620 Base-Backbone interact. energy: 4.112 local terms energy: -321.175833 where: bonds (distance) C4'-P energy: -63.754 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -88.778 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -991.569567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.569567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.536991 (E_RNA) where: Base-Base interactions energy: -730.566 where: short stacking energy: -285.201 Base-Backbone interact. energy: 0.180 local terms energy: -277.151696 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -63.658 flat angles P-C4'-P energy: -52.182 tors. eta vs tors. theta energy: -72.016 Dist. restrs. and SS energy: 15.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1467.530450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.530450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.196296 (E_RNA) where: Base-Base interactions energy: -1041.870 where: short stacking energy: -432.422 Base-Backbone interact. energy: 8.053 local terms energy: -437.379344 where: bonds (distance) C4'-P energy: -77.820 bonds (distance) P-C4' energy: -70.776 flat angles C4'-P-C4' energy: -93.887 flat angles P-C4'-P energy: -69.844 tors. eta vs tors. theta energy: -125.052 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1444.323522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.323522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.945631 (E_RNA) where: Base-Base interactions energy: -1019.385 where: short stacking energy: -403.435 Base-Backbone interact. energy: -0.898 local terms energy: -426.663086 where: bonds (distance) C4'-P energy: -69.092 bonds (distance) P-C4' energy: -87.686 flat angles C4'-P-C4' energy: -84.190 flat angles P-C4'-P energy: -58.942 tors. eta vs tors. theta energy: -126.754 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1413.611111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.611111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.917177 (E_RNA) where: Base-Base interactions energy: -991.217 where: short stacking energy: -407.288 Base-Backbone interact. energy: -1.210 local terms energy: -424.490016 where: bonds (distance) C4'-P energy: -71.708 bonds (distance) P-C4' energy: -79.341 flat angles C4'-P-C4' energy: -84.456 flat angles P-C4'-P energy: -60.867 tors. eta vs tors. theta energy: -128.118 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1338.607109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.607109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.212650 (E_RNA) where: Base-Base interactions energy: -954.234 where: short stacking energy: -406.351 Base-Backbone interact. energy: -0.471 local terms energy: -395.507583 where: bonds (distance) C4'-P energy: -69.048 bonds (distance) P-C4' energy: -80.471 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -117.819 Dist. restrs. and SS energy: 11.606 (S_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: 94 Temperature: 1.100000 Total energy: -1337.032744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.032744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.588618 (E_RNA) where: Base-Base interactions energy: -940.853 where: short stacking energy: -370.746 Base-Backbone interact. energy: -1.269 local terms energy: -398.467225 where: bonds (distance) C4'-P energy: -67.561 bonds (distance) P-C4' energy: -79.706 flat angles C4'-P-C4' energy: -85.048 flat angles P-C4'-P energy: -61.782 tors. eta vs tors. theta energy: -104.370 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: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1312.560194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.560194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.774414 (E_RNA) where: Base-Base interactions energy: -956.495 where: short stacking energy: -387.846 Base-Backbone interact. energy: -1.197 local terms energy: -359.081848 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -70.050 flat angles C4'-P-C4' energy: -78.653 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -107.673 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1231.907788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.907788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.141641 (E_RNA) where: Base-Base interactions energy: -885.077 where: short stacking energy: -375.257 Base-Backbone interact. energy: 2.150 local terms energy: -353.214020 where: bonds (distance) C4'-P energy: -68.586 bonds (distance) P-C4' energy: -66.073 flat angles C4'-P-C4' energy: -74.257 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -101.936 Dist. restrs. and SS energy: 4.234 (S_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: 94 Temperature: 1.250000 Total energy: -1221.096844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.096844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.302542 (E_RNA) where: Base-Base interactions energy: -878.068 where: short stacking energy: -351.283 Base-Backbone interact. energy: -0.563 local terms energy: -347.671608 where: bonds (distance) C4'-P energy: -68.706 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -82.477 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -98.282 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: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1098.447354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.447354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.078476 (E_RNA) where: Base-Base interactions energy: -784.472 where: short stacking energy: -308.188 Base-Backbone interact. energy: -1.803 local terms energy: -324.804066 where: bonds (distance) C4'-P energy: -69.539 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -75.467 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -82.930 Dist. restrs. and SS energy: 12.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1033.251840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.251840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.121106 (E_RNA) where: Base-Base interactions energy: -735.350 where: short stacking energy: -285.802 Base-Backbone interact. energy: 7.501 local terms energy: -319.272800 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -67.653 flat angles C4'-P-C4' energy: -76.263 flat angles P-C4'-P energy: -47.007 tors. eta vs tors. theta energy: -72.861 Dist. restrs. and SS energy: 13.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1468.095287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.095287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.125792 (E_RNA) where: Base-Base interactions energy: -1028.580 where: short stacking energy: -433.936 Base-Backbone interact. energy: 4.306 local terms energy: -447.851483 where: bonds (distance) C4'-P energy: -83.038 bonds (distance) P-C4' energy: -80.625 flat angles C4'-P-C4' energy: -92.844 flat angles P-C4'-P energy: -63.784 tors. eta vs tors. theta energy: -127.560 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1429.633822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.633822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.340821 (E_RNA) where: Base-Base interactions energy: -1000.501 where: short stacking energy: -414.631 Base-Backbone interact. energy: -3.254 local terms energy: -427.585621 where: bonds (distance) C4'-P energy: -63.270 bonds (distance) P-C4' energy: -86.865 flat angles C4'-P-C4' energy: -95.549 flat angles P-C4'-P energy: -59.765 tors. eta vs tors. theta energy: -122.138 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1414.915908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.915908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.216329 (E_RNA) where: Base-Base interactions energy: -1030.774 where: short stacking energy: -435.157 Base-Backbone interact. energy: 11.894 local terms energy: -400.335771 where: bonds (distance) C4'-P energy: -66.969 bonds (distance) P-C4' energy: -67.531 flat angles C4'-P-C4' energy: -84.116 flat angles P-C4'-P energy: -54.478 tors. eta vs tors. theta energy: -127.242 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1320.888761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.888761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.166499 (E_RNA) where: Base-Base interactions energy: -943.797 where: short stacking energy: -379.948 Base-Backbone interact. energy: -2.163 local terms energy: -377.206213 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -68.887 flat angles C4'-P-C4' energy: -84.195 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -105.989 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1335.606202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.606202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.216866 (E_RNA) where: Base-Base interactions energy: -956.096 where: short stacking energy: -387.244 Base-Backbone interact. energy: 1.825 local terms energy: -391.945680 where: bonds (distance) C4'-P energy: -72.959 bonds (distance) P-C4' energy: -76.349 flat angles C4'-P-C4' energy: -75.100 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -111.087 Dist. restrs. and SS energy: 10.611 (S_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: 95 Temperature: 1.150000 Total energy: -1301.928239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.928239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.424446 (E_RNA) where: Base-Base interactions energy: -929.897 where: short stacking energy: -357.230 Base-Backbone interact. energy: -2.251 local terms energy: -372.276185 where: bonds (distance) C4'-P energy: -71.959 bonds (distance) P-C4' energy: -74.531 flat angles C4'-P-C4' energy: -75.241 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -107.389 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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1239.516314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.516314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.443314 (E_RNA) where: Base-Base interactions energy: -875.205 where: short stacking energy: -347.505 Base-Backbone interact. energy: 1.050 local terms energy: -367.288464 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -71.908 flat angles C4'-P-C4' energy: -80.917 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -104.464 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: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1187.537842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.537842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.711267 (E_RNA) where: Base-Base interactions energy: -841.040 where: short stacking energy: -338.232 Base-Backbone interact. energy: -0.101 local terms energy: -350.570822 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -75.913 flat angles C4'-P-C4' energy: -80.022 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -96.051 Dist. restrs. and SS energy: 4.173 (S_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: -1079.736510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.736510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.068316 (E_RNA) where: Base-Base interactions energy: -763.457 where: short stacking energy: -312.422 Base-Backbone interact. energy: 6.021 local terms energy: -334.633017 where: bonds (distance) C4'-P energy: -67.946 bonds (distance) P-C4' energy: -64.138 flat angles C4'-P-C4' energy: -75.162 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -86.469 Dist. restrs. and SS energy: 12.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1037.014636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.014636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.728400 (E_RNA) where: Base-Base interactions energy: -726.532 where: short stacking energy: -284.032 Base-Backbone interact. energy: -1.138 local terms energy: -325.058362 where: bonds (distance) C4'-P energy: -63.970 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -72.241 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -80.128 Dist. restrs. and SS energy: 15.714 (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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1470.690270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.690270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.411967 (E_RNA) where: Base-Base interactions energy: -1053.950 where: short stacking energy: -450.905 Base-Backbone interact. energy: 3.961 local terms energy: -424.422908 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -78.535 flat angles C4'-P-C4' energy: -90.807 flat angles P-C4'-P energy: -55.888 tors. eta vs tors. theta energy: -129.710 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1432.556226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.556226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.540149 (E_RNA) where: Base-Base interactions energy: -1006.799 where: short stacking energy: -425.608 Base-Backbone interact. energy: 2.529 local terms energy: -429.269386 where: bonds (distance) C4'-P energy: -84.171 bonds (distance) P-C4' energy: -68.987 flat angles C4'-P-C4' energy: -80.664 flat angles P-C4'-P energy: -69.670 tors. eta vs tors. theta energy: -125.778 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1422.961345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.961345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.817575 (E_RNA) where: Base-Base interactions energy: -994.015 where: short stacking energy: -404.123 Base-Backbone interact. energy: -1.317 local terms energy: -430.485756 where: bonds (distance) C4'-P energy: -77.529 bonds (distance) P-C4' energy: -76.810 flat angles C4'-P-C4' energy: -87.237 flat angles P-C4'-P energy: -68.398 tors. eta vs tors. theta energy: -120.511 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: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1362.259374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.259374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.686253 (E_RNA) where: Base-Base interactions energy: -967.619 where: short stacking energy: -393.927 Base-Backbone interact. energy: -0.658 local terms energy: -396.408451 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -85.899 flat angles P-C4'-P energy: -60.302 tors. eta vs tors. theta energy: -116.840 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1345.959128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.959128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.505024 (E_RNA) where: Base-Base interactions energy: -955.015 where: short stacking energy: -378.164 Base-Backbone interact. energy: -3.127 local terms energy: -396.362482 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -69.756 flat angles C4'-P-C4' energy: -88.272 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -112.815 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1303.785770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.785770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.515489 (E_RNA) where: Base-Base interactions energy: -925.327 where: short stacking energy: -367.356 Base-Backbone interact. energy: -3.315 local terms energy: -378.873718 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -86.403 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -113.318 Dist. restrs. and SS energy: 3.730 (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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1216.515214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.515214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.956366 (E_RNA) where: Base-Base interactions energy: -872.645 where: short stacking energy: -355.363 Base-Backbone interact. energy: 0.208 local terms energy: -351.519400 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -85.167 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -103.388 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1197.364662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.364662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.232629 (E_RNA) where: Base-Base interactions energy: -867.712 where: short stacking energy: -342.267 Base-Backbone interact. energy: 2.064 local terms energy: -333.584476 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -68.341 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -86.996 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1101.841544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.841544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.922464 (E_RNA) where: Base-Base interactions energy: -782.945 where: short stacking energy: -311.018 Base-Backbone interact. energy: -0.684 local terms energy: -329.292788 where: bonds (distance) C4'-P energy: -72.811 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -74.101 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -84.743 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1009.206967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.206967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.411587 (E_RNA) where: Base-Base interactions energy: -714.876 where: short stacking energy: -302.905 Base-Backbone interact. energy: 2.705 local terms energy: -310.240231 where: bonds (distance) C4'-P energy: -61.308 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -83.102 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 13.205 (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: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1472.933011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.933011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.760108 (E_RNA) where: Base-Base interactions energy: -1030.222 where: short stacking energy: -443.506 Base-Backbone interact. energy: 4.643 local terms energy: -450.180799 where: bonds (distance) C4'-P energy: -82.330 bonds (distance) P-C4' energy: -79.362 flat angles C4'-P-C4' energy: -90.518 flat angles P-C4'-P energy: -67.019 tors. eta vs tors. theta energy: -130.951 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1452.457499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.457499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.824155 (E_RNA) where: Base-Base interactions energy: -1028.249 where: short stacking energy: -431.128 Base-Backbone interact. energy: -1.406 local terms energy: -425.169164 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -83.038 flat angles C4'-P-C4' energy: -95.636 flat angles P-C4'-P energy: -66.218 tors. eta vs tors. theta energy: -124.952 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: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1395.978193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.978193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.628397 (E_RNA) where: Base-Base interactions energy: -991.920 where: short stacking energy: -413.727 Base-Backbone interact. energy: 2.534 local terms energy: -408.242983 where: bonds (distance) C4'-P energy: -67.582 bonds (distance) P-C4' energy: -72.457 flat angles C4'-P-C4' energy: -88.154 flat angles P-C4'-P energy: -56.832 tors. eta vs tors. theta energy: -123.218 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1389.108777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.108777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.886007 (E_RNA) where: Base-Base interactions energy: -979.671 where: short stacking energy: -417.069 Base-Backbone interact. energy: 3.892 local terms energy: -422.107536 where: bonds (distance) C4'-P energy: -72.755 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -91.774 flat angles P-C4'-P energy: -63.157 tors. eta vs tors. theta energy: -124.787 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1331.562385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.562385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.844353 (E_RNA) where: Base-Base interactions energy: -939.130 where: short stacking energy: -376.248 Base-Backbone interact. energy: -1.540 local terms energy: -393.174436 where: bonds (distance) C4'-P energy: -71.549 bonds (distance) P-C4' energy: -74.661 flat angles C4'-P-C4' energy: -87.748 flat angles P-C4'-P energy: -52.639 tors. eta vs tors. theta energy: -106.578 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1326.832943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.832943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.183799 (E_RNA) where: Base-Base interactions energy: -958.165 where: short stacking energy: -389.751 Base-Backbone interact. energy: -0.734 local terms energy: -371.284701 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -69.645 flat angles C4'-P-C4' energy: -79.036 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -105.747 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: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1260.970683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.970683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.755603 (E_RNA) where: Base-Base interactions energy: -907.202 where: short stacking energy: -370.933 Base-Backbone interact. energy: 4.829 local terms energy: -363.382371 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -73.472 flat angles C4'-P-C4' energy: -78.415 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -110.562 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1199.359222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.359222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.448266 (E_RNA) where: Base-Base interactions energy: -850.547 where: short stacking energy: -344.017 Base-Backbone interact. energy: -1.017 local terms energy: -359.884275 where: bonds (distance) C4'-P energy: -64.792 bonds (distance) P-C4' energy: -84.888 flat angles C4'-P-C4' energy: -68.528 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -97.455 Dist. restrs. and SS energy: 12.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1063.172790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.172790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.823711 (E_RNA) where: Base-Base interactions energy: -779.136 where: short stacking energy: -320.589 Base-Backbone interact. energy: -4.452 local terms energy: -298.235958 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -63.202 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -86.113 Dist. restrs. and SS energy: 18.651 (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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1067.137885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.137885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.376382 (E_RNA) where: Base-Base interactions energy: -750.310 where: short stacking energy: -292.006 Base-Backbone interact. energy: -2.507 local terms energy: -322.559718 where: bonds (distance) C4'-P energy: -63.839 bonds (distance) P-C4' energy: -66.018 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -91.116 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1466.519175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.519175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.089132 (E_RNA) where: Base-Base interactions energy: -1040.382 where: short stacking energy: -435.454 Base-Backbone interact. energy: -3.233 local terms energy: -426.473974 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -80.792 flat angles C4'-P-C4' energy: -87.023 flat angles P-C4'-P energy: -62.984 tors. eta vs tors. theta energy: -128.477 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1426.249531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.249531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.560088 (E_RNA) where: Base-Base interactions energy: -989.900 where: short stacking energy: -424.357 Base-Backbone interact. energy: -0.673 local terms energy: -438.987173 where: bonds (distance) C4'-P energy: -83.815 bonds (distance) P-C4' energy: -75.529 flat angles C4'-P-C4' energy: -94.839 flat angles P-C4'-P energy: -59.383 tors. eta vs tors. theta energy: -125.421 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1406.358570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.358570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.916410 (E_RNA) where: Base-Base interactions energy: -985.760 where: short stacking energy: -399.984 Base-Backbone interact. energy: 2.092 local terms energy: -423.248014 where: bonds (distance) C4'-P energy: -78.697 bonds (distance) P-C4' energy: -83.320 flat angles C4'-P-C4' energy: -89.894 flat angles P-C4'-P energy: -54.758 tors. eta vs tors. theta energy: -116.578 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1370.610474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.610474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.176577 (E_RNA) where: Base-Base interactions energy: -970.771 where: short stacking energy: -391.741 Base-Backbone interact. energy: -2.137 local terms energy: -404.268034 where: bonds (distance) C4'-P energy: -71.603 bonds (distance) P-C4' energy: -73.427 flat angles C4'-P-C4' energy: -78.058 flat angles P-C4'-P energy: -66.983 tors. eta vs tors. theta energy: -114.197 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1342.234711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.234711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.626285 (E_RNA) where: Base-Base interactions energy: -940.970 where: short stacking energy: -394.381 Base-Backbone interact. energy: -0.550 local terms energy: -404.106360 where: bonds (distance) C4'-P energy: -68.346 bonds (distance) P-C4' energy: -84.601 flat angles C4'-P-C4' energy: -85.888 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -111.804 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: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1279.257574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.257574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.355166 (E_RNA) where: Base-Base interactions energy: -935.381 where: short stacking energy: -369.806 Base-Backbone interact. energy: -0.946 local terms energy: -347.028848 where: bonds (distance) C4'-P energy: -64.768 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -81.460 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -107.020 Dist. restrs. and SS energy: 4.098 (S_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: 98 Temperature: 1.200000 Total energy: -1287.354635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.354635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.595019 (E_RNA) where: Base-Base interactions energy: -912.075 where: short stacking energy: -363.992 Base-Backbone interact. energy: -1.435 local terms energy: -376.084758 where: bonds (distance) C4'-P energy: -71.852 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -72.206 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -109.287 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1174.504762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.504762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.186648 (E_RNA) where: Base-Base interactions energy: -838.239 where: short stacking energy: -338.011 Base-Backbone interact. energy: 1.760 local terms energy: -350.707841 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -80.393 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -53.914 tors. eta vs tors. theta energy: -93.421 Dist. restrs. and SS energy: 12.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1151.578936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.578936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.148525 (E_RNA) where: Base-Base interactions energy: -841.845 where: short stacking energy: -315.808 Base-Backbone interact. energy: 3.363 local terms energy: -315.666898 where: bonds (distance) C4'-P energy: -59.234 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -99.058 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1006.599356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.599356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.735524 (E_RNA) where: Base-Base interactions energy: -726.894 where: short stacking energy: -282.732 Base-Backbone interact. energy: 0.154 local terms energy: -297.995404 where: bonds (distance) C4'-P energy: -64.862 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -66.688 Dist. restrs. and SS energy: 18.136 (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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1464.533293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.533293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.504809 (E_RNA) where: Base-Base interactions energy: -1035.478 where: short stacking energy: -436.504 Base-Backbone interact. energy: -0.947 local terms energy: -431.080192 where: bonds (distance) C4'-P energy: -72.531 bonds (distance) P-C4' energy: -77.584 flat angles C4'-P-C4' energy: -89.643 flat angles P-C4'-P energy: -61.302 tors. eta vs tors. theta energy: -130.020 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: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1443.400747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.400747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.435512 (E_RNA) where: Base-Base interactions energy: -1015.284 where: short stacking energy: -432.128 Base-Backbone interact. energy: -0.923 local terms energy: -430.228179 where: bonds (distance) C4'-P energy: -73.593 bonds (distance) P-C4' energy: -77.759 flat angles C4'-P-C4' energy: -87.056 flat angles P-C4'-P energy: -59.954 tors. eta vs tors. theta energy: -131.867 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1406.231809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.231809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.716806 (E_RNA) where: Base-Base interactions energy: -1001.886 where: short stacking energy: -411.560 Base-Backbone interact. energy: -2.691 local terms energy: -403.139404 where: bonds (distance) C4'-P energy: -68.056 bonds (distance) P-C4' energy: -70.423 flat angles C4'-P-C4' energy: -89.817 flat angles P-C4'-P energy: -60.152 tors. eta vs tors. theta energy: -114.691 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: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1346.301525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.301525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.452992 (E_RNA) where: Base-Base interactions energy: -941.363 where: short stacking energy: -388.709 Base-Backbone interact. energy: -3.056 local terms energy: -404.033311 where: bonds (distance) C4'-P energy: -64.698 bonds (distance) P-C4' energy: -82.592 flat angles C4'-P-C4' energy: -89.002 flat angles P-C4'-P energy: -52.572 tors. eta vs tors. theta energy: -115.171 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: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1324.906266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.906266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.692413 (E_RNA) where: Base-Base interactions energy: -933.928 where: short stacking energy: -363.812 Base-Backbone interact. energy: 0.937 local terms energy: -400.701270 where: bonds (distance) C4'-P energy: -67.662 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -88.054 flat angles P-C4'-P energy: -62.858 tors. eta vs tors. theta energy: -117.806 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1285.344757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.344757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.784811 (E_RNA) where: Base-Base interactions energy: -905.203 where: short stacking energy: -373.969 Base-Backbone interact. energy: 8.418 local terms energy: -390.000156 where: bonds (distance) C4'-P energy: -71.604 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -90.188 flat angles P-C4'-P energy: -57.443 tors. eta vs tors. theta energy: -99.256 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1263.690483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.690483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.786295 (E_RNA) where: Base-Base interactions energy: -893.024 where: short stacking energy: -351.112 Base-Backbone interact. energy: 1.012 local terms energy: -373.774305 where: bonds (distance) C4'-P energy: -71.270 bonds (distance) P-C4' energy: -65.328 flat angles C4'-P-C4' energy: -85.813 flat angles P-C4'-P energy: -48.993 tors. eta vs tors. theta energy: -102.370 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1156.736833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.736833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.241971 (E_RNA) where: Base-Base interactions energy: -805.892 where: short stacking energy: -338.537 Base-Backbone interact. energy: 1.558 local terms energy: -367.907241 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -84.038 flat angles P-C4'-P energy: -60.863 tors. eta vs tors. theta energy: -97.806 Dist. restrs. and SS energy: 15.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1142.547937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.547937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.999961 (E_RNA) where: Base-Base interactions energy: -811.191 where: short stacking energy: -334.605 Base-Backbone interact. energy: -1.457 local terms energy: -338.351626 where: bonds (distance) C4'-P energy: -68.098 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -78.763 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -93.813 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -986.450095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.450095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.772173 (E_RNA) where: Base-Base interactions energy: -695.622 where: short stacking energy: -267.875 Base-Backbone interact. energy: 3.396 local terms energy: -307.546053 where: bonds (distance) C4'-P energy: -64.025 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -65.974 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -83.954 Dist. restrs. and SS energy: 13.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1469.804291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.804291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.759334 (E_RNA) where: Base-Base interactions energy: -1038.491 where: short stacking energy: -434.909 Base-Backbone interact. energy: -1.625 local terms energy: -432.644054 where: bonds (distance) C4'-P energy: -80.004 bonds (distance) P-C4' energy: -76.485 flat angles C4'-P-C4' energy: -87.560 flat angles P-C4'-P energy: -64.089 tors. eta vs tors. theta energy: -124.506 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: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1431.081023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.081023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.468233 (E_RNA) where: Base-Base interactions energy: -1007.272 where: short stacking energy: -425.490 Base-Backbone interact. energy: 3.711 local terms energy: -432.907297 where: bonds (distance) C4'-P energy: -78.432 bonds (distance) P-C4' energy: -81.333 flat angles C4'-P-C4' energy: -87.959 flat angles P-C4'-P energy: -57.521 tors. eta vs tors. theta energy: -127.662 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1395.261659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.261659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.059367 (E_RNA) where: Base-Base interactions energy: -994.578 where: short stacking energy: -398.622 Base-Backbone interact. energy: 3.915 local terms energy: -405.396074 where: bonds (distance) C4'-P energy: -74.371 bonds (distance) P-C4' energy: -69.772 flat angles C4'-P-C4' energy: -90.635 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -110.683 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1351.689793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.689793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.500478 (E_RNA) where: Base-Base interactions energy: -964.223 where: short stacking energy: -395.312 Base-Backbone interact. energy: -3.047 local terms energy: -389.229611 where: bonds (distance) C4'-P energy: -76.771 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -78.028 flat angles P-C4'-P energy: -58.462 tors. eta vs tors. theta energy: -111.380 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1340.782793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.782793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.397450 (E_RNA) where: Base-Base interactions energy: -966.923 where: short stacking energy: -403.782 Base-Backbone interact. energy: -1.767 local terms energy: -380.707761 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -79.271 flat angles C4'-P-C4' energy: -81.947 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -112.971 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1277.641728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.641728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.139203 (E_RNA) where: Base-Base interactions energy: -906.533 where: short stacking energy: -353.305 Base-Backbone interact. energy: -2.115 local terms energy: -371.491737 where: bonds (distance) C4'-P energy: -74.126 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -85.204 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1250.170664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.170664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.881401 (E_RNA) where: Base-Base interactions energy: -900.520 where: short stacking energy: -349.704 Base-Backbone interact. energy: -0.144 local terms energy: -352.217779 where: bonds (distance) C4'-P energy: -59.794 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -84.925 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -96.413 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1169.269310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.269310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.696822 (E_RNA) where: Base-Base interactions energy: -834.042 where: short stacking energy: -323.675 Base-Backbone interact. energy: -0.180 local terms energy: -347.475677 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -64.941 flat angles C4'-P-C4' energy: -79.376 flat angles P-C4'-P energy: -62.521 tors. eta vs tors. theta energy: -88.351 Dist. restrs. and SS energy: 12.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1135.611535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.611535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.800208 (E_RNA) where: Base-Base interactions energy: -806.579 where: short stacking energy: -321.840 Base-Backbone interact. energy: 0.522 local terms energy: -333.743494 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -71.385 flat angles C4'-P-C4' energy: -76.249 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -92.512 Dist. restrs. and SS energy: 4.189 (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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1008.639300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.639300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.942674 (E_RNA) where: Base-Base interactions energy: -693.962 where: short stacking energy: -262.837 Base-Backbone interact. energy: -3.750 local terms energy: -323.230625 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -75.642 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -84.978 Dist. restrs. and SS energy: 12.303 (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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1451.120840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.120840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.448023 (E_RNA) where: Base-Base interactions energy: -1018.541 where: short stacking energy: -437.942 Base-Backbone interact. energy: -3.353 local terms energy: -433.553838 where: bonds (distance) C4'-P energy: -74.863 bonds (distance) P-C4' energy: -77.797 flat angles C4'-P-C4' energy: -82.211 flat angles P-C4'-P energy: -66.541 tors. eta vs tors. theta energy: -132.142 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1438.434123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.434123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.163341 (E_RNA) where: Base-Base interactions energy: -1026.280 where: short stacking energy: -423.001 Base-Backbone interact. energy: 2.751 local terms energy: -419.634010 where: bonds (distance) C4'-P energy: -60.135 bonds (distance) P-C4' energy: -89.028 flat angles C4'-P-C4' energy: -92.501 flat angles P-C4'-P energy: -63.459 tors. eta vs tors. theta energy: -114.511 Dist. restrs. and SS energy: 4.729 (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: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1399.875401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.875401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.466563 (E_RNA) where: Base-Base interactions energy: -995.411 where: short stacking energy: -416.206 Base-Backbone interact. energy: 1.853 local terms energy: -406.908773 where: bonds (distance) C4'-P energy: -70.154 bonds (distance) P-C4' energy: -75.460 flat angles C4'-P-C4' energy: -86.577 flat angles P-C4'-P energy: -61.220 tors. eta vs tors. theta energy: -113.498 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1360.484545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.484545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.225597 (E_RNA) where: Base-Base interactions energy: -976.367 where: short stacking energy: -402.914 Base-Backbone interact. energy: 7.880 local terms energy: -401.738490 where: bonds (distance) C4'-P energy: -81.120 bonds (distance) P-C4' energy: -66.648 flat angles C4'-P-C4' energy: -83.635 flat angles P-C4'-P energy: -53.104 tors. eta vs tors. theta energy: -117.232 Dist. restrs. and SS energy: 9.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1324.420372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.420372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.874819 (E_RNA) where: Base-Base interactions energy: -946.298 where: short stacking energy: -385.446 Base-Backbone interact. energy: -0.284 local terms energy: -379.292857 where: bonds (distance) C4'-P energy: -68.994 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -84.944 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -108.154 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1272.748615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.748615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.865451 (E_RNA) where: Base-Base interactions energy: -940.442 where: short stacking energy: -364.818 Base-Backbone interact. energy: 0.023 local terms energy: -334.446772 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -81.522 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -96.785 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1221.071927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.071927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.170606 (E_RNA) where: Base-Base interactions energy: -888.298 where: short stacking energy: -363.310 Base-Backbone interact. energy: 0.286 local terms energy: -338.158248 where: bonds (distance) C4'-P energy: -60.619 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -75.136 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -97.934 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1214.719401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.719401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.814330 (E_RNA) where: Base-Base interactions energy: -869.801 where: short stacking energy: -350.365 Base-Backbone interact. energy: -0.932 local terms energy: -346.081419 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -60.288 flat angles C4'-P-C4' energy: -71.645 flat angles P-C4'-P energy: -60.491 tors. eta vs tors. theta energy: -100.244 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: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1123.139183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.139183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.666545 (E_RNA) where: Base-Base interactions energy: -815.409 where: short stacking energy: -324.799 Base-Backbone interact. energy: -0.215 local terms energy: -318.041764 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -72.457 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -86.516 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -963.490510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.490510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.664888 (E_RNA) where: Base-Base interactions energy: -695.384 where: short stacking energy: -274.611 Base-Backbone interact. energy: 3.775 local terms energy: -293.056453 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -74.002 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -68.341 Dist. restrs. and SS energy: 21.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1454.315642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.315642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.252928 (E_RNA) where: Base-Base interactions energy: -1014.590 where: short stacking energy: -424.708 Base-Backbone interact. energy: 2.337 local terms energy: -444.999827 where: bonds (distance) C4'-P energy: -75.411 bonds (distance) P-C4' energy: -86.742 flat angles C4'-P-C4' energy: -89.591 flat angles P-C4'-P energy: -66.414 tors. eta vs tors. theta energy: -126.842 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: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1452.303449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.303449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.125372 (E_RNA) where: Base-Base interactions energy: -1033.852 where: short stacking energy: -435.783 Base-Backbone interact. energy: 0.367 local terms energy: -422.639738 where: bonds (distance) C4'-P energy: -67.239 bonds (distance) P-C4' energy: -81.394 flat angles C4'-P-C4' energy: -94.885 flat angles P-C4'-P energy: -51.660 tors. eta vs tors. theta energy: -127.461 Dist. restrs. and SS energy: 3.822 (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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1402.448778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.448778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.427912 (E_RNA) where: Base-Base interactions energy: -992.765 where: short stacking energy: -411.460 Base-Backbone interact. energy: 1.597 local terms energy: -412.259879 where: bonds (distance) C4'-P energy: -66.721 bonds (distance) P-C4' energy: -73.857 flat angles C4'-P-C4' energy: -86.387 flat angles P-C4'-P energy: -61.933 tors. eta vs tors. theta energy: -123.362 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1359.350219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.350219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.271583 (E_RNA) where: Base-Base interactions energy: -972.584 where: short stacking energy: -405.703 Base-Backbone interact. energy: -1.713 local terms energy: -393.974001 where: bonds (distance) C4'-P energy: -67.428 bonds (distance) P-C4' energy: -73.693 flat angles C4'-P-C4' energy: -84.926 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -120.106 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1337.759397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.759397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.403162 (E_RNA) where: Base-Base interactions energy: -960.160 where: short stacking energy: -374.982 Base-Backbone interact. energy: 4.413 local terms energy: -383.656924 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -67.555 flat angles C4'-P-C4' energy: -75.168 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -116.682 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: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1300.843653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.843653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.914673 (E_RNA) where: Base-Base interactions energy: -934.168 where: short stacking energy: -384.158 Base-Backbone interact. energy: -2.179 local terms energy: -369.567931 where: bonds (distance) C4'-P energy: -66.794 bonds (distance) P-C4' energy: -78.027 flat angles C4'-P-C4' energy: -75.675 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -105.799 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1256.533777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.533777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.141509 (E_RNA) where: Base-Base interactions energy: -917.116 where: short stacking energy: -379.103 Base-Backbone interact. energy: 1.552 local terms energy: -350.577927 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -75.634 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -105.609 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1250.081541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.081541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.726789 (E_RNA) where: Base-Base interactions energy: -885.103 where: short stacking energy: -352.097 Base-Backbone interact. energy: -1.621 local terms energy: -366.003117 where: bonds (distance) C4'-P energy: -66.216 bonds (distance) P-C4' energy: -72.246 flat angles C4'-P-C4' energy: -82.399 flat angles P-C4'-P energy: -48.663 tors. eta vs tors. theta energy: -96.479 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1111.899667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.899667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.700021 (E_RNA) where: Base-Base interactions energy: -824.498 where: short stacking energy: -337.102 Base-Backbone interact. energy: 4.648 local terms energy: -297.849899 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -85.748 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: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -982.574808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.574808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.618831 (E_RNA) where: Base-Base interactions energy: -696.969 where: short stacking energy: -251.346 Base-Backbone interact. energy: -2.625 local terms energy: -293.025407 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -60.431 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -63.625 Dist. restrs. and SS energy: 10.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1472.625504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.625504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.280657 (E_RNA) where: Base-Base interactions energy: -1050.038 where: short stacking energy: -433.225 Base-Backbone interact. energy: -3.178 local terms energy: -423.064135 where: bonds (distance) C4'-P energy: -72.197 bonds (distance) P-C4' energy: -79.464 flat angles C4'-P-C4' energy: -93.019 flat angles P-C4'-P energy: -53.065 tors. eta vs tors. theta energy: -125.318 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: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1449.260574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.260574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.312477 (E_RNA) where: Base-Base interactions energy: -1019.394 where: short stacking energy: -429.657 Base-Backbone interact. energy: -0.307 local terms energy: -433.611993 where: bonds (distance) C4'-P energy: -75.373 bonds (distance) P-C4' energy: -82.442 flat angles C4'-P-C4' energy: -90.744 flat angles P-C4'-P energy: -58.762 tors. eta vs tors. theta energy: -126.291 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1434.639937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.639937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.478441 (E_RNA) where: Base-Base interactions energy: -1016.917 where: short stacking energy: -422.296 Base-Backbone interact. energy: 1.440 local terms energy: -420.001913 where: bonds (distance) C4'-P energy: -74.681 bonds (distance) P-C4' energy: -76.510 flat angles C4'-P-C4' energy: -89.091 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -127.608 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: 103 Temperature: 1.050000 Total energy: -1382.690499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.690499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.760463 (E_RNA) where: Base-Base interactions energy: -993.205 where: short stacking energy: -397.833 Base-Backbone interact. energy: 0.103 local terms energy: -396.658449 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -77.944 flat angles C4'-P-C4' energy: -84.083 flat angles P-C4'-P energy: -57.115 tors. eta vs tors. theta energy: -119.548 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1342.464129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.464129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.126683 (E_RNA) where: Base-Base interactions energy: -964.085 where: short stacking energy: -389.250 Base-Backbone interact. energy: 3.545 local terms energy: -383.586681 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -77.219 flat angles C4'-P-C4' energy: -80.542 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -115.761 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1281.217173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.217173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.397145 (E_RNA) where: Base-Base interactions energy: -931.656 where: short stacking energy: -366.212 Base-Backbone interact. energy: 2.479 local terms energy: -354.219695 where: bonds (distance) C4'-P energy: -64.295 bonds (distance) P-C4' energy: -67.482 flat angles C4'-P-C4' energy: -78.006 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -111.737 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: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1240.977741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.977741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.861453 (E_RNA) where: Base-Base interactions energy: -883.955 where: short stacking energy: -364.038 Base-Backbone interact. energy: -2.742 local terms energy: -359.164722 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -75.391 flat angles P-C4'-P energy: -50.907 tors. eta vs tors. theta energy: -112.336 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1228.743612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.743612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.338488 (E_RNA) where: Base-Base interactions energy: -886.666 where: short stacking energy: -366.104 Base-Backbone interact. energy: -0.253 local terms energy: -344.419666 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -64.175 flat angles C4'-P-C4' energy: -74.755 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -106.174 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: 103 Temperature: 1.300000 Total energy: -1107.099604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.099604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.825555 (E_RNA) where: Base-Base interactions energy: -787.955 where: short stacking energy: -303.847 Base-Backbone interact. energy: 4.914 local terms energy: -331.784835 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -95.450 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1037.037663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.037663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.791781 (E_RNA) where: Base-Base interactions energy: -755.323 where: short stacking energy: -307.743 Base-Backbone interact. energy: 0.328 local terms energy: -293.797130 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -62.570 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -81.869 Dist. restrs. and SS energy: 11.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1472.287744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.287744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.654965 (E_RNA) where: Base-Base interactions energy: -1032.185 where: short stacking energy: -432.078 Base-Backbone interact. energy: -2.919 local terms energy: -439.551283 where: bonds (distance) C4'-P energy: -67.012 bonds (distance) P-C4' energy: -86.956 flat angles C4'-P-C4' energy: -93.839 flat angles P-C4'-P energy: -65.045 tors. eta vs tors. theta energy: -126.698 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: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1450.190986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.190986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.754762 (E_RNA) where: Base-Base interactions energy: -1028.101 where: short stacking energy: -429.754 Base-Backbone interact. energy: 8.540 local terms energy: -433.194171 where: bonds (distance) C4'-P energy: -79.217 bonds (distance) P-C4' energy: -71.022 flat angles C4'-P-C4' energy: -94.419 flat angles P-C4'-P energy: -63.201 tors. eta vs tors. theta energy: -125.336 Dist. restrs. and SS energy: 2.564 (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: 104 Temperature: 1.000000 Total energy: -1408.581002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.581002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.498377 (E_RNA) where: Base-Base interactions energy: -988.829 where: short stacking energy: -408.269 Base-Backbone interact. energy: -3.638 local terms energy: -423.031403 where: bonds (distance) C4'-P energy: -78.787 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -85.274 flat angles P-C4'-P energy: -60.726 tors. eta vs tors. theta energy: -120.645 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1374.526032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.526032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.164242 (E_RNA) where: Base-Base interactions energy: -987.990 where: short stacking energy: -416.591 Base-Backbone interact. energy: -3.009 local terms energy: -384.165318 where: bonds (distance) C4'-P energy: -59.424 bonds (distance) P-C4' energy: -64.996 flat angles C4'-P-C4' energy: -80.537 flat angles P-C4'-P energy: -54.847 tors. eta vs tors. theta energy: -124.361 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1333.138366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.138366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.404954 (E_RNA) where: Base-Base interactions energy: -947.194 where: short stacking energy: -373.618 Base-Backbone interact. energy: -6.217 local terms energy: -381.994461 where: bonds (distance) C4'-P energy: -62.874 bonds (distance) P-C4' energy: -74.618 flat angles C4'-P-C4' energy: -85.254 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -106.761 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1278.501858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.501858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.050678 (E_RNA) where: Base-Base interactions energy: -915.092 where: short stacking energy: -357.102 Base-Backbone interact. energy: 0.582 local terms energy: -371.540647 where: bonds (distance) C4'-P energy: -67.615 bonds (distance) P-C4' energy: -70.392 flat angles C4'-P-C4' energy: -80.714 flat angles P-C4'-P energy: -56.257 tors. eta vs tors. theta energy: -96.562 Dist. restrs. and SS energy: 7.549 (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: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1266.645400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.645400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.725824 (E_RNA) where: Base-Base interactions energy: -907.004 where: short stacking energy: -374.796 Base-Backbone interact. energy: -0.953 local terms energy: -362.769310 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -67.301 flat angles C4'-P-C4' energy: -84.052 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -103.219 Dist. restrs. and SS energy: 4.080 (S_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: 104 Temperature: 1.250000 Total energy: -1232.759005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.759005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.382327 (E_RNA) where: Base-Base interactions energy: -880.394 where: short stacking energy: -355.446 Base-Backbone interact. energy: 2.309 local terms energy: -358.297040 where: bonds (distance) C4'-P energy: -62.103 bonds (distance) P-C4' energy: -74.012 flat angles C4'-P-C4' energy: -71.896 flat angles P-C4'-P energy: -46.290 tors. eta vs tors. theta energy: -103.996 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: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1104.957063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.957063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.477223 (E_RNA) where: Base-Base interactions energy: -788.265 where: short stacking energy: -299.058 Base-Backbone interact. energy: 0.772 local terms energy: -325.984394 where: bonds (distance) C4'-P energy: -63.490 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -74.465 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -80.866 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1028.748235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.748235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.236697 (E_RNA) where: Base-Base interactions energy: -729.733 where: short stacking energy: -294.126 Base-Backbone interact. energy: -2.502 local terms energy: -306.001410 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -67.042 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -79.395 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: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1463.245230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.245230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.847564 (E_RNA) where: Base-Base interactions energy: -1026.405 where: short stacking energy: -449.694 Base-Backbone interact. energy: -3.390 local terms energy: -437.052501 where: bonds (distance) C4'-P energy: -77.972 bonds (distance) P-C4' energy: -76.954 flat angles C4'-P-C4' energy: -92.947 flat angles P-C4'-P energy: -64.965 tors. eta vs tors. theta energy: -124.216 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1428.323599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.323599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.815639 (E_RNA) where: Base-Base interactions energy: -1008.247 where: short stacking energy: -411.683 Base-Backbone interact. energy: -3.176 local terms energy: -422.392787 where: bonds (distance) C4'-P energy: -77.916 bonds (distance) P-C4' energy: -82.668 flat angles C4'-P-C4' energy: -87.915 flat angles P-C4'-P energy: -56.255 tors. eta vs tors. theta energy: -117.639 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1398.312412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.312412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.598626 (E_RNA) where: Base-Base interactions energy: -983.973 where: short stacking energy: -397.568 Base-Backbone interact. energy: -3.005 local terms energy: -414.620920 where: bonds (distance) C4'-P energy: -77.665 bonds (distance) P-C4' energy: -82.794 flat angles C4'-P-C4' energy: -83.087 flat angles P-C4'-P energy: -58.653 tors. eta vs tors. theta energy: -112.423 Dist. restrs. and SS energy: 3.286 (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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1381.120551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.120551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.169183 (E_RNA) where: Base-Base interactions energy: -981.028 where: short stacking energy: -408.666 Base-Backbone interact. energy: 0.304 local terms energy: -401.445783 where: bonds (distance) C4'-P energy: -60.410 bonds (distance) P-C4' energy: -83.453 flat angles C4'-P-C4' energy: -85.925 flat angles P-C4'-P energy: -56.414 tors. eta vs tors. theta energy: -115.243 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1310.050369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.050369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.466324 (E_RNA) where: Base-Base interactions energy: -914.276 where: short stacking energy: -362.021 Base-Backbone interact. energy: -0.408 local terms energy: -396.782391 where: bonds (distance) C4'-P energy: -69.352 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -89.863 flat angles P-C4'-P energy: -61.625 tors. eta vs tors. theta energy: -113.312 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1310.708582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.708582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.980689 (E_RNA) where: Base-Base interactions energy: -947.313 where: short stacking energy: -376.681 Base-Backbone interact. energy: 3.463 local terms energy: -369.131448 where: bonds (distance) C4'-P energy: -74.689 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -83.657 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -104.116 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1239.718273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.718273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.991379 (E_RNA) where: Base-Base interactions energy: -884.990 where: short stacking energy: -350.517 Base-Backbone interact. energy: 2.596 local terms energy: -362.596826 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -70.103 flat angles C4'-P-C4' energy: -75.716 flat angles P-C4'-P energy: -54.571 tors. eta vs tors. theta energy: -93.429 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1245.078481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.078481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.522869 (E_RNA) where: Base-Base interactions energy: -891.286 where: short stacking energy: -354.484 Base-Backbone interact. energy: -1.136 local terms energy: -356.101047 where: bonds (distance) C4'-P energy: -77.841 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -81.875 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -97.425 Dist. restrs. and SS energy: 3.444 (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: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1113.604804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.604804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.125896 (E_RNA) where: Base-Base interactions energy: -778.816 where: short stacking energy: -302.655 Base-Backbone interact. energy: -0.308 local terms energy: -340.001521 where: bonds (distance) C4'-P energy: -64.837 bonds (distance) P-C4' energy: -62.091 flat angles C4'-P-C4' energy: -74.854 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -100.460 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -986.891756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.891756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.589213 (E_RNA) where: Base-Base interactions energy: -706.737 where: short stacking energy: -289.031 Base-Backbone interact. energy: -2.023 local terms energy: -293.829204 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -78.970 Dist. restrs. and SS energy: 15.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1456.989424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.989424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.419251 (E_RNA) where: Base-Base interactions energy: -1032.185 where: short stacking energy: -422.610 Base-Backbone interact. energy: -2.572 local terms energy: -424.662445 where: bonds (distance) C4'-P energy: -68.772 bonds (distance) P-C4' energy: -77.595 flat angles C4'-P-C4' energy: -87.372 flat angles P-C4'-P energy: -65.472 tors. eta vs tors. theta energy: -125.450 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1439.482485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.482485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.762371 (E_RNA) where: Base-Base interactions energy: -1007.180 where: short stacking energy: -415.490 Base-Backbone interact. energy: -4.167 local terms energy: -436.415472 where: bonds (distance) C4'-P energy: -86.432 bonds (distance) P-C4' energy: -79.597 flat angles C4'-P-C4' energy: -89.391 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -125.359 Dist. restrs. and SS energy: 8.280 (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: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1422.230356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.230356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.037298 (E_RNA) where: Base-Base interactions energy: -1035.083 where: short stacking energy: -422.893 Base-Backbone interact. energy: 4.606 local terms energy: -393.560765 where: bonds (distance) C4'-P energy: -62.397 bonds (distance) P-C4' energy: -67.089 flat angles C4'-P-C4' energy: -87.736 flat angles P-C4'-P energy: -51.223 tors. eta vs tors. theta energy: -125.116 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1374.447836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.447836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.540990 (E_RNA) where: Base-Base interactions energy: -971.039 where: short stacking energy: -412.313 Base-Backbone interact. energy: -0.797 local terms energy: -404.705581 where: bonds (distance) C4'-P energy: -76.972 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -86.344 flat angles P-C4'-P energy: -54.785 tors. eta vs tors. theta energy: -118.974 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1320.619034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.619034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.336716 (E_RNA) where: Base-Base interactions energy: -960.239 where: short stacking energy: -382.343 Base-Backbone interact. energy: -0.807 local terms energy: -361.291349 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -71.520 flat angles P-C4'-P energy: -52.133 tors. eta vs tors. theta energy: -112.588 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1293.700918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.700918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.881706 (E_RNA) where: Base-Base interactions energy: -922.961 where: short stacking energy: -366.613 Base-Backbone interact. energy: 4.057 local terms energy: -376.978084 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -81.265 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -105.025 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: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1247.712691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.712691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.334005 (E_RNA) where: Base-Base interactions energy: -885.300 where: short stacking energy: -349.406 Base-Backbone interact. energy: -1.293 local terms energy: -364.741346 where: bonds (distance) C4'-P energy: -69.505 bonds (distance) P-C4' energy: -70.127 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -105.156 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: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1199.092411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.092411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.897552 (E_RNA) where: Base-Base interactions energy: -850.099 where: short stacking energy: -337.592 Base-Backbone interact. energy: -1.058 local terms energy: -352.740973 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -68.335 flat angles C4'-P-C4' energy: -72.251 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -95.280 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: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1127.716404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.716404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.319947 (E_RNA) where: Base-Base interactions energy: -805.719 where: short stacking energy: -335.332 Base-Backbone interact. energy: -3.144 local terms energy: -327.456732 where: bonds (distance) C4'-P energy: -63.014 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -64.459 flat angles P-C4'-P energy: -55.881 tors. eta vs tors. theta energy: -95.881 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1011.704464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.704464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.855072 (E_RNA) where: Base-Base interactions energy: -741.651 where: short stacking energy: -295.959 Base-Backbone interact. energy: 3.388 local terms energy: -286.591688 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -50.407 tors. eta vs tors. theta energy: -76.369 Dist. restrs. and SS energy: 13.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1469.622308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.622308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.616347 (E_RNA) where: Base-Base interactions energy: -1030.270 where: short stacking energy: -435.842 Base-Backbone interact. energy: 0.194 local terms energy: -443.539746 where: bonds (distance) C4'-P energy: -67.336 bonds (distance) P-C4' energy: -77.029 flat angles C4'-P-C4' energy: -94.671 flat angles P-C4'-P energy: -75.315 tors. eta vs tors. theta energy: -129.189 Dist. restrs. and SS energy: 3.994 (S_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: 107 Temperature: 0.950000 Total energy: -1433.976049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.976049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.056686 (E_RNA) where: Base-Base interactions energy: -1018.930 where: short stacking energy: -418.938 Base-Backbone interact. energy: -1.665 local terms energy: -424.462046 where: bonds (distance) C4'-P energy: -68.747 bonds (distance) P-C4' energy: -75.179 flat angles C4'-P-C4' energy: -92.320 flat angles P-C4'-P energy: -69.384 tors. eta vs tors. theta energy: -118.831 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1419.108582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.108582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.404185 (E_RNA) where: Base-Base interactions energy: -1016.899 where: short stacking energy: -414.781 Base-Backbone interact. energy: 5.007 local terms energy: -408.511905 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -84.144 flat angles C4'-P-C4' energy: -76.167 flat angles P-C4'-P energy: -57.085 tors. eta vs tors. theta energy: -124.289 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1335.443397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.443397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.204806 (E_RNA) where: Base-Base interactions energy: -962.879 where: short stacking energy: -391.595 Base-Backbone interact. energy: 1.212 local terms energy: -375.537910 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -84.119 flat angles P-C4'-P energy: -55.586 tors. eta vs tors. theta energy: -103.963 Dist. restrs. and SS energy: 1.761 (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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1359.839285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.839285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.767182 (E_RNA) where: Base-Base interactions energy: -962.265 where: short stacking energy: -401.803 Base-Backbone interact. energy: -1.886 local terms energy: -396.615807 where: bonds (distance) C4'-P energy: -64.511 bonds (distance) P-C4' energy: -69.650 flat angles C4'-P-C4' energy: -81.366 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -122.135 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1271.338588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.338588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.316143 (E_RNA) where: Base-Base interactions energy: -894.319 where: short stacking energy: -358.895 Base-Backbone interact. energy: 4.050 local terms energy: -384.046849 where: bonds (distance) C4'-P energy: -70.605 bonds (distance) P-C4' energy: -74.123 flat angles C4'-P-C4' energy: -80.538 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -108.094 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1265.625570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.625570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.004329 (E_RNA) where: Base-Base interactions energy: -894.007 where: short stacking energy: -373.447 Base-Backbone interact. energy: 5.986 local terms energy: -382.983408 where: bonds (distance) C4'-P energy: -74.657 bonds (distance) P-C4' energy: -68.472 flat angles C4'-P-C4' energy: -76.756 flat angles P-C4'-P energy: -56.753 tors. eta vs tors. theta energy: -106.345 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1208.907238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.907238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.239694 (E_RNA) where: Base-Base interactions energy: -868.200 where: short stacking energy: -346.669 Base-Backbone interact. energy: -2.690 local terms energy: -340.349781 where: bonds (distance) C4'-P energy: -68.848 bonds (distance) P-C4' energy: -67.522 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -44.556 tors. eta vs tors. theta energy: -90.354 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1133.324154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.324154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.366116 (E_RNA) where: Base-Base interactions energy: -791.692 where: short stacking energy: -295.700 Base-Backbone interact. energy: -1.039 local terms energy: -342.635152 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -76.048 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -85.015 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1001.367527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.367527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.979766 (E_RNA) where: Base-Base interactions energy: -697.562 where: short stacking energy: -283.276 Base-Backbone interact. energy: 1.536 local terms energy: -314.954457 where: bonds (distance) C4'-P energy: -78.074 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -74.594 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1481.919146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.919146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.884359 (E_RNA) where: Base-Base interactions energy: -1042.184 where: short stacking energy: -448.094 Base-Backbone interact. energy: -2.269 local terms energy: -440.431645 where: bonds (distance) C4'-P energy: -75.077 bonds (distance) P-C4' energy: -75.185 flat angles C4'-P-C4' energy: -97.129 flat angles P-C4'-P energy: -63.199 tors. eta vs tors. theta energy: -129.842 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1426.635086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.635086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.612400 (E_RNA) where: Base-Base interactions energy: -1034.212 where: short stacking energy: -417.635 Base-Backbone interact. energy: -1.275 local terms energy: -402.125313 where: bonds (distance) C4'-P energy: -65.470 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -89.978 flat angles P-C4'-P energy: -66.026 tors. eta vs tors. theta energy: -123.907 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1406.976621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.976621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.462257 (E_RNA) where: Base-Base interactions energy: -992.970 where: short stacking energy: -401.742 Base-Backbone interact. energy: 6.818 local terms energy: -421.309670 where: bonds (distance) C4'-P energy: -70.873 bonds (distance) P-C4' energy: -78.083 flat angles C4'-P-C4' energy: -80.795 flat angles P-C4'-P energy: -67.050 tors. eta vs tors. theta energy: -124.510 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1348.663570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.663570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.024761 (E_RNA) where: Base-Base interactions energy: -959.008 where: short stacking energy: -389.485 Base-Backbone interact. energy: -4.428 local terms energy: -387.589150 where: bonds (distance) C4'-P energy: -73.248 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -78.341 flat angles P-C4'-P energy: -54.838 tors. eta vs tors. theta energy: -116.121 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1350.954062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.954062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.474851 (E_RNA) where: Base-Base interactions energy: -949.751 where: short stacking energy: -382.062 Base-Backbone interact. energy: -3.307 local terms energy: -398.416498 where: bonds (distance) C4'-P energy: -65.803 bonds (distance) P-C4' energy: -74.819 flat angles C4'-P-C4' energy: -89.130 flat angles P-C4'-P energy: -54.603 tors. eta vs tors. theta energy: -114.061 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1307.011383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.011383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.077554 (E_RNA) where: Base-Base interactions energy: -938.381 where: short stacking energy: -382.644 Base-Backbone interact. energy: -1.708 local terms energy: -369.988429 where: bonds (distance) C4'-P energy: -65.337 bonds (distance) P-C4' energy: -62.977 flat angles C4'-P-C4' energy: -85.154 flat angles P-C4'-P energy: -45.727 tors. eta vs tors. theta energy: -110.794 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: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1243.427084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.427084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.428808 (E_RNA) where: Base-Base interactions energy: -903.571 where: short stacking energy: -348.107 Base-Backbone interact. energy: -0.291 local terms energy: -344.566814 where: bonds (distance) C4'-P energy: -73.753 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -77.218 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -94.871 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: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1199.085599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.085599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.070518 (E_RNA) where: Base-Base interactions energy: -848.665 where: short stacking energy: -345.059 Base-Backbone interact. energy: 0.804 local terms energy: -354.209877 where: bonds (distance) C4'-P energy: -72.656 bonds (distance) P-C4' energy: -65.086 flat angles C4'-P-C4' energy: -76.233 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -99.818 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: 108 Temperature: 1.300000 Total energy: -1113.078334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.078334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.351654 (E_RNA) where: Base-Base interactions energy: -793.121 where: short stacking energy: -301.689 Base-Backbone interact. energy: 1.309 local terms energy: -325.539442 where: bonds (distance) C4'-P energy: -59.708 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -73.122 flat angles P-C4'-P energy: -50.893 tors. eta vs tors. theta energy: -89.119 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: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1044.659200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.659200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.169112 (E_RNA) where: Base-Base interactions energy: -757.862 where: short stacking energy: -295.158 Base-Backbone interact. energy: -0.381 local terms energy: -293.926509 where: bonds (distance) C4'-P energy: -63.492 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -82.278 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1462.087792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.087792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.111489 (E_RNA) where: Base-Base interactions energy: -1031.796 where: short stacking energy: -429.620 Base-Backbone interact. energy: -0.869 local terms energy: -433.446921 where: bonds (distance) C4'-P energy: -67.324 bonds (distance) P-C4' energy: -73.596 flat angles C4'-P-C4' energy: -96.837 flat angles P-C4'-P energy: -70.540 tors. eta vs tors. theta energy: -125.150 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: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1427.441935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.441935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.366850 (E_RNA) where: Base-Base interactions energy: -1006.958 where: short stacking energy: -414.780 Base-Backbone interact. energy: 0.488 local terms energy: -422.896808 where: bonds (distance) C4'-P energy: -70.882 bonds (distance) P-C4' energy: -80.730 flat angles C4'-P-C4' energy: -87.979 flat angles P-C4'-P energy: -63.376 tors. eta vs tors. theta energy: -119.930 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1382.733635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.733635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.010852 (E_RNA) where: Base-Base interactions energy: -977.785 where: short stacking energy: -395.585 Base-Backbone interact. energy: -3.295 local terms energy: -409.930604 where: bonds (distance) C4'-P energy: -70.798 bonds (distance) P-C4' energy: -81.557 flat angles C4'-P-C4' energy: -95.127 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -114.595 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1385.608787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.608787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.622115 (E_RNA) where: Base-Base interactions energy: -988.236 where: short stacking energy: -400.452 Base-Backbone interact. energy: -1.772 local terms energy: -396.614089 where: bonds (distance) C4'-P energy: -71.474 bonds (distance) P-C4' energy: -68.136 flat angles C4'-P-C4' energy: -87.172 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -123.574 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1343.551047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.551047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.267822 (E_RNA) where: Base-Base interactions energy: -949.547 where: short stacking energy: -387.741 Base-Backbone interact. energy: 1.882 local terms energy: -402.602362 where: bonds (distance) C4'-P energy: -78.518 bonds (distance) P-C4' energy: -73.159 flat angles C4'-P-C4' energy: -75.300 flat angles P-C4'-P energy: -60.855 tors. eta vs tors. theta energy: -114.770 Dist. restrs. and SS energy: 6.717 (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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1290.124303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.124303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.969225 (E_RNA) where: Base-Base interactions energy: -937.090 where: short stacking energy: -388.514 Base-Backbone interact. energy: -0.848 local terms energy: -356.031222 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -73.469 flat angles C4'-P-C4' energy: -79.881 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -103.571 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: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1284.031414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.031414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.365108 (E_RNA) where: Base-Base interactions energy: -920.763 where: short stacking energy: -370.878 Base-Backbone interact. energy: 7.164 local terms energy: -372.766298 where: bonds (distance) C4'-P energy: -73.297 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -80.837 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -112.928 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: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1207.630677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.630677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.072764 (E_RNA) where: Base-Base interactions energy: -863.175 where: short stacking energy: -351.490 Base-Backbone interact. energy: -0.310 local terms energy: -348.588429 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -67.312 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -61.335 tors. eta vs tors. theta energy: -96.628 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1132.567880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.567880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.695933 (E_RNA) where: Base-Base interactions energy: -807.978 where: short stacking energy: -327.706 Base-Backbone interact. energy: -0.399 local terms energy: -331.319160 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -43.976 tors. eta vs tors. theta energy: -92.567 Dist. restrs. and SS energy: 7.128 (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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1061.194235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.194235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.883326 (E_RNA) where: Base-Base interactions energy: -747.112 where: short stacking energy: -291.362 Base-Backbone interact. energy: -3.014 local terms energy: -324.758113 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -76.913 Dist. restrs. and SS energy: 13.689 (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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1456.422927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.422927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.507187 (E_RNA) where: Base-Base interactions energy: -1022.300 where: short stacking energy: -430.591 Base-Backbone interact. energy: -1.064 local terms energy: -437.142664 where: bonds (distance) C4'-P energy: -83.583 bonds (distance) P-C4' energy: -82.324 flat angles C4'-P-C4' energy: -86.995 flat angles P-C4'-P energy: -58.733 tors. eta vs tors. theta energy: -125.507 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1439.284047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.284047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.431725 (E_RNA) where: Base-Base interactions energy: -1019.530 where: short stacking energy: -425.672 Base-Backbone interact. energy: -1.931 local terms energy: -419.970587 where: bonds (distance) C4'-P energy: -71.202 bonds (distance) P-C4' energy: -83.304 flat angles C4'-P-C4' energy: -77.218 flat angles P-C4'-P energy: -64.340 tors. eta vs tors. theta energy: -123.905 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1389.981117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.981117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.862613 (E_RNA) where: Base-Base interactions energy: -990.488 where: short stacking energy: -403.853 Base-Backbone interact. energy: -3.198 local terms energy: -406.176349 where: bonds (distance) C4'-P energy: -70.445 bonds (distance) P-C4' energy: -68.049 flat angles C4'-P-C4' energy: -88.151 flat angles P-C4'-P energy: -59.421 tors. eta vs tors. theta energy: -120.111 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1376.395683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.395683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.266207 (E_RNA) where: Base-Base interactions energy: -975.952 where: short stacking energy: -405.234 Base-Backbone interact. energy: -0.247 local terms energy: -401.067009 where: bonds (distance) C4'-P energy: -71.078 bonds (distance) P-C4' energy: -71.703 flat angles C4'-P-C4' energy: -83.328 flat angles P-C4'-P energy: -64.740 tors. eta vs tors. theta energy: -110.217 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1326.547108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.547108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.165581 (E_RNA) where: Base-Base interactions energy: -943.231 where: short stacking energy: -389.053 Base-Backbone interact. energy: -1.876 local terms energy: -385.058875 where: bonds (distance) C4'-P energy: -78.638 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -81.117 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -113.732 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1306.055917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.055917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.341957 (E_RNA) where: Base-Base interactions energy: -945.502 where: short stacking energy: -385.117 Base-Backbone interact. energy: 4.007 local terms energy: -366.846832 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -71.234 flat angles C4'-P-C4' energy: -76.706 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -111.221 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: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1248.412065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.412065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.909076 (E_RNA) where: Base-Base interactions energy: -877.041 where: short stacking energy: -360.612 Base-Backbone interact. energy: -1.122 local terms energy: -374.745980 where: bonds (distance) C4'-P energy: -73.021 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -81.626 flat angles P-C4'-P energy: -53.568 tors. eta vs tors. theta energy: -104.833 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1182.582334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.582334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.061821 (E_RNA) where: Base-Base interactions energy: -840.488 where: short stacking energy: -329.307 Base-Backbone interact. energy: 0.571 local terms energy: -346.144207 where: bonds (distance) C4'-P energy: -65.974 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -80.568 flat angles P-C4'-P energy: -55.102 tors. eta vs tors. theta energy: -87.396 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: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1167.277184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.277184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.377208 (E_RNA) where: Base-Base interactions energy: -835.976 where: short stacking energy: -339.917 Base-Backbone interact. energy: 0.048 local terms energy: -343.449457 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -77.472 flat angles C4'-P-C4' energy: -69.163 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -93.250 Dist. restrs. and SS energy: 12.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1128.987559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.987559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.020848 (E_RNA) where: Base-Base interactions energy: -794.092 where: short stacking energy: -317.310 Base-Backbone interact. energy: 0.675 local terms energy: -339.603753 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -80.147 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -90.341 Dist. restrs. and SS energy: 4.033 (S_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: 111 Temperature: 0.900000 Total energy: -1456.721144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.721144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.553549 (E_RNA) where: Base-Base interactions energy: -1030.907 where: short stacking energy: -432.999 Base-Backbone interact. energy: -0.252 local terms energy: -429.393832 where: bonds (distance) C4'-P energy: -66.050 bonds (distance) P-C4' energy: -69.556 flat angles C4'-P-C4' energy: -99.596 flat angles P-C4'-P energy: -68.995 tors. eta vs tors. theta energy: -125.197 Dist. restrs. and SS energy: 3.832 (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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1445.860011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.860011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.259488 (E_RNA) where: Base-Base interactions energy: -1026.053 where: short stacking energy: -424.792 Base-Backbone interact. energy: 3.141 local terms energy: -423.347683 where: bonds (distance) C4'-P energy: -79.139 bonds (distance) P-C4' energy: -75.010 flat angles C4'-P-C4' energy: -83.493 flat angles P-C4'-P energy: -64.699 tors. eta vs tors. theta energy: -121.006 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1386.709600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.709600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.788233 (E_RNA) where: Base-Base interactions energy: -981.724 where: short stacking energy: -391.823 Base-Backbone interact. energy: -2.291 local terms energy: -410.773473 where: bonds (distance) C4'-P energy: -85.847 bonds (distance) P-C4' energy: -76.352 flat angles C4'-P-C4' energy: -82.135 flat angles P-C4'-P energy: -60.402 tors. eta vs tors. theta energy: -106.038 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1412.175333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.175333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.631484 (E_RNA) where: Base-Base interactions energy: -1000.792 where: short stacking energy: -411.043 Base-Backbone interact. energy: 0.219 local terms energy: -413.058501 where: bonds (distance) C4'-P energy: -72.924 bonds (distance) P-C4' energy: -76.943 flat angles C4'-P-C4' energy: -87.268 flat angles P-C4'-P energy: -59.209 tors. eta vs tors. theta energy: -116.715 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1324.147070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.147070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.231142 (E_RNA) where: Base-Base interactions energy: -952.540 where: short stacking energy: -369.065 Base-Backbone interact. energy: 0.027 local terms energy: -376.718598 where: bonds (distance) C4'-P energy: -65.417 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -87.815 flat angles P-C4'-P energy: -58.922 tors. eta vs tors. theta energy: -103.274 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1289.225765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.225765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.354707 (E_RNA) where: Base-Base interactions energy: -916.817 where: short stacking energy: -363.496 Base-Backbone interact. energy: -1.107 local terms energy: -373.430390 where: bonds (distance) C4'-P energy: -67.311 bonds (distance) P-C4' energy: -63.058 flat angles C4'-P-C4' energy: -80.189 flat angles P-C4'-P energy: -56.601 tors. eta vs tors. theta energy: -106.270 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1250.507617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.507617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.220174 (E_RNA) where: Base-Base interactions energy: -894.419 where: short stacking energy: -354.532 Base-Backbone interact. energy: -1.152 local terms energy: -357.649274 where: bonds (distance) C4'-P energy: -71.133 bonds (distance) P-C4' energy: -75.490 flat angles C4'-P-C4' energy: -75.496 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -91.501 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1182.779308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.779308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.694794 (E_RNA) where: Base-Base interactions energy: -853.142 where: short stacking energy: -322.058 Base-Backbone interact. energy: -1.879 local terms energy: -333.673563 where: bonds (distance) C4'-P energy: -61.749 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -80.071 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -79.685 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1137.205798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.205798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.176458 (E_RNA) where: Base-Base interactions energy: -819.224 where: short stacking energy: -328.011 Base-Backbone interact. energy: 0.044 local terms energy: -330.997053 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -61.479 flat angles C4'-P-C4' energy: -81.790 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: 12.971 (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: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1135.196231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.196231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.097355 (E_RNA) where: Base-Base interactions energy: -810.819 where: short stacking energy: -325.586 Base-Backbone interact. energy: -2.762 local terms energy: -323.515852 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -72.247 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -86.588 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1438.950923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.950923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.113308 (E_RNA) where: Base-Base interactions energy: -1008.090 where: short stacking energy: -426.429 Base-Backbone interact. energy: -0.964 local terms energy: -433.059881 where: bonds (distance) C4'-P energy: -85.609 bonds (distance) P-C4' energy: -67.641 flat angles C4'-P-C4' energy: -88.964 flat angles P-C4'-P energy: -70.808 tors. eta vs tors. theta energy: -120.038 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: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1442.168439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.168439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.692103 (E_RNA) where: Base-Base interactions energy: -1017.751 where: short stacking energy: -418.802 Base-Backbone interact. energy: 4.700 local terms energy: -429.641757 where: bonds (distance) C4'-P energy: -75.960 bonds (distance) P-C4' energy: -80.336 flat angles C4'-P-C4' energy: -82.672 flat angles P-C4'-P energy: -61.113 tors. eta vs tors. theta energy: -129.560 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: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1397.342561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.342561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.906182 (E_RNA) where: Base-Base interactions energy: -999.164 where: short stacking energy: -415.281 Base-Backbone interact. energy: -0.323 local terms energy: -399.419443 where: bonds (distance) C4'-P energy: -71.257 bonds (distance) P-C4' energy: -74.186 flat angles C4'-P-C4' energy: -84.503 flat angles P-C4'-P energy: -50.544 tors. eta vs tors. theta energy: -118.930 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1346.750588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.750588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.908420 (E_RNA) where: Base-Base interactions energy: -945.122 where: short stacking energy: -396.762 Base-Backbone interact. energy: 0.834 local terms energy: -413.620032 where: bonds (distance) C4'-P energy: -71.442 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -89.923 flat angles P-C4'-P energy: -61.129 tors. eta vs tors. theta energy: -122.009 Dist. restrs. and SS energy: 11.158 (S_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: 112 Temperature: 1.100000 Total energy: -1323.873250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.873250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.583405 (E_RNA) where: Base-Base interactions energy: -941.649 where: short stacking energy: -377.372 Base-Backbone interact. energy: -1.428 local terms energy: -383.506709 where: bonds (distance) C4'-P energy: -71.243 bonds (distance) P-C4' energy: -63.828 flat angles C4'-P-C4' energy: -76.401 flat angles P-C4'-P energy: -62.941 tors. eta vs tors. theta energy: -109.094 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: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1305.341237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.341237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.290058 (E_RNA) where: Base-Base interactions energy: -934.772 where: short stacking energy: -374.117 Base-Backbone interact. energy: 0.485 local terms energy: -380.002997 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -81.327 flat angles C4'-P-C4' energy: -82.260 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -107.414 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1240.858712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.858712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.071049 (E_RNA) where: Base-Base interactions energy: -899.501 where: short stacking energy: -357.580 Base-Backbone interact. energy: -2.671 local terms energy: -341.898968 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -79.950 flat angles P-C4'-P energy: -51.700 tors. eta vs tors. theta energy: -96.416 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1205.809525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.809525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.517104 (E_RNA) where: Base-Base interactions energy: -865.664 where: short stacking energy: -324.976 Base-Backbone interact. energy: -0.219 local terms energy: -341.634411 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -68.569 flat angles P-C4'-P energy: -52.594 tors. eta vs tors. theta energy: -99.425 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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1143.870906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.870906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.221110 (E_RNA) where: Base-Base interactions energy: -813.372 where: short stacking energy: -314.755 Base-Backbone interact. energy: 2.074 local terms energy: -337.923859 where: bonds (distance) C4'-P energy: -60.873 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -78.661 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -94.631 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: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1116.284588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.284588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.643878 (E_RNA) where: Base-Base interactions energy: -799.186 where: short stacking energy: -308.960 Base-Backbone interact. energy: -2.623 local terms energy: -317.834918 where: bonds (distance) C4'-P energy: -63.009 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -78.593 Dist. restrs. and SS energy: 3.359 (S_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: 113 Temperature: 0.900000 Total energy: -1470.489627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.489627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.406540 (E_RNA) where: Base-Base interactions energy: -1027.114 where: short stacking energy: -430.794 Base-Backbone interact. energy: -0.600 local terms energy: -445.692440 where: bonds (distance) C4'-P energy: -86.623 bonds (distance) P-C4' energy: -81.933 flat angles C4'-P-C4' energy: -90.445 flat angles P-C4'-P energy: -65.948 tors. eta vs tors. theta energy: -120.742 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1454.243664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.243664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.882718 (E_RNA) where: Base-Base interactions energy: -1040.724 where: short stacking energy: -429.114 Base-Backbone interact. energy: 0.823 local terms energy: -414.981447 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -90.194 flat angles P-C4'-P energy: -66.573 tors. eta vs tors. theta energy: -120.279 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1404.371827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.371827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.970697 (E_RNA) where: Base-Base interactions energy: -1014.589 where: short stacking energy: -410.378 Base-Backbone interact. energy: 4.201 local terms energy: -398.582868 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -84.093 flat angles P-C4'-P energy: -65.530 tors. eta vs tors. theta energy: -122.940 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1363.886897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.886897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.530812 (E_RNA) where: Base-Base interactions energy: -961.760 where: short stacking energy: -392.822 Base-Backbone interact. energy: -2.999 local terms energy: -400.771499 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -76.485 flat angles C4'-P-C4' energy: -84.145 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -112.716 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1331.291604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.291604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.128310 (E_RNA) where: Base-Base interactions energy: -944.430 where: short stacking energy: -375.452 Base-Backbone interact. energy: 0.689 local terms energy: -395.386801 where: bonds (distance) C4'-P energy: -69.070 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -85.374 flat angles P-C4'-P energy: -59.578 tors. eta vs tors. theta energy: -109.067 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1299.858884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.858884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.357595 (E_RNA) where: Base-Base interactions energy: -920.085 where: short stacking energy: -390.305 Base-Backbone interact. energy: -0.978 local terms energy: -381.294400 where: bonds (distance) C4'-P energy: -65.608 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -85.578 flat angles P-C4'-P energy: -56.413 tors. eta vs tors. theta energy: -113.395 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1215.207789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.207789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.942223 (E_RNA) where: Base-Base interactions energy: -893.942 where: short stacking energy: -355.168 Base-Backbone interact. energy: -1.252 local terms energy: -325.748254 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -80.550 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -96.968 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1199.156480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.156480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.946341 (E_RNA) where: Base-Base interactions energy: -847.635 where: short stacking energy: -329.412 Base-Backbone interact. energy: -2.422 local terms energy: -351.889785 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -71.259 flat angles C4'-P-C4' energy: -78.881 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -91.382 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1130.357895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.357895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.851308 (E_RNA) where: Base-Base interactions energy: -814.255 where: short stacking energy: -337.868 Base-Backbone interact. energy: 0.074 local terms energy: -325.670089 where: bonds (distance) C4'-P energy: -65.695 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -73.177 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -92.077 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1109.022819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.022819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.488188 (E_RNA) where: Base-Base interactions energy: -799.008 where: short stacking energy: -316.467 Base-Backbone interact. energy: 0.957 local terms energy: -318.436665 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -72.738 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -90.973 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1466.511741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.511741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.001160 (E_RNA) where: Base-Base interactions energy: -1020.132 where: short stacking energy: -422.230 Base-Backbone interact. energy: -2.383 local terms energy: -446.486277 where: bonds (distance) C4'-P energy: -86.069 bonds (distance) P-C4' energy: -78.890 flat angles C4'-P-C4' energy: -89.274 flat angles P-C4'-P energy: -69.465 tors. eta vs tors. theta energy: -122.788 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: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1443.785356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.785356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.726074 (E_RNA) where: Base-Base interactions energy: -1024.699 where: short stacking energy: -427.743 Base-Backbone interact. energy: 3.588 local terms energy: -423.615247 where: bonds (distance) C4'-P energy: -69.866 bonds (distance) P-C4' energy: -76.159 flat angles C4'-P-C4' energy: -84.025 flat angles P-C4'-P energy: -69.666 tors. eta vs tors. theta energy: -123.900 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1407.640940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.640940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.668760 (E_RNA) where: Base-Base interactions energy: -979.691 where: short stacking energy: -409.637 Base-Backbone interact. energy: -0.141 local terms energy: -431.836627 where: bonds (distance) C4'-P energy: -77.580 bonds (distance) P-C4' energy: -79.510 flat angles C4'-P-C4' energy: -86.074 flat angles P-C4'-P energy: -65.560 tors. eta vs tors. theta energy: -123.112 Dist. restrs. and SS energy: 4.028 (S_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: 114 Temperature: 1.050000 Total energy: -1367.481513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.481513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.001838 (E_RNA) where: Base-Base interactions energy: -957.256 where: short stacking energy: -393.328 Base-Backbone interact. energy: -2.391 local terms energy: -410.354445 where: bonds (distance) C4'-P energy: -75.656 bonds (distance) P-C4' energy: -74.213 flat angles C4'-P-C4' energy: -86.160 flat angles P-C4'-P energy: -53.956 tors. eta vs tors. theta energy: -120.370 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1331.581103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.581103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.270723 (E_RNA) where: Base-Base interactions energy: -945.616 where: short stacking energy: -380.825 Base-Backbone interact. energy: -1.546 local terms energy: -386.108742 where: bonds (distance) C4'-P energy: -72.990 bonds (distance) P-C4' energy: -67.174 flat angles C4'-P-C4' energy: -81.673 flat angles P-C4'-P energy: -49.198 tors. eta vs tors. theta energy: -115.074 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: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1264.247516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.247516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.905519 (E_RNA) where: Base-Base interactions energy: -909.159 where: short stacking energy: -391.467 Base-Backbone interact. energy: 2.865 local terms energy: -368.612314 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -63.081 flat angles C4'-P-C4' energy: -80.346 flat angles P-C4'-P energy: -54.010 tors. eta vs tors. theta energy: -101.157 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1223.075421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.075421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.900492 (E_RNA) where: Base-Base interactions energy: -886.678 where: short stacking energy: -359.703 Base-Backbone interact. energy: -0.567 local terms energy: -342.655125 where: bonds (distance) C4'-P energy: -64.753 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -72.379 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -98.328 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1280.011325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.011325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.370162 (E_RNA) where: Base-Base interactions energy: -917.504 where: short stacking energy: -373.679 Base-Backbone interact. energy: -1.572 local terms energy: -366.294791 where: bonds (distance) C4'-P energy: -71.674 bonds (distance) P-C4' energy: -71.799 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -107.194 Dist. restrs. and SS energy: 5.359 (S_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: 114 Temperature: 1.300000 Total energy: -1118.557264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.557264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.358152 (E_RNA) where: Base-Base interactions energy: -805.326 where: short stacking energy: -320.023 Base-Backbone interact. energy: -0.537 local terms energy: -321.494832 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -68.126 flat angles C4'-P-C4' energy: -74.855 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -83.956 Dist. restrs. and SS energy: 8.801 (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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1115.025771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.025771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.911655 (E_RNA) where: Base-Base interactions energy: -801.847 where: short stacking energy: -308.571 Base-Backbone interact. energy: -2.127 local terms energy: -315.937333 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -73.253 flat angles P-C4'-P energy: -44.788 tors. eta vs tors. theta energy: -83.921 Dist. restrs. and SS energy: 4.886 (S_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: 115 Temperature: 0.900000 Total energy: -1461.373369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.373369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.861705 (E_RNA) where: Base-Base interactions energy: -1046.000 where: short stacking energy: -436.394 Base-Backbone interact. energy: -0.816 local terms energy: -417.046231 where: bonds (distance) C4'-P energy: -70.414 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -87.068 flat angles P-C4'-P energy: -57.319 tors. eta vs tors. theta energy: -125.437 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: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1434.437349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.437349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.054145 (E_RNA) where: Base-Base interactions energy: -1015.632 where: short stacking energy: -415.630 Base-Backbone interact. energy: 5.359 local terms energy: -424.781586 where: bonds (distance) C4'-P energy: -69.678 bonds (distance) P-C4' energy: -88.396 flat angles C4'-P-C4' energy: -78.869 flat angles P-C4'-P energy: -65.765 tors. eta vs tors. theta energy: -122.074 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1441.245751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.245751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.179361 (E_RNA) where: Base-Base interactions energy: -1020.809 where: short stacking energy: -413.207 Base-Backbone interact. energy: 1.929 local terms energy: -423.299060 where: bonds (distance) C4'-P energy: -70.883 bonds (distance) P-C4' energy: -75.917 flat angles C4'-P-C4' energy: -82.764 flat angles P-C4'-P energy: -61.454 tors. eta vs tors. theta energy: -132.281 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1353.942806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.942806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.988089 (E_RNA) where: Base-Base interactions energy: -957.073 where: short stacking energy: -394.846 Base-Backbone interact. energy: -2.559 local terms energy: -397.356263 where: bonds (distance) C4'-P energy: -70.879 bonds (distance) P-C4' energy: -81.240 flat angles C4'-P-C4' energy: -72.803 flat angles P-C4'-P energy: -55.618 tors. eta vs tors. theta energy: -116.816 Dist. restrs. and SS energy: 3.045 (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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1306.845982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.845982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.352586 (E_RNA) where: Base-Base interactions energy: -933.249 where: short stacking energy: -376.573 Base-Backbone interact. energy: -0.848 local terms energy: -375.255473 where: bonds (distance) C4'-P energy: -64.962 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -86.963 flat angles P-C4'-P energy: -49.845 tors. eta vs tors. theta energy: -111.487 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1312.190121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.190121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.500010 (E_RNA) where: Base-Base interactions energy: -954.839 where: short stacking energy: -368.312 Base-Backbone interact. energy: -1.733 local terms energy: -361.928715 where: bonds (distance) C4'-P energy: -80.965 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -65.872 flat angles P-C4'-P energy: -54.159 tors. eta vs tors. theta energy: -103.068 Dist. restrs. and SS energy: 6.310 (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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1250.417059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.417059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.659596 (E_RNA) where: Base-Base interactions energy: -887.177 where: short stacking energy: -345.745 Base-Backbone interact. energy: 0.156 local terms energy: -366.639045 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -68.127 flat angles C4'-P-C4' energy: -77.630 flat angles P-C4'-P energy: -56.900 tors. eta vs tors. theta energy: -103.237 Dist. restrs. and SS energy: 3.243 (S_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: 115 Temperature: 1.250000 Total energy: -1227.715850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.715850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.654488 (E_RNA) where: Base-Base interactions energy: -865.868 where: short stacking energy: -354.498 Base-Backbone interact. energy: -3.002 local terms energy: -367.784389 where: bonds (distance) C4'-P energy: -73.116 bonds (distance) P-C4' energy: -65.367 flat angles C4'-P-C4' energy: -81.996 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -105.315 Dist. restrs. and SS energy: 8.939 (S_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: 115 Temperature: 1.300000 Total energy: -1151.577443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.577443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.354597 (E_RNA) where: Base-Base interactions energy: -836.031 where: short stacking energy: -326.089 Base-Backbone interact. energy: -0.496 local terms energy: -320.827343 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -76.271 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -96.644 Dist. restrs. and SS energy: 5.777 (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: 115 Temperature: 1.350000 Total energy: -1094.941752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.941752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.221949 (E_RNA) where: Base-Base interactions energy: -790.515 where: short stacking energy: -306.239 Base-Backbone interact. energy: -1.617 local terms energy: -307.089646 where: bonds (distance) C4'-P energy: -60.826 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -70.200 flat angles P-C4'-P energy: -46.161 tors. eta vs tors. theta energy: -71.207 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1459.493289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.493289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.399199 (E_RNA) where: Base-Base interactions energy: -1030.609 where: short stacking energy: -429.939 Base-Backbone interact. energy: -0.123 local terms energy: -432.666821 where: bonds (distance) C4'-P energy: -85.476 bonds (distance) P-C4' energy: -74.113 flat angles C4'-P-C4' energy: -83.938 flat angles P-C4'-P energy: -64.259 tors. eta vs tors. theta energy: -124.880 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1432.715936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.715936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.407152 (E_RNA) where: Base-Base interactions energy: -1009.980 where: short stacking energy: -427.373 Base-Backbone interact. energy: -0.837 local terms energy: -422.590182 where: bonds (distance) C4'-P energy: -73.529 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -88.177 flat angles P-C4'-P energy: -58.606 tors. eta vs tors. theta energy: -129.379 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1418.214572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.214572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.617103 (E_RNA) where: Base-Base interactions energy: -999.285 where: short stacking energy: -408.627 Base-Backbone interact. energy: 1.686 local terms energy: -422.017519 where: bonds (distance) C4'-P energy: -77.222 bonds (distance) P-C4' energy: -74.528 flat angles C4'-P-C4' energy: -85.359 flat angles P-C4'-P energy: -66.442 tors. eta vs tors. theta energy: -118.467 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: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1356.619803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.619803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.545756 (E_RNA) where: Base-Base interactions energy: -941.044 where: short stacking energy: -387.376 Base-Backbone interact. energy: 1.768 local terms energy: -419.268925 where: bonds (distance) C4'-P energy: -72.139 bonds (distance) P-C4' energy: -83.205 flat angles C4'-P-C4' energy: -91.736 flat angles P-C4'-P energy: -52.585 tors. eta vs tors. theta energy: -119.604 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1348.293518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.293518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.945799 (E_RNA) where: Base-Base interactions energy: -944.390 where: short stacking energy: -388.564 Base-Backbone interact. energy: -1.329 local terms energy: -414.226896 where: bonds (distance) C4'-P energy: -72.184 bonds (distance) P-C4' energy: -80.962 flat angles C4'-P-C4' energy: -87.711 flat angles P-C4'-P energy: -65.826 tors. eta vs tors. theta energy: -107.545 Dist. restrs. and SS energy: 11.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1283.723065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.723065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.880078 (E_RNA) where: Base-Base interactions energy: -897.936 where: short stacking energy: -341.535 Base-Backbone interact. energy: -2.728 local terms energy: -386.216276 where: bonds (distance) C4'-P energy: -67.692 bonds (distance) P-C4' energy: -70.957 flat angles C4'-P-C4' energy: -87.170 flat angles P-C4'-P energy: -61.642 tors. eta vs tors. theta energy: -98.755 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1287.303629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.303629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.530252 (E_RNA) where: Base-Base interactions energy: -901.011 where: short stacking energy: -363.663 Base-Backbone interact. energy: -2.588 local terms energy: -385.931455 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -71.225 flat angles C4'-P-C4' energy: -85.621 flat angles P-C4'-P energy: -58.647 tors. eta vs tors. theta energy: -110.885 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1208.728820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.728820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.927550 (E_RNA) where: Base-Base interactions energy: -863.958 where: short stacking energy: -335.215 Base-Backbone interact. energy: 1.208 local terms energy: -348.177224 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -70.251 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -98.886 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1145.510522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.510522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.741009 (E_RNA) where: Base-Base interactions energy: -821.461 where: short stacking energy: -313.788 Base-Backbone interact. energy: 4.162 local terms energy: -337.441170 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -76.134 flat angles C4'-P-C4' energy: -71.023 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -92.597 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1099.306939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.306939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.140151 (E_RNA) where: Base-Base interactions energy: -799.091 where: short stacking energy: -328.111 Base-Backbone interact. energy: -1.343 local terms energy: -306.706109 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -93.405 Dist. restrs. and SS energy: 7.833 (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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1450.169459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.169459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.092149 (E_RNA) where: Base-Base interactions energy: -1020.419 where: short stacking energy: -434.079 Base-Backbone interact. energy: -0.272 local terms energy: -433.401887 where: bonds (distance) C4'-P energy: -74.591 bonds (distance) P-C4' energy: -78.448 flat angles C4'-P-C4' energy: -94.252 flat angles P-C4'-P energy: -61.658 tors. eta vs tors. theta energy: -124.453 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1434.126999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.126999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.558237 (E_RNA) where: Base-Base interactions energy: -1015.768 where: short stacking energy: -410.457 Base-Backbone interact. energy: -1.573 local terms energy: -417.217062 where: bonds (distance) C4'-P energy: -75.051 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -89.097 flat angles P-C4'-P energy: -59.693 tors. eta vs tors. theta energy: -122.516 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1410.919620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.919620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.649079 (E_RNA) where: Base-Base interactions energy: -1000.071 where: short stacking energy: -403.777 Base-Backbone interact. energy: -0.929 local terms energy: -410.649140 where: bonds (distance) C4'-P energy: -71.152 bonds (distance) P-C4' energy: -64.042 flat angles C4'-P-C4' energy: -90.266 flat angles P-C4'-P energy: -66.596 tors. eta vs tors. theta energy: -118.594 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1374.891249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.891249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.644003 (E_RNA) where: Base-Base interactions energy: -968.107 where: short stacking energy: -387.339 Base-Backbone interact. energy: -0.483 local terms energy: -408.054260 where: bonds (distance) C4'-P energy: -78.068 bonds (distance) P-C4' energy: -73.074 flat angles C4'-P-C4' energy: -84.625 flat angles P-C4'-P energy: -64.246 tors. eta vs tors. theta energy: -108.041 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: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1351.282143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.282143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.036056 (E_RNA) where: Base-Base interactions energy: -967.592 where: short stacking energy: -385.534 Base-Backbone interact. energy: -1.205 local terms energy: -391.239539 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -77.010 flat angles C4'-P-C4' energy: -89.814 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -115.870 Dist. restrs. and SS energy: 8.754 (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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1305.275389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.275389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.436480 (E_RNA) where: Base-Base interactions energy: -931.451 where: short stacking energy: -373.752 Base-Backbone interact. energy: -2.259 local terms energy: -373.726701 where: bonds (distance) C4'-P energy: -61.973 bonds (distance) P-C4' energy: -68.073 flat angles C4'-P-C4' energy: -81.710 flat angles P-C4'-P energy: -53.731 tors. eta vs tors. theta energy: -108.240 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: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1256.620720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.620720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.298261 (E_RNA) where: Base-Base interactions energy: -891.882 where: short stacking energy: -362.627 Base-Backbone interact. energy: -1.346 local terms energy: -368.070475 where: bonds (distance) C4'-P energy: -77.217 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -79.390 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -104.342 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: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1218.688552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.688552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.911538 (E_RNA) where: Base-Base interactions energy: -887.403 where: short stacking energy: -351.527 Base-Backbone interact. energy: -1.553 local terms energy: -334.956079 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -71.102 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -95.546 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: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1122.334620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.334620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.634192 (E_RNA) where: Base-Base interactions energy: -799.816 where: short stacking energy: -308.835 Base-Backbone interact. energy: -4.069 local terms energy: -326.748783 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -63.965 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -84.866 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1120.868888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.868888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.697403 (E_RNA) where: Base-Base interactions energy: -798.674 where: short stacking energy: -323.532 Base-Backbone interact. energy: -0.714 local terms energy: -326.309638 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -77.588 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -85.172 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1449.581121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.581121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.715167 (E_RNA) where: Base-Base interactions energy: -1024.442 where: short stacking energy: -422.727 Base-Backbone interact. energy: 0.479 local terms energy: -428.751607 where: bonds (distance) C4'-P energy: -78.342 bonds (distance) P-C4' energy: -83.817 flat angles C4'-P-C4' energy: -88.801 flat angles P-C4'-P energy: -59.890 tors. eta vs tors. theta energy: -117.901 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1454.014865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.014865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.590269 (E_RNA) where: Base-Base interactions energy: -1028.827 where: short stacking energy: -426.597 Base-Backbone interact. energy: -2.733 local terms energy: -424.030358 where: bonds (distance) C4'-P energy: -76.027 bonds (distance) P-C4' energy: -72.975 flat angles C4'-P-C4' energy: -91.376 flat angles P-C4'-P energy: -57.442 tors. eta vs tors. theta energy: -126.211 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1407.302792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.302792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.107001 (E_RNA) where: Base-Base interactions energy: -1011.460 where: short stacking energy: -421.167 Base-Backbone interact. energy: -1.514 local terms energy: -396.133286 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -77.913 flat angles C4'-P-C4' energy: -89.313 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -120.536 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: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1355.152832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.152832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.528753 (E_RNA) where: Base-Base interactions energy: -944.352 where: short stacking energy: -376.049 Base-Backbone interact. energy: -2.185 local terms energy: -409.991637 where: bonds (distance) C4'-P energy: -82.044 bonds (distance) P-C4' energy: -73.984 flat angles C4'-P-C4' energy: -81.482 flat angles P-C4'-P energy: -60.199 tors. eta vs tors. theta energy: -112.282 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1349.600535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.600535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.856324 (E_RNA) where: Base-Base interactions energy: -954.580 where: short stacking energy: -386.747 Base-Backbone interact. energy: -0.226 local terms energy: -404.049799 where: bonds (distance) C4'-P energy: -75.551 bonds (distance) P-C4' energy: -73.575 flat angles C4'-P-C4' energy: -84.767 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -118.259 Dist. restrs. and SS energy: 9.256 (S_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: 118 Temperature: 1.150000 Total energy: -1285.760801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.760801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.968527 (E_RNA) where: Base-Base interactions energy: -919.220 where: short stacking energy: -353.104 Base-Backbone interact. energy: -0.687 local terms energy: -368.061411 where: bonds (distance) C4'-P energy: -68.965 bonds (distance) P-C4' energy: -71.650 flat angles C4'-P-C4' energy: -75.995 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -104.296 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1256.259106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.259106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.173097 (E_RNA) where: Base-Base interactions energy: -919.614 where: short stacking energy: -362.397 Base-Backbone interact. energy: 0.239 local terms energy: -338.798192 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -108.803 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1248.275190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.275190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.615865 (E_RNA) where: Base-Base interactions energy: -879.021 where: short stacking energy: -343.149 Base-Backbone interact. energy: -3.405 local terms energy: -368.190214 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -65.762 flat angles C4'-P-C4' energy: -82.760 flat angles P-C4'-P energy: -59.178 tors. eta vs tors. theta energy: -106.034 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1157.188106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.188106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.074893 (E_RNA) where: Base-Base interactions energy: -839.230 where: short stacking energy: -335.063 Base-Backbone interact. energy: -2.172 local terms energy: -323.673279 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -102.922 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1102.646429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.646429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.837621 (E_RNA) where: Base-Base interactions energy: -805.142 where: short stacking energy: -306.856 Base-Backbone interact. energy: 2.646 local terms energy: -303.341593 where: bonds (distance) C4'-P energy: -60.515 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -71.920 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -82.313 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: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1450.632570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.632570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.518091 (E_RNA) where: Base-Base interactions energy: -1028.050 where: short stacking energy: -432.827 Base-Backbone interact. energy: -2.687 local terms energy: -422.780865 where: bonds (distance) C4'-P energy: -78.157 bonds (distance) P-C4' energy: -68.655 flat angles C4'-P-C4' energy: -88.805 flat angles P-C4'-P energy: -66.480 tors. eta vs tors. theta energy: -120.685 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1426.319487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.319487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.725631 (E_RNA) where: Base-Base interactions energy: -1013.678 where: short stacking energy: -420.313 Base-Backbone interact. energy: -1.089 local terms energy: -413.958402 where: bonds (distance) C4'-P energy: -68.508 bonds (distance) P-C4' energy: -76.459 flat angles C4'-P-C4' energy: -88.595 flat angles P-C4'-P energy: -60.812 tors. eta vs tors. theta energy: -119.585 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1447.265115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.265115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.524017 (E_RNA) where: Base-Base interactions energy: -1030.034 where: short stacking energy: -413.755 Base-Backbone interact. energy: -1.787 local terms energy: -416.703666 where: bonds (distance) C4'-P energy: -69.157 bonds (distance) P-C4' energy: -74.898 flat angles C4'-P-C4' energy: -88.080 flat angles P-C4'-P energy: -62.963 tors. eta vs tors. theta energy: -121.605 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1324.406429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.406429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.316018 (E_RNA) where: Base-Base interactions energy: -933.288 where: short stacking energy: -382.263 Base-Backbone interact. energy: -1.388 local terms energy: -391.640009 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -80.904 flat angles C4'-P-C4' energy: -87.080 flat angles P-C4'-P energy: -51.683 tors. eta vs tors. theta energy: -112.486 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1342.928556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.928556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.797850 (E_RNA) where: Base-Base interactions energy: -963.283 where: short stacking energy: -381.538 Base-Backbone interact. energy: 3.484 local terms energy: -391.998542 where: bonds (distance) C4'-P energy: -78.672 bonds (distance) P-C4' energy: -74.295 flat angles C4'-P-C4' energy: -84.858 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -109.469 Dist. restrs. and SS energy: 8.869 (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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1292.575405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.575405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.325214 (E_RNA) where: Base-Base interactions energy: -930.987 where: short stacking energy: -368.703 Base-Backbone interact. energy: 1.467 local terms energy: -364.805047 where: bonds (distance) C4'-P energy: -74.934 bonds (distance) P-C4' energy: -63.963 flat angles C4'-P-C4' energy: -79.004 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -105.227 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1259.315369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.315369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.021115 (E_RNA) where: Base-Base interactions energy: -886.260 where: short stacking energy: -369.311 Base-Backbone interact. energy: -0.783 local terms energy: -376.977884 where: bonds (distance) C4'-P energy: -76.781 bonds (distance) P-C4' energy: -61.041 flat angles C4'-P-C4' energy: -81.288 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -101.026 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1237.069356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.069356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.107805 (E_RNA) where: Base-Base interactions energy: -896.308 where: short stacking energy: -360.552 Base-Backbone interact. energy: 0.147 local terms energy: -343.946191 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -67.902 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -101.390 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1162.895885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.895885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.686763 (E_RNA) where: Base-Base interactions energy: -815.454 where: short stacking energy: -322.491 Base-Backbone interact. energy: -1.857 local terms energy: -351.375733 where: bonds (distance) C4'-P energy: -64.575 bonds (distance) P-C4' energy: -69.947 flat angles C4'-P-C4' energy: -79.243 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -98.164 Dist. restrs. and SS energy: 5.791 (S_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: 119 Temperature: 1.350000 Total energy: -1097.465520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.465520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.288413 (E_RNA) where: Base-Base interactions energy: -790.558 where: short stacking energy: -298.707 Base-Backbone interact. energy: 1.767 local terms energy: -314.497440 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -69.915 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -76.086 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: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1469.231494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.231494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.543118 (E_RNA) where: Base-Base interactions energy: -1029.589 where: short stacking energy: -419.879 Base-Backbone interact. energy: -1.982 local terms energy: -438.971865 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -78.687 flat angles C4'-P-C4' energy: -90.190 flat angles P-C4'-P energy: -66.926 tors. eta vs tors. theta energy: -130.090 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1434.149633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.149633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.348630 (E_RNA) where: Base-Base interactions energy: -1016.449 where: short stacking energy: -408.283 Base-Backbone interact. energy: -1.822 local terms energy: -421.077564 where: bonds (distance) C4'-P energy: -80.604 bonds (distance) P-C4' energy: -79.000 flat angles C4'-P-C4' energy: -80.707 flat angles P-C4'-P energy: -60.391 tors. eta vs tors. theta energy: -120.376 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: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1426.708356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.708356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.620545 (E_RNA) where: Base-Base interactions energy: -1019.330 where: short stacking energy: -406.869 Base-Backbone interact. energy: 1.117 local terms energy: -409.407678 where: bonds (distance) C4'-P energy: -72.191 bonds (distance) P-C4' energy: -71.684 flat angles C4'-P-C4' energy: -83.935 flat angles P-C4'-P energy: -63.204 tors. eta vs tors. theta energy: -118.394 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1348.434986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.434986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.543364 (E_RNA) where: Base-Base interactions energy: -954.205 where: short stacking energy: -393.777 Base-Backbone interact. energy: 0.918 local terms energy: -398.255866 where: bonds (distance) C4'-P energy: -71.990 bonds (distance) P-C4' energy: -70.343 flat angles C4'-P-C4' energy: -74.679 flat angles P-C4'-P energy: -66.025 tors. eta vs tors. theta energy: -115.219 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1330.194753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.194753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.248916 (E_RNA) where: Base-Base interactions energy: -960.242 where: short stacking energy: -384.444 Base-Backbone interact. energy: -1.586 local terms energy: -374.421562 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -73.317 flat angles C4'-P-C4' energy: -81.842 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -111.691 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1309.319976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.319976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.240533 (E_RNA) where: Base-Base interactions energy: -950.592 where: short stacking energy: -385.772 Base-Backbone interact. energy: 3.828 local terms energy: -372.476288 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -78.961 flat angles C4'-P-C4' energy: -86.963 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -104.567 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1247.094082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.094082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.168879 (E_RNA) where: Base-Base interactions energy: -889.902 where: short stacking energy: -359.921 Base-Backbone interact. energy: -1.446 local terms energy: -359.820837 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -78.746 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -98.117 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1208.394297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.394297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.975633 (E_RNA) where: Base-Base interactions energy: -856.285 where: short stacking energy: -340.025 Base-Backbone interact. energy: -0.919 local terms energy: -359.771011 where: bonds (distance) C4'-P energy: -68.457 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -84.109 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -90.136 Dist. restrs. and SS energy: 8.581 (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: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1144.642510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.642510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.793944 (E_RNA) where: Base-Base interactions energy: -824.274 where: short stacking energy: -341.170 Base-Backbone interact. energy: -2.292 local terms energy: -327.228178 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -65.990 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -97.539 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: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1090.210775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.210775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.442918 (E_RNA) where: Base-Base interactions energy: -768.928 where: short stacking energy: -288.424 Base-Backbone interact. energy: -0.802 local terms energy: -325.713377 where: bonds (distance) C4'-P energy: -67.765 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -49.329 tors. eta vs tors. theta energy: -74.765 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: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1469.846081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.846081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.167805 (E_RNA) where: Base-Base interactions energy: -1037.685 where: short stacking energy: -441.974 Base-Backbone interact. energy: -2.836 local terms energy: -431.646249 where: bonds (distance) C4'-P energy: -67.096 bonds (distance) P-C4' energy: -79.519 flat angles C4'-P-C4' energy: -93.789 flat angles P-C4'-P energy: -61.178 tors. eta vs tors. theta energy: -130.064 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: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1440.105521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.105521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.304367 (E_RNA) where: Base-Base interactions energy: -1024.559 where: short stacking energy: -424.772 Base-Backbone interact. energy: -2.002 local terms energy: -416.743114 where: bonds (distance) C4'-P energy: -80.502 bonds (distance) P-C4' energy: -75.730 flat angles C4'-P-C4' energy: -84.593 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -113.844 Dist. restrs. and SS energy: 3.199 (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: 121 Temperature: 1.000000 Total energy: -1417.817360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.817360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.472012 (E_RNA) where: Base-Base interactions energy: -989.760 where: short stacking energy: -402.260 Base-Backbone interact. energy: -1.733 local terms energy: -426.978684 where: bonds (distance) C4'-P energy: -70.346 bonds (distance) P-C4' energy: -78.782 flat angles C4'-P-C4' energy: -92.180 flat angles P-C4'-P energy: -64.724 tors. eta vs tors. theta energy: -120.946 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1340.824813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.824813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.840133 (E_RNA) where: Base-Base interactions energy: -934.551 where: short stacking energy: -376.283 Base-Backbone interact. energy: -1.994 local terms energy: -406.295962 where: bonds (distance) C4'-P energy: -66.690 bonds (distance) P-C4' energy: -73.322 flat angles C4'-P-C4' energy: -84.124 flat angles P-C4'-P energy: -69.267 tors. eta vs tors. theta energy: -112.893 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1288.614566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.614566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.477594 (E_RNA) where: Base-Base interactions energy: -924.222 where: short stacking energy: -356.380 Base-Backbone interact. energy: 1.978 local terms energy: -370.233220 where: bonds (distance) C4'-P energy: -72.882 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -78.347 flat angles P-C4'-P energy: -50.295 tors. eta vs tors. theta energy: -103.840 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: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1307.469155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.469155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.550799 (E_RNA) where: Base-Base interactions energy: -956.295 where: short stacking energy: -402.695 Base-Backbone interact. energy: -1.120 local terms energy: -357.136081 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -78.816 flat angles P-C4'-P energy: -48.967 tors. eta vs tors. theta energy: -107.119 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1269.870909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.870909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.731515 (E_RNA) where: Base-Base interactions energy: -909.375 where: short stacking energy: -384.603 Base-Backbone interact. energy: -2.750 local terms energy: -365.606061 where: bonds (distance) C4'-P energy: -52.961 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -82.399 flat angles P-C4'-P energy: -53.010 tors. eta vs tors. theta energy: -111.491 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: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1220.530923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.530923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.274262 (E_RNA) where: Base-Base interactions energy: -883.610 where: short stacking energy: -364.393 Base-Backbone interact. energy: 1.164 local terms energy: -341.828048 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -80.499 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -105.076 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1142.948906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.948906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.872742 (E_RNA) where: Base-Base interactions energy: -799.307 where: short stacking energy: -315.385 Base-Backbone interact. energy: -2.812 local terms energy: -347.753805 where: bonds (distance) C4'-P energy: -69.657 bonds (distance) P-C4' energy: -81.245 flat angles C4'-P-C4' energy: -70.804 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -79.400 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1109.749821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.749821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.701412 (E_RNA) where: Base-Base interactions energy: -805.339 where: short stacking energy: -311.009 Base-Backbone interact. energy: -1.348 local terms energy: -313.014535 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -67.590 flat angles C4'-P-C4' energy: -70.255 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -84.909 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1468.938388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.938388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.979609 (E_RNA) where: Base-Base interactions energy: -1027.790 where: short stacking energy: -410.587 Base-Backbone interact. energy: -3.981 local terms energy: -438.209195 where: bonds (distance) C4'-P energy: -78.385 bonds (distance) P-C4' energy: -79.615 flat angles C4'-P-C4' energy: -96.053 flat angles P-C4'-P energy: -61.483 tors. eta vs tors. theta energy: -122.672 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1421.734964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.734964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.086792 (E_RNA) where: Base-Base interactions energy: -1015.542 where: short stacking energy: -413.671 Base-Backbone interact. energy: -1.468 local terms energy: -409.077102 where: bonds (distance) C4'-P energy: -77.521 bonds (distance) P-C4' energy: -66.400 flat angles C4'-P-C4' energy: -83.166 flat angles P-C4'-P energy: -63.410 tors. eta vs tors. theta energy: -118.580 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1421.577571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.577571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.671740 (E_RNA) where: Base-Base interactions energy: -1001.675 where: short stacking energy: -414.069 Base-Backbone interact. energy: 1.157 local terms energy: -423.153307 where: bonds (distance) C4'-P energy: -65.951 bonds (distance) P-C4' energy: -74.445 flat angles C4'-P-C4' energy: -92.745 flat angles P-C4'-P energy: -72.195 tors. eta vs tors. theta energy: -117.818 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: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1357.978266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.978266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.660336 (E_RNA) where: Base-Base interactions energy: -976.100 where: short stacking energy: -393.605 Base-Backbone interact. energy: -2.784 local terms energy: -380.775715 where: bonds (distance) C4'-P energy: -77.434 bonds (distance) P-C4' energy: -61.800 flat angles C4'-P-C4' energy: -84.196 flat angles P-C4'-P energy: -50.962 tors. eta vs tors. theta energy: -106.384 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1328.132991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.132991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.126561 (E_RNA) where: Base-Base interactions energy: -952.711 where: short stacking energy: -393.570 Base-Backbone interact. energy: 3.196 local terms energy: -386.611641 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -75.591 flat angles C4'-P-C4' energy: -89.359 flat angles P-C4'-P energy: -56.818 tors. eta vs tors. theta energy: -110.397 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1271.374330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.374330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.419682 (E_RNA) where: Base-Base interactions energy: -901.444 where: short stacking energy: -353.186 Base-Backbone interact. energy: 0.133 local terms energy: -375.108427 where: bonds (distance) C4'-P energy: -68.979 bonds (distance) P-C4' energy: -72.254 flat angles C4'-P-C4' energy: -78.817 flat angles P-C4'-P energy: -57.618 tors. eta vs tors. theta energy: -97.441 Dist. restrs. and SS energy: 5.045 (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: 122 Temperature: 1.200000 Total energy: -1263.353439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.353439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.695029 (E_RNA) where: Base-Base interactions energy: -882.816 where: short stacking energy: -345.461 Base-Backbone interact. energy: -0.497 local terms energy: -383.381992 where: bonds (distance) C4'-P energy: -68.099 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -90.452 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -105.395 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1217.262808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.262808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.753895 (E_RNA) where: Base-Base interactions energy: -873.339 where: short stacking energy: -336.073 Base-Backbone interact. energy: -0.794 local terms energy: -350.621323 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -70.510 flat angles C4'-P-C4' energy: -76.355 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -101.020 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: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1159.001835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.001835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.905034 (E_RNA) where: Base-Base interactions energy: -841.220 where: short stacking energy: -323.714 Base-Backbone interact. energy: -1.665 local terms energy: -322.019926 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -67.700 flat angles C4'-P-C4' energy: -75.846 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -85.325 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1081.304892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.304892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.168051 (E_RNA) where: Base-Base interactions energy: -799.246 where: short stacking energy: -303.877 Base-Backbone interact. energy: 1.827 local terms energy: -290.749343 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -73.528 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -83.710 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: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1479.926358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.926358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.592053 (E_RNA) where: Base-Base interactions energy: -1047.704 where: short stacking energy: -432.343 Base-Backbone interact. energy: -2.922 local terms energy: -429.966803 where: bonds (distance) C4'-P energy: -87.821 bonds (distance) P-C4' energy: -76.697 flat angles C4'-P-C4' energy: -89.869 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -121.426 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1450.994490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.994490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.329446 (E_RNA) where: Base-Base interactions energy: -1032.268 where: short stacking energy: -417.374 Base-Backbone interact. energy: -0.479 local terms energy: -422.582600 where: bonds (distance) C4'-P energy: -80.193 bonds (distance) P-C4' energy: -72.666 flat angles C4'-P-C4' energy: -83.610 flat angles P-C4'-P energy: -68.001 tors. eta vs tors. theta energy: -118.112 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: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1419.910395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.910395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.922248 (E_RNA) where: Base-Base interactions energy: -1008.327 where: short stacking energy: -409.887 Base-Backbone interact. energy: -2.150 local terms energy: -411.444716 where: bonds (distance) C4'-P energy: -58.406 bonds (distance) P-C4' energy: -80.669 flat angles C4'-P-C4' energy: -96.292 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -119.658 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1366.022959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.022959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.664557 (E_RNA) where: Base-Base interactions energy: -991.147 where: short stacking energy: -390.418 Base-Backbone interact. energy: -4.171 local terms energy: -378.346825 where: bonds (distance) C4'-P energy: -70.930 bonds (distance) P-C4' energy: -73.061 flat angles C4'-P-C4' energy: -73.731 flat angles P-C4'-P energy: -46.199 tors. eta vs tors. theta energy: -114.425 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1330.505601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.505601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.357130 (E_RNA) where: Base-Base interactions energy: -955.476 where: short stacking energy: -370.908 Base-Backbone interact. energy: 1.694 local terms energy: -378.575279 where: bonds (distance) C4'-P energy: -71.520 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -77.858 flat angles P-C4'-P energy: -58.361 tors. eta vs tors. theta energy: -105.687 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1309.288264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.288264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.632702 (E_RNA) where: Base-Base interactions energy: -952.840 where: short stacking energy: -369.724 Base-Backbone interact. energy: -2.662 local terms energy: -356.130362 where: bonds (distance) C4'-P energy: -75.422 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -79.153 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -102.784 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1289.431544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.431544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.954328 (E_RNA) where: Base-Base interactions energy: -918.039 where: short stacking energy: -373.305 Base-Backbone interact. energy: -2.846 local terms energy: -374.069589 where: bonds (distance) C4'-P energy: -67.932 bonds (distance) P-C4' energy: -67.296 flat angles C4'-P-C4' energy: -85.029 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -103.611 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: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1226.939732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.939732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.172344 (E_RNA) where: Base-Base interactions energy: -875.860 where: short stacking energy: -349.193 Base-Backbone interact. energy: 4.670 local terms energy: -359.982473 where: bonds (distance) C4'-P energy: -66.963 bonds (distance) P-C4' energy: -68.960 flat angles C4'-P-C4' energy: -76.850 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -99.484 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: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1148.605628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.605628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.233466 (E_RNA) where: Base-Base interactions energy: -807.285 where: short stacking energy: -327.504 Base-Backbone interact. energy: -2.031 local terms energy: -347.917277 where: bonds (distance) C4'-P energy: -68.683 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -78.148 flat angles P-C4'-P energy: -47.334 tors. eta vs tors. theta energy: -93.427 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1077.555110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.555110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.526430 (E_RNA) where: Base-Base interactions energy: -782.015 where: short stacking energy: -311.451 Base-Backbone interact. energy: -1.141 local terms energy: -305.370293 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -64.698 flat angles C4'-P-C4' energy: -61.150 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -79.136 Dist. restrs. and SS energy: 10.971 (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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1478.826851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.826851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.979682 (E_RNA) where: Base-Base interactions energy: -1039.256 where: short stacking energy: -425.138 Base-Backbone interact. energy: 1.184 local terms energy: -441.907472 where: bonds (distance) C4'-P energy: -81.985 bonds (distance) P-C4' energy: -80.852 flat angles C4'-P-C4' energy: -90.947 flat angles P-C4'-P energy: -68.061 tors. eta vs tors. theta energy: -120.062 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1425.937828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.937828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.989269 (E_RNA) where: Base-Base interactions energy: -1010.966 where: short stacking energy: -413.063 Base-Backbone interact. energy: -3.160 local terms energy: -414.864156 where: bonds (distance) C4'-P energy: -70.111 bonds (distance) P-C4' energy: -81.049 flat angles C4'-P-C4' energy: -86.432 flat angles P-C4'-P energy: -58.763 tors. eta vs tors. theta energy: -118.510 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1417.956613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.956613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.107220 (E_RNA) where: Base-Base interactions energy: -1015.691 where: short stacking energy: -408.215 Base-Backbone interact. energy: -0.975 local terms energy: -409.441298 where: bonds (distance) C4'-P energy: -66.069 bonds (distance) P-C4' energy: -77.322 flat angles C4'-P-C4' energy: -87.443 flat angles P-C4'-P energy: -60.570 tors. eta vs tors. theta energy: -118.037 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1393.380501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.380501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.295338 (E_RNA) where: Base-Base interactions energy: -984.929 where: short stacking energy: -403.117 Base-Backbone interact. energy: -1.033 local terms energy: -408.333547 where: bonds (distance) C4'-P energy: -73.922 bonds (distance) P-C4' energy: -74.979 flat angles C4'-P-C4' energy: -89.311 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -115.784 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1320.075689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.075689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.764067 (E_RNA) where: Base-Base interactions energy: -917.706 where: short stacking energy: -383.380 Base-Backbone interact. energy: -1.511 local terms energy: -403.547042 where: bonds (distance) C4'-P energy: -78.447 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -86.920 flat angles P-C4'-P energy: -63.381 tors. eta vs tors. theta energy: -113.628 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: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1299.758958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.758958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.196167 (E_RNA) where: Base-Base interactions energy: -934.603 where: short stacking energy: -369.933 Base-Backbone interact. energy: -0.513 local terms energy: -374.079498 where: bonds (distance) C4'-P energy: -66.756 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -78.887 flat angles P-C4'-P energy: -59.000 tors. eta vs tors. theta energy: -109.328 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1241.113031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.113031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.344442 (E_RNA) where: Base-Base interactions energy: -880.288 where: short stacking energy: -356.675 Base-Backbone interact. energy: -1.627 local terms energy: -363.429099 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -86.452 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -103.067 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1169.885470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.885470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.185789 (E_RNA) where: Base-Base interactions energy: -832.145 where: short stacking energy: -334.404 Base-Backbone interact. energy: 1.863 local terms energy: -343.903837 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -69.300 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -49.997 tors. eta vs tors. theta energy: -98.768 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: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1114.859711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.859711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.652708 (E_RNA) where: Base-Base interactions energy: -813.640 where: short stacking energy: -326.232 Base-Backbone interact. energy: -0.208 local terms energy: -305.804783 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -70.201 flat angles C4'-P-C4' energy: -63.530 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -77.600 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1041.315846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.315846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.834498 (E_RNA) where: Base-Base interactions energy: -759.366 where: short stacking energy: -291.994 Base-Backbone interact. energy: 7.702 local terms energy: -298.170382 where: bonds (distance) C4'-P energy: -65.958 bonds (distance) P-C4' energy: -60.187 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1490.758751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.758751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.866353 (E_RNA) where: Base-Base interactions energy: -1053.446 where: short stacking energy: -444.779 Base-Backbone interact. energy: -0.333 local terms energy: -438.087213 where: bonds (distance) C4'-P energy: -79.153 bonds (distance) P-C4' energy: -74.913 flat angles C4'-P-C4' energy: -90.704 flat angles P-C4'-P energy: -63.895 tors. eta vs tors. theta energy: -129.422 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1421.634456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.634456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.755587 (E_RNA) where: Base-Base interactions energy: -999.041 where: short stacking energy: -405.120 Base-Backbone interact. energy: -4.362 local terms energy: -421.352539 where: bonds (distance) C4'-P energy: -82.849 bonds (distance) P-C4' energy: -73.548 flat angles C4'-P-C4' energy: -87.024 flat angles P-C4'-P energy: -61.626 tors. eta vs tors. theta energy: -116.305 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1407.456736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.456736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.468719 (E_RNA) where: Base-Base interactions energy: -993.744 where: short stacking energy: -400.314 Base-Backbone interact. energy: -1.807 local terms energy: -418.918239 where: bonds (distance) C4'-P energy: -80.808 bonds (distance) P-C4' energy: -75.251 flat angles C4'-P-C4' energy: -87.610 flat angles P-C4'-P energy: -57.072 tors. eta vs tors. theta energy: -118.177 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1378.505659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.505659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.602774 (E_RNA) where: Base-Base interactions energy: -973.828 where: short stacking energy: -397.713 Base-Backbone interact. energy: -0.306 local terms energy: -405.468429 where: bonds (distance) C4'-P energy: -72.718 bonds (distance) P-C4' energy: -69.810 flat angles C4'-P-C4' energy: -91.592 flat angles P-C4'-P energy: -58.571 tors. eta vs tors. theta energy: -112.777 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: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1325.304332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.304332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.270159 (E_RNA) where: Base-Base interactions energy: -954.199 where: short stacking energy: -384.427 Base-Backbone interact. energy: 1.927 local terms energy: -374.998341 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -80.794 flat angles C4'-P-C4' energy: -77.435 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -111.116 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1262.077565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.077565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.072956 (E_RNA) where: Base-Base interactions energy: -898.737 where: short stacking energy: -375.830 Base-Backbone interact. energy: -0.930 local terms energy: -370.405911 where: bonds (distance) C4'-P energy: -60.107 bonds (distance) P-C4' energy: -80.170 flat angles C4'-P-C4' energy: -79.637 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -108.723 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1272.009229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.009229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.778262 (E_RNA) where: Base-Base interactions energy: -893.233 where: short stacking energy: -374.821 Base-Backbone interact. energy: -0.810 local terms energy: -383.734351 where: bonds (distance) C4'-P energy: -72.381 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -77.224 flat angles P-C4'-P energy: -51.611 tors. eta vs tors. theta energy: -115.571 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1220.238764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.238764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.864441 (E_RNA) where: Base-Base interactions energy: -862.066 where: short stacking energy: -333.725 Base-Backbone interact. energy: -0.849 local terms energy: -360.949433 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -66.286 flat angles C4'-P-C4' energy: -79.476 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -100.985 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: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1147.798309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.798309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.421396 (E_RNA) where: Base-Base interactions energy: -823.557 where: short stacking energy: -337.022 Base-Backbone interact. energy: -2.929 local terms energy: -326.934616 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -76.704 flat angles P-C4'-P energy: -55.008 tors. eta vs tors. theta energy: -82.105 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1074.333005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.333005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.064198 (E_RNA) where: Base-Base interactions energy: -758.184 where: short stacking energy: -311.750 Base-Backbone interact. energy: 0.046 local terms energy: -324.925967 where: bonds (distance) C4'-P energy: -65.393 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -71.276 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -91.870 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1484.070475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.070475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.906162 (E_RNA) where: Base-Base interactions energy: -1051.353 where: short stacking energy: -419.512 Base-Backbone interact. energy: 4.424 local terms energy: -438.977134 where: bonds (distance) C4'-P energy: -87.162 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -94.563 flat angles P-C4'-P energy: -63.132 tors. eta vs tors. theta energy: -126.667 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1427.586790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.586790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.094163 (E_RNA) where: Base-Base interactions energy: -1009.461 where: short stacking energy: -400.087 Base-Backbone interact. energy: -1.193 local terms energy: -420.439755 where: bonds (distance) C4'-P energy: -79.100 bonds (distance) P-C4' energy: -68.780 flat angles C4'-P-C4' energy: -87.908 flat angles P-C4'-P energy: -71.399 tors. eta vs tors. theta energy: -113.252 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1408.404016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.404016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.547571 (E_RNA) where: Base-Base interactions energy: -997.551 where: short stacking energy: -413.508 Base-Backbone interact. energy: -0.996 local terms energy: -417.000251 where: bonds (distance) C4'-P energy: -74.426 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -95.732 flat angles P-C4'-P energy: -60.365 tors. eta vs tors. theta energy: -113.622 Dist. restrs. and SS energy: 7.144 (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: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1388.866225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.866225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.247463 (E_RNA) where: Base-Base interactions energy: -992.658 where: short stacking energy: -410.581 Base-Backbone interact. energy: -0.174 local terms energy: -397.415814 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -79.494 flat angles C4'-P-C4' energy: -86.753 flat angles P-C4'-P energy: -57.839 tors. eta vs tors. theta energy: -113.899 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1308.675711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.675711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.688196 (E_RNA) where: Base-Base interactions energy: -926.373 where: short stacking energy: -366.866 Base-Backbone interact. energy: -1.107 local terms energy: -383.208015 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -64.847 flat angles C4'-P-C4' energy: -87.212 flat angles P-C4'-P energy: -57.250 tors. eta vs tors. theta energy: -103.918 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1276.284193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.284193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.223961 (E_RNA) where: Base-Base interactions energy: -900.838 where: short stacking energy: -364.498 Base-Backbone interact. energy: -3.757 local terms energy: -376.629113 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -64.524 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -60.805 tors. eta vs tors. theta energy: -108.952 Dist. restrs. and SS energy: 4.940 (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: 126 Temperature: 1.200000 Total energy: -1229.376338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.376338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.792522 (E_RNA) where: Base-Base interactions energy: -888.778 where: short stacking energy: -352.782 Base-Backbone interact. energy: -2.751 local terms energy: -341.263330 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -70.393 flat angles C4'-P-C4' energy: -69.984 flat angles P-C4'-P energy: -52.491 tors. eta vs tors. theta energy: -94.402 Dist. restrs. and SS energy: 3.416 (S_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: 126 Temperature: 1.250000 Total energy: -1206.117337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.117337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.996729 (E_RNA) where: Base-Base interactions energy: -880.378 where: short stacking energy: -351.120 Base-Backbone interact. energy: 6.291 local terms energy: -337.910026 where: bonds (distance) C4'-P energy: -66.649 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -69.341 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -106.782 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: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1129.410158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.410158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.503369 (E_RNA) where: Base-Base interactions energy: -819.239 where: short stacking energy: -323.847 Base-Backbone interact. energy: 0.510 local terms energy: -327.774175 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -69.148 flat angles P-C4'-P energy: -56.147 tors. eta vs tors. theta energy: -96.665 Dist. restrs. and SS energy: 17.093 (S_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: -1139.803233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.803233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.669445 (E_RNA) where: Base-Base interactions energy: -794.810 where: short stacking energy: -332.434 Base-Backbone interact. energy: 3.667 local terms energy: -356.525773 where: bonds (distance) C4'-P energy: -71.786 bonds (distance) P-C4' energy: -62.552 flat angles C4'-P-C4' energy: -68.786 flat angles P-C4'-P energy: -54.268 tors. eta vs tors. theta energy: -99.134 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1482.274082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.274082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.858177 (E_RNA) where: Base-Base interactions energy: -1048.675 where: short stacking energy: -430.697 Base-Backbone interact. energy: 2.372 local terms energy: -437.554992 where: bonds (distance) C4'-P energy: -78.186 bonds (distance) P-C4' energy: -82.455 flat angles C4'-P-C4' energy: -91.831 flat angles P-C4'-P energy: -63.907 tors. eta vs tors. theta energy: -121.176 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1434.578381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.578381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.742358 (E_RNA) where: Base-Base interactions energy: -1016.812 where: short stacking energy: -425.378 Base-Backbone interact. energy: -2.694 local terms energy: -420.236067 where: bonds (distance) C4'-P energy: -74.234 bonds (distance) P-C4' energy: -79.949 flat angles C4'-P-C4' energy: -93.263 flat angles P-C4'-P energy: -55.548 tors. eta vs tors. theta energy: -117.243 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1413.467648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.467648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.111558 (E_RNA) where: Base-Base interactions energy: -1006.787 where: short stacking energy: -425.951 Base-Backbone interact. energy: -0.677 local terms energy: -408.647627 where: bonds (distance) C4'-P energy: -77.295 bonds (distance) P-C4' energy: -75.650 flat angles C4'-P-C4' energy: -79.427 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -120.748 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1365.014155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.014155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.975589 (E_RNA) where: Base-Base interactions energy: -985.456 where: short stacking energy: -398.772 Base-Backbone interact. energy: -0.152 local terms energy: -381.366633 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -73.085 flat angles C4'-P-C4' energy: -83.185 flat angles P-C4'-P energy: -48.025 tors. eta vs tors. theta energy: -121.024 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1334.468504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.468504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.516400 (E_RNA) where: Base-Base interactions energy: -957.317 where: short stacking energy: -380.318 Base-Backbone interact. energy: -1.268 local terms energy: -377.931670 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -70.759 flat angles C4'-P-C4' energy: -87.893 flat angles P-C4'-P energy: -48.126 tors. eta vs tors. theta energy: -110.409 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1264.278605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.278605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.135257 (E_RNA) where: Base-Base interactions energy: -891.143 where: short stacking energy: -363.297 Base-Backbone interact. energy: -3.577 local terms energy: -372.415390 where: bonds (distance) C4'-P energy: -69.489 bonds (distance) P-C4' energy: -66.241 flat angles C4'-P-C4' energy: -78.995 flat angles P-C4'-P energy: -54.922 tors. eta vs tors. theta energy: -102.767 Dist. restrs. and SS energy: 2.857 (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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1256.278355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.278355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.946507 (E_RNA) where: Base-Base interactions energy: -900.083 where: short stacking energy: -365.823 Base-Backbone interact. energy: 1.652 local terms energy: -360.515162 where: bonds (distance) C4'-P energy: -63.539 bonds (distance) P-C4' energy: -65.350 flat angles C4'-P-C4' energy: -78.257 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -105.899 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1153.494613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.494613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.656738 (E_RNA) where: Base-Base interactions energy: -832.249 where: short stacking energy: -330.820 Base-Backbone interact. energy: -0.867 local terms energy: -332.540358 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -77.263 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -94.042 Dist. restrs. and SS energy: 12.162 (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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1180.706896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.706896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.962151 (E_RNA) where: Base-Base interactions energy: -872.689 where: short stacking energy: -350.955 Base-Backbone interact. energy: 2.299 local terms energy: -321.572360 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -72.547 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -98.273 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1111.818428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.818428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.003235 (E_RNA) where: Base-Base interactions energy: -798.996 where: short stacking energy: -312.731 Base-Backbone interact. energy: -0.147 local terms energy: -323.860344 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -67.971 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -81.175 Dist. restrs. and SS energy: 11.185 (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: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1465.814275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.814275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.224606 (E_RNA) where: Base-Base interactions energy: -1027.035 where: short stacking energy: -423.117 Base-Backbone interact. energy: -0.843 local terms energy: -438.346938 where: bonds (distance) C4'-P energy: -82.635 bonds (distance) P-C4' energy: -82.075 flat angles C4'-P-C4' energy: -88.474 flat angles P-C4'-P energy: -61.232 tors. eta vs tors. theta energy: -123.931 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: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1428.599403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.599403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.308444 (E_RNA) where: Base-Base interactions energy: -1017.189 where: short stacking energy: -422.574 Base-Backbone interact. energy: -1.762 local terms energy: -417.357301 where: bonds (distance) C4'-P energy: -72.519 bonds (distance) P-C4' energy: -78.480 flat angles C4'-P-C4' energy: -89.952 flat angles P-C4'-P energy: -57.813 tors. eta vs tors. theta energy: -118.593 Dist. restrs. and SS energy: 7.709 (S_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: 128 Temperature: 1.000000 Total energy: -1401.008529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.008529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.625212 (E_RNA) where: Base-Base interactions energy: -1004.809 where: short stacking energy: -419.346 Base-Backbone interact. energy: -0.899 local terms energy: -397.917459 where: bonds (distance) C4'-P energy: -65.157 bonds (distance) P-C4' energy: -77.013 flat angles C4'-P-C4' energy: -85.147 flat angles P-C4'-P energy: -57.997 tors. eta vs tors. theta energy: -112.604 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: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1380.178462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.178462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.663171 (E_RNA) where: Base-Base interactions energy: -999.713 where: short stacking energy: -412.138 Base-Backbone interact. energy: -3.342 local terms energy: -379.608095 where: bonds (distance) C4'-P energy: -69.872 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -78.494 flat angles P-C4'-P energy: -48.615 tors. eta vs tors. theta energy: -118.497 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1373.516288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.516288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.517568 (E_RNA) where: Base-Base interactions energy: -975.589 where: short stacking energy: -387.096 Base-Backbone interact. energy: -0.426 local terms energy: -399.502493 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -72.656 flat angles C4'-P-C4' energy: -91.778 flat angles P-C4'-P energy: -60.369 tors. eta vs tors. theta energy: -117.099 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1285.609847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.609847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.844412 (E_RNA) where: Base-Base interactions energy: -915.190 where: short stacking energy: -377.571 Base-Backbone interact. energy: 7.903 local terms energy: -380.557254 where: bonds (distance) C4'-P energy: -69.311 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -115.718 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1255.095267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.095267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.103130 (E_RNA) where: Base-Base interactions energy: -902.926 where: short stacking energy: -352.737 Base-Backbone interact. energy: 0.489 local terms energy: -357.666023 where: bonds (distance) C4'-P energy: -68.146 bonds (distance) P-C4' energy: -76.497 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -48.931 tors. eta vs tors. theta energy: -95.327 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1159.454507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.454507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.506747 (E_RNA) where: Base-Base interactions energy: -828.827 where: short stacking energy: -343.164 Base-Backbone interact. energy: 3.054 local terms energy: -342.733831 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -67.727 flat angles C4'-P-C4' energy: -75.043 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -100.163 Dist. restrs. and SS energy: 9.052 (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: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1137.871824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.871824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.217925 (E_RNA) where: Base-Base interactions energy: -832.440 where: short stacking energy: -323.237 Base-Backbone interact. energy: 2.177 local terms energy: -314.954890 where: bonds (distance) C4'-P energy: -65.588 bonds (distance) P-C4' energy: -66.033 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -83.525 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1089.616778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.616778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.819841 (E_RNA) where: Base-Base interactions energy: -810.572 where: short stacking energy: -304.375 Base-Backbone interact. energy: -1.866 local terms energy: -283.380984 where: bonds (distance) C4'-P energy: -57.527 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -71.830 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -77.941 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1478.410487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.410487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.079565 (E_RNA) where: Base-Base interactions energy: -1046.173 where: short stacking energy: -428.210 Base-Backbone interact. energy: 4.052 local terms energy: -436.957961 where: bonds (distance) C4'-P energy: -75.857 bonds (distance) P-C4' energy: -80.067 flat angles C4'-P-C4' energy: -85.953 flat angles P-C4'-P energy: -67.759 tors. eta vs tors. theta energy: -127.321 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: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1422.091342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.091342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.429431 (E_RNA) where: Base-Base interactions energy: -1028.724 where: short stacking energy: -422.315 Base-Backbone interact. energy: -3.051 local terms energy: -398.653734 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -72.143 flat angles C4'-P-C4' energy: -88.286 flat angles P-C4'-P energy: -57.258 tors. eta vs tors. theta energy: -124.224 Dist. restrs. and SS energy: 8.338 (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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1411.535930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.535930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.412225 (E_RNA) where: Base-Base interactions energy: -996.843 where: short stacking energy: -431.153 Base-Backbone interact. energy: 0.476 local terms energy: -420.045523 where: bonds (distance) C4'-P energy: -69.756 bonds (distance) P-C4' energy: -73.338 flat angles C4'-P-C4' energy: -89.855 flat angles P-C4'-P energy: -61.154 tors. eta vs tors. theta energy: -125.943 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: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1403.887834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.887834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.153871 (E_RNA) where: Base-Base interactions energy: -1001.646 where: short stacking energy: -411.030 Base-Backbone interact. energy: -0.448 local terms energy: -404.060522 where: bonds (distance) C4'-P energy: -74.500 bonds (distance) P-C4' energy: -70.411 flat angles C4'-P-C4' energy: -96.668 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -116.397 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1362.045058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.045058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.407399 (E_RNA) where: Base-Base interactions energy: -958.164 where: short stacking energy: -382.378 Base-Backbone interact. energy: -0.387 local terms energy: -405.856201 where: bonds (distance) C4'-P energy: -68.556 bonds (distance) P-C4' energy: -74.469 flat angles C4'-P-C4' energy: -85.726 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -123.515 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1292.010332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.010332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.990836 (E_RNA) where: Base-Base interactions energy: -952.431 where: short stacking energy: -392.203 Base-Backbone interact. energy: 11.118 local terms energy: -355.678746 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -77.876 flat angles P-C4'-P energy: -56.509 tors. eta vs tors. theta energy: -99.524 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: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1229.349232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.349232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.705776 (E_RNA) where: Base-Base interactions energy: -878.891 where: short stacking energy: -361.714 Base-Backbone interact. energy: -2.963 local terms energy: -353.852174 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -76.464 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -105.104 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1149.996712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.996712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.179939 (E_RNA) where: Base-Base interactions energy: -815.643 where: short stacking energy: -321.750 Base-Backbone interact. energy: 0.001 local terms energy: -340.537891 where: bonds (distance) C4'-P energy: -70.783 bonds (distance) P-C4' energy: -66.592 flat angles C4'-P-C4' energy: -77.421 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -83.444 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1200.281535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.281535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.663163 (E_RNA) where: Base-Base interactions energy: -862.512 where: short stacking energy: -343.553 Base-Backbone interact. energy: 1.450 local terms energy: -342.601157 where: bonds (distance) C4'-P energy: -64.301 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -78.234 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -101.969 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1077.457160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.457160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.969747 (E_RNA) where: Base-Base interactions energy: -775.794 where: short stacking energy: -309.979 Base-Backbone interact. energy: -1.794 local terms energy: -304.381739 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -63.505 flat angles C4'-P-C4' energy: -75.495 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -86.746 Dist. restrs. and SS energy: 4.513 (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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1469.805129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.805129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.075428 (E_RNA) where: Base-Base interactions energy: -1044.594 where: short stacking energy: -429.355 Base-Backbone interact. energy: -1.729 local terms energy: -430.752200 where: bonds (distance) C4'-P energy: -80.551 bonds (distance) P-C4' energy: -88.848 flat angles C4'-P-C4' energy: -91.105 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -124.141 Dist. restrs. and SS energy: 7.270 (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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1428.342807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.342807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.587903 (E_RNA) where: Base-Base interactions energy: -1025.072 where: short stacking energy: -423.402 Base-Backbone interact. energy: 5.190 local terms energy: -408.705926 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -84.167 flat angles C4'-P-C4' energy: -83.380 flat angles P-C4'-P energy: -64.715 tors. eta vs tors. theta energy: -123.303 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1415.561554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.561554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.415406 (E_RNA) where: Base-Base interactions energy: -998.092 where: short stacking energy: -403.263 Base-Backbone interact. energy: -0.558 local terms energy: -418.766065 where: bonds (distance) C4'-P energy: -73.262 bonds (distance) P-C4' energy: -79.198 flat angles C4'-P-C4' energy: -83.952 flat angles P-C4'-P energy: -60.173 tors. eta vs tors. theta energy: -122.180 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1372.526718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.526718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.377520 (E_RNA) where: Base-Base interactions energy: -968.621 where: short stacking energy: -407.255 Base-Backbone interact. energy: -0.241 local terms energy: -409.514984 where: bonds (distance) C4'-P energy: -80.605 bonds (distance) P-C4' energy: -72.826 flat angles C4'-P-C4' energy: -81.266 flat angles P-C4'-P energy: -46.647 tors. eta vs tors. theta energy: -128.171 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1351.366474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.366474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.590468 (E_RNA) where: Base-Base interactions energy: -964.068 where: short stacking energy: -397.986 Base-Backbone interact. energy: -2.952 local terms energy: -387.570528 where: bonds (distance) C4'-P energy: -69.349 bonds (distance) P-C4' energy: -72.260 flat angles C4'-P-C4' energy: -78.891 flat angles P-C4'-P energy: -56.983 tors. eta vs tors. theta energy: -110.088 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1275.823170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.823170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.481774 (E_RNA) where: Base-Base interactions energy: -923.813 where: short stacking energy: -384.211 Base-Backbone interact. energy: 2.074 local terms energy: -356.743437 where: bonds (distance) C4'-P energy: -59.945 bonds (distance) P-C4' energy: -70.430 flat angles C4'-P-C4' energy: -77.089 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -107.948 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: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1219.545910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.545910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.851352 (E_RNA) where: Base-Base interactions energy: -867.552 where: short stacking energy: -344.306 Base-Backbone interact. energy: -2.122 local terms energy: -359.177313 where: bonds (distance) C4'-P energy: -70.042 bonds (distance) P-C4' energy: -70.099 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -51.187 tors. eta vs tors. theta energy: -100.292 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: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1120.231267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.231267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.639546 (E_RNA) where: Base-Base interactions energy: -799.735 where: short stacking energy: -306.752 Base-Backbone interact. energy: 1.278 local terms energy: -331.183330 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -87.980 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: 9.408 (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: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1170.929457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.929457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.749725 (E_RNA) where: Base-Base interactions energy: -853.869 where: short stacking energy: -341.145 Base-Backbone interact. energy: -0.464 local terms energy: -318.416691 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -70.993 flat angles C4'-P-C4' energy: -70.517 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -88.439 Dist. restrs. and SS energy: 1.820 (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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1022.956586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.956586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.762902 (E_RNA) where: Base-Base interactions energy: -750.593 where: short stacking energy: -289.224 Base-Backbone interact. energy: -2.909 local terms energy: -287.261329 where: bonds (distance) C4'-P energy: -70.245 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -64.818 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -73.986 Dist. restrs. and SS energy: 17.806 (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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1440.725550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.725550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.141286 (E_RNA) where: Base-Base interactions energy: -1018.856 where: short stacking energy: -415.960 Base-Backbone interact. energy: -1.753 local terms energy: -426.532409 where: bonds (distance) C4'-P energy: -79.057 bonds (distance) P-C4' energy: -77.123 flat angles C4'-P-C4' energy: -86.430 flat angles P-C4'-P energy: -63.990 tors. eta vs tors. theta energy: -119.932 Dist. restrs. and SS energy: 6.416 (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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1431.077535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.077535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.202939 (E_RNA) where: Base-Base interactions energy: -1007.795 where: short stacking energy: -418.828 Base-Backbone interact. energy: -2.221 local terms energy: -423.187013 where: bonds (distance) C4'-P energy: -74.706 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -98.013 flat angles P-C4'-P energy: -58.626 tors. eta vs tors. theta energy: -117.310 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1408.858976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.858976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.422396 (E_RNA) where: Base-Base interactions energy: -1010.425 where: short stacking energy: -408.976 Base-Backbone interact. energy: 4.059 local terms energy: -404.055669 where: bonds (distance) C4'-P energy: -76.453 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -86.612 flat angles P-C4'-P energy: -64.107 tors. eta vs tors. theta energy: -114.262 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1379.802664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.802664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.232206 (E_RNA) where: Base-Base interactions energy: -981.251 where: short stacking energy: -411.993 Base-Backbone interact. energy: -3.262 local terms energy: -398.719475 where: bonds (distance) C4'-P energy: -76.344 bonds (distance) P-C4' energy: -72.623 flat angles C4'-P-C4' energy: -71.277 flat angles P-C4'-P energy: -56.563 tors. eta vs tors. theta energy: -121.911 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1340.627975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.627975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.893055 (E_RNA) where: Base-Base interactions energy: -962.108 where: short stacking energy: -383.909 Base-Backbone interact. energy: -2.563 local terms energy: -379.222277 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -73.576 flat angles C4'-P-C4' energy: -82.836 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -117.559 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1264.106742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.106742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.123849 (E_RNA) where: Base-Base interactions energy: -906.420 where: short stacking energy: -352.178 Base-Backbone interact. energy: -2.133 local terms energy: -366.571749 where: bonds (distance) C4'-P energy: -72.089 bonds (distance) P-C4' energy: -74.588 flat angles C4'-P-C4' energy: -80.331 flat angles P-C4'-P energy: -47.051 tors. eta vs tors. theta energy: -92.513 Dist. restrs. and SS energy: 11.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1258.506168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.506168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.171119 (E_RNA) where: Base-Base interactions energy: -912.330 where: short stacking energy: -359.066 Base-Backbone interact. energy: -0.013 local terms energy: -347.827360 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -77.600 flat angles P-C4'-P energy: -49.920 tors. eta vs tors. theta energy: -102.516 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1182.572793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.572793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.803739 (E_RNA) where: Base-Base interactions energy: -832.852 where: short stacking energy: -334.398 Base-Backbone interact. energy: 3.020 local terms energy: -357.972091 where: bonds (distance) C4'-P energy: -68.649 bonds (distance) P-C4' energy: -71.971 flat angles C4'-P-C4' energy: -74.827 flat angles P-C4'-P energy: -52.733 tors. eta vs tors. theta energy: -89.791 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1088.474315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.474315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.534478 (E_RNA) where: Base-Base interactions energy: -772.978 where: short stacking energy: -309.180 Base-Backbone interact. energy: -2.593 local terms energy: -322.963967 where: bonds (distance) C4'-P energy: -66.068 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -88.541 Dist. restrs. and SS energy: 10.060 (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: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -996.036843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.036843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.203126 (E_RNA) where: Base-Base interactions energy: -724.221 where: short stacking energy: -274.560 Base-Backbone interact. energy: -2.803 local terms energy: -274.178909 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -69.440 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1469.187375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.187375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.123577 (E_RNA) where: Base-Base interactions energy: -1027.404 where: short stacking energy: -423.264 Base-Backbone interact. energy: -2.949 local terms energy: -440.770764 where: bonds (distance) C4'-P energy: -78.539 bonds (distance) P-C4' energy: -81.961 flat angles C4'-P-C4' energy: -92.382 flat angles P-C4'-P energy: -71.815 tors. eta vs tors. theta energy: -116.075 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1423.943607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.943607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.874754 (E_RNA) where: Base-Base interactions energy: -1014.709 where: short stacking energy: -427.376 Base-Backbone interact. energy: 0.298 local terms energy: -417.463474 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -88.300 flat angles P-C4'-P energy: -67.358 tors. eta vs tors. theta energy: -123.552 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1427.449220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.449220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.130320 (E_RNA) where: Base-Base interactions energy: -1004.495 where: short stacking energy: -412.794 Base-Backbone interact. energy: 5.291 local terms energy: -428.926248 where: bonds (distance) C4'-P energy: -83.712 bonds (distance) P-C4' energy: -75.327 flat angles C4'-P-C4' energy: -88.953 flat angles P-C4'-P energy: -60.600 tors. eta vs tors. theta energy: -120.335 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1359.569709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.569709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.786346 (E_RNA) where: Base-Base interactions energy: -974.542 where: short stacking energy: -404.871 Base-Backbone interact. energy: -2.013 local terms energy: -387.230746 where: bonds (distance) C4'-P energy: -70.869 bonds (distance) P-C4' energy: -67.909 flat angles C4'-P-C4' energy: -82.084 flat angles P-C4'-P energy: -47.866 tors. eta vs tors. theta energy: -118.502 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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1325.819534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.819534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.006884 (E_RNA) where: Base-Base interactions energy: -930.504 where: short stacking energy: -395.983 Base-Backbone interact. energy: 0.331 local terms energy: -399.833954 where: bonds (distance) C4'-P energy: -79.553 bonds (distance) P-C4' energy: -60.423 flat angles C4'-P-C4' energy: -87.917 flat angles P-C4'-P energy: -59.188 tors. eta vs tors. theta energy: -112.753 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1275.547397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.547397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.721675 (E_RNA) where: Base-Base interactions energy: -903.928 where: short stacking energy: -360.935 Base-Backbone interact. energy: -1.415 local terms energy: -378.378961 where: bonds (distance) C4'-P energy: -74.746 bonds (distance) P-C4' energy: -89.071 flat angles C4'-P-C4' energy: -72.075 flat angles P-C4'-P energy: -48.332 tors. eta vs tors. theta energy: -94.155 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1252.402358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.402358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.209676 (E_RNA) where: Base-Base interactions energy: -899.273 where: short stacking energy: -351.210 Base-Backbone interact. energy: 0.369 local terms energy: -355.305929 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -78.089 flat angles P-C4'-P energy: -55.053 tors. eta vs tors. theta energy: -101.060 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1171.221964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.221964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.333651 (E_RNA) where: Base-Base interactions energy: -828.836 where: short stacking energy: -333.931 Base-Backbone interact. energy: -1.130 local terms energy: -350.367741 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -72.102 flat angles C4'-P-C4' energy: -73.851 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -95.746 Dist. restrs. and SS energy: 9.112 (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: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1123.817260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.817260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.235115 (E_RNA) where: Base-Base interactions energy: -801.978 where: short stacking energy: -317.656 Base-Backbone interact. energy: 2.005 local terms energy: -331.261862 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -69.399 flat angles P-C4'-P energy: -51.059 tors. eta vs tors. theta energy: -83.535 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1035.741638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.741638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.428149 (E_RNA) where: Base-Base interactions energy: -755.412 where: short stacking energy: -273.653 Base-Backbone interact. energy: 3.926 local terms energy: -294.942214 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -76.279 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -69.653 Dist. restrs. and SS energy: 10.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1460.914391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.914391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.487401 (E_RNA) where: Base-Base interactions energy: -1028.062 where: short stacking energy: -412.714 Base-Backbone interact. energy: 1.618 local terms energy: -436.043294 where: bonds (distance) C4'-P energy: -86.112 bonds (distance) P-C4' energy: -82.857 flat angles C4'-P-C4' energy: -87.373 flat angles P-C4'-P energy: -60.831 tors. eta vs tors. theta energy: -118.869 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1455.712580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.712580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.901652 (E_RNA) where: Base-Base interactions energy: -1045.451 where: short stacking energy: -421.900 Base-Backbone interact. energy: 0.018 local terms energy: -417.468401 where: bonds (distance) C4'-P energy: -79.992 bonds (distance) P-C4' energy: -77.723 flat angles C4'-P-C4' energy: -88.151 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -115.511 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1444.389069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.389069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.141853 (E_RNA) where: Base-Base interactions energy: -1016.072 where: short stacking energy: -440.139 Base-Backbone interact. energy: -2.236 local terms energy: -426.834277 where: bonds (distance) C4'-P energy: -79.468 bonds (distance) P-C4' energy: -71.893 flat angles C4'-P-C4' energy: -83.100 flat angles P-C4'-P energy: -57.896 tors. eta vs tors. theta energy: -134.477 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1366.136707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.136707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.921808 (E_RNA) where: Base-Base interactions energy: -963.063 where: short stacking energy: -404.053 Base-Backbone interact. energy: -3.771 local terms energy: -404.087334 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -92.323 flat angles P-C4'-P energy: -49.982 tors. eta vs tors. theta energy: -119.121 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1314.603862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.603862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.623150 (E_RNA) where: Base-Base interactions energy: -950.824 where: short stacking energy: -386.248 Base-Backbone interact. energy: 3.444 local terms energy: -370.243688 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -68.469 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -56.273 tors. eta vs tors. theta energy: -111.340 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1298.062470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.062470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.773484 (E_RNA) where: Base-Base interactions energy: -929.694 where: short stacking energy: -363.545 Base-Backbone interact. energy: -2.228 local terms energy: -368.851439 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -73.653 flat angles C4'-P-C4' energy: -76.113 flat angles P-C4'-P energy: -62.587 tors. eta vs tors. theta energy: -105.768 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1247.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.984125 (E_RNA) where: Base-Base interactions energy: -880.154 where: short stacking energy: -358.529 Base-Backbone interact. energy: -2.488 local terms energy: -371.342612 where: bonds (distance) C4'-P energy: -65.112 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -83.186 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -101.528 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1224.957217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.957217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.889063 (E_RNA) where: Base-Base interactions energy: -871.761 where: short stacking energy: -343.760 Base-Backbone interact. energy: -0.895 local terms energy: -359.233006 where: bonds (distance) C4'-P energy: -74.788 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -86.187 flat angles P-C4'-P energy: -54.636 tors. eta vs tors. theta energy: -92.937 Dist. restrs. and SS energy: 6.932 (S_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: 133 Temperature: 1.300000 Total energy: -1099.791026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.791026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.942361 (E_RNA) where: Base-Base interactions energy: -791.640 where: short stacking energy: -314.772 Base-Backbone interact. energy: 2.850 local terms energy: -323.152048 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -71.708 flat angles C4'-P-C4' energy: -68.566 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: 12.151 (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: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1063.589533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.589533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.853792 (E_RNA) where: Base-Base interactions energy: -773.155 where: short stacking energy: -297.301 Base-Backbone interact. energy: -1.689 local terms energy: -293.009155 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -69.941 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -72.467 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: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1483.809031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.809031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.470632 (E_RNA) where: Base-Base interactions energy: -1028.286 where: short stacking energy: -424.182 Base-Backbone interact. energy: -2.351 local terms energy: -455.833165 where: bonds (distance) C4'-P energy: -83.611 bonds (distance) P-C4' energy: -90.386 flat angles C4'-P-C4' energy: -91.691 flat angles P-C4'-P energy: -65.788 tors. eta vs tors. theta energy: -124.358 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1431.839871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.839871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.784863 (E_RNA) where: Base-Base interactions energy: -1014.849 where: short stacking energy: -427.846 Base-Backbone interact. energy: 0.008 local terms energy: -422.943657 where: bonds (distance) C4'-P energy: -82.657 bonds (distance) P-C4' energy: -81.811 flat angles C4'-P-C4' energy: -80.710 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -123.985 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1412.146854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.146854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.750811 (E_RNA) where: Base-Base interactions energy: -991.464 where: short stacking energy: -404.427 Base-Backbone interact. energy: 4.617 local terms energy: -425.904456 where: bonds (distance) C4'-P energy: -80.976 bonds (distance) P-C4' energy: -69.195 flat angles C4'-P-C4' energy: -93.828 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -121.884 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1375.104314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.104314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.353137 (E_RNA) where: Base-Base interactions energy: -976.295 where: short stacking energy: -401.354 Base-Backbone interact. energy: -1.924 local terms energy: -400.133949 where: bonds (distance) C4'-P energy: -72.882 bonds (distance) P-C4' energy: -68.571 flat angles C4'-P-C4' energy: -84.587 flat angles P-C4'-P energy: -52.385 tors. eta vs tors. theta energy: -121.709 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: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1361.877219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.877219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.547085 (E_RNA) where: Base-Base interactions energy: -967.785 where: short stacking energy: -411.227 Base-Backbone interact. energy: 1.571 local terms energy: -396.332796 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -79.757 flat angles C4'-P-C4' energy: -80.581 flat angles P-C4'-P energy: -61.024 tors. eta vs tors. theta energy: -120.691 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1280.508950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.508950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.944800 (E_RNA) where: Base-Base interactions energy: -916.707 where: short stacking energy: -355.255 Base-Backbone interact. energy: -3.463 local terms energy: -362.775182 where: bonds (distance) C4'-P energy: -67.645 bonds (distance) P-C4' energy: -70.309 flat angles C4'-P-C4' energy: -81.186 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -102.321 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1214.792740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.792740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.210023 (E_RNA) where: Base-Base interactions energy: -871.471 where: short stacking energy: -343.717 Base-Backbone interact. energy: -2.582 local terms energy: -344.157067 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -75.875 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -98.050 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: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1198.129023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.129023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.077118 (E_RNA) where: Base-Base interactions energy: -871.506 where: short stacking energy: -328.455 Base-Backbone interact. energy: -2.359 local terms energy: -327.212382 where: bonds (distance) C4'-P energy: -68.259 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -74.621 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -91.819 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1109.764505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.764505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.102413 (E_RNA) where: Base-Base interactions energy: -786.197 where: short stacking energy: -322.766 Base-Backbone interact. energy: -1.215 local terms energy: -330.690103 where: bonds (distance) C4'-P energy: -70.719 bonds (distance) P-C4' energy: -62.816 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: 8.338 (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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1022.062619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.062619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.490199 (E_RNA) where: Base-Base interactions energy: -720.259 where: short stacking energy: -273.407 Base-Backbone interact. energy: -0.712 local terms energy: -311.518631 where: bonds (distance) C4'-P energy: -66.904 bonds (distance) P-C4' energy: -67.914 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -78.957 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1482.358434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.358434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.262273 (E_RNA) where: Base-Base interactions energy: -1045.844 where: short stacking energy: -427.787 Base-Backbone interact. energy: -1.245 local terms energy: -438.173784 where: bonds (distance) C4'-P energy: -76.726 bonds (distance) P-C4' energy: -81.287 flat angles C4'-P-C4' energy: -95.128 flat angles P-C4'-P energy: -61.914 tors. eta vs tors. theta energy: -123.118 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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1442.549412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.549412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.336833 (E_RNA) where: Base-Base interactions energy: -1040.823 where: short stacking energy: -423.038 Base-Backbone interact. energy: 4.305 local terms energy: -406.818989 where: bonds (distance) C4'-P energy: -74.054 bonds (distance) P-C4' energy: -66.734 flat angles C4'-P-C4' energy: -85.174 flat angles P-C4'-P energy: -60.329 tors. eta vs tors. theta energy: -120.530 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1415.706961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.706961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.665515 (E_RNA) where: Base-Base interactions energy: -1019.372 where: short stacking energy: -417.935 Base-Backbone interact. energy: -0.041 local terms energy: -404.252915 where: bonds (distance) C4'-P energy: -71.260 bonds (distance) P-C4' energy: -65.724 flat angles C4'-P-C4' energy: -85.482 flat angles P-C4'-P energy: -59.593 tors. eta vs tors. theta energy: -122.194 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1398.796457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.796457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.890555 (E_RNA) where: Base-Base interactions energy: -988.751 where: short stacking energy: -400.866 Base-Backbone interact. energy: 1.384 local terms energy: -412.523335 where: bonds (distance) C4'-P energy: -76.002 bonds (distance) P-C4' energy: -68.738 flat angles C4'-P-C4' energy: -95.153 flat angles P-C4'-P energy: -51.862 tors. eta vs tors. theta energy: -120.769 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1349.090260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.090260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.074713 (E_RNA) where: Base-Base interactions energy: -947.387 where: short stacking energy: -384.209 Base-Backbone interact. energy: 2.735 local terms energy: -409.422990 where: bonds (distance) C4'-P energy: -81.148 bonds (distance) P-C4' energy: -65.426 flat angles C4'-P-C4' energy: -83.111 flat angles P-C4'-P energy: -64.796 tors. eta vs tors. theta energy: -114.942 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1274.524632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.524632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.632557 (E_RNA) where: Base-Base interactions energy: -897.103 where: short stacking energy: -367.425 Base-Backbone interact. energy: -1.895 local terms energy: -378.635170 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -70.561 flat angles C4'-P-C4' energy: -82.411 flat angles P-C4'-P energy: -51.322 tors. eta vs tors. theta energy: -110.419 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1216.252188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.252188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.566658 (E_RNA) where: Base-Base interactions energy: -856.645 where: short stacking energy: -350.811 Base-Backbone interact. energy: -1.000 local terms energy: -363.921857 where: bonds (distance) C4'-P energy: -69.842 bonds (distance) P-C4' energy: -81.789 flat angles C4'-P-C4' energy: -67.101 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -98.495 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1225.242170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.242170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.590951 (E_RNA) where: Base-Base interactions energy: -895.596 where: short stacking energy: -340.919 Base-Backbone interact. energy: -3.239 local terms energy: -331.756638 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -75.627 flat angles P-C4'-P energy: -48.390 tors. eta vs tors. theta energy: -88.730 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1082.721641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.721641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.559361 (E_RNA) where: Base-Base interactions energy: -776.679 where: short stacking energy: -309.710 Base-Backbone interact. energy: -2.259 local terms energy: -312.621112 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -69.903 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -73.007 Dist. restrs. and SS energy: 8.838 (S_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: 135 Temperature: 1.350000 Total energy: -1031.837574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.837574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.627653 (E_RNA) where: Base-Base interactions energy: -734.505 where: short stacking energy: -291.423 Base-Backbone interact. energy: 3.185 local terms energy: -316.307124 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -84.090 Dist. restrs. and SS energy: 15.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1489.812253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.812253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.945175 (E_RNA) where: Base-Base interactions energy: -1046.023 where: short stacking energy: -431.014 Base-Backbone interact. energy: -2.682 local terms energy: -444.239940 where: bonds (distance) C4'-P energy: -76.788 bonds (distance) P-C4' energy: -79.980 flat angles C4'-P-C4' energy: -93.194 flat angles P-C4'-P energy: -70.027 tors. eta vs tors. theta energy: -124.250 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: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1447.006764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.006764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.776900 (E_RNA) where: Base-Base interactions energy: -1008.346 where: short stacking energy: -422.043 Base-Backbone interact. energy: 0.796 local terms energy: -440.227460 where: bonds (distance) C4'-P energy: -73.922 bonds (distance) P-C4' energy: -87.738 flat angles C4'-P-C4' energy: -85.009 flat angles P-C4'-P energy: -70.925 tors. eta vs tors. theta energy: -122.634 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1397.464383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.464383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.237547 (E_RNA) where: Base-Base interactions energy: -1004.576 where: short stacking energy: -398.235 Base-Backbone interact. energy: 0.053 local terms energy: -399.714189 where: bonds (distance) C4'-P energy: -83.659 bonds (distance) P-C4' energy: -67.811 flat angles C4'-P-C4' energy: -81.604 flat angles P-C4'-P energy: -55.671 tors. eta vs tors. theta energy: -110.969 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1399.857830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.857830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.563166 (E_RNA) where: Base-Base interactions energy: -1005.632 where: short stacking energy: -427.519 Base-Backbone interact. energy: -0.073 local terms energy: -396.858371 where: bonds (distance) C4'-P energy: -67.622 bonds (distance) P-C4' energy: -66.623 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -61.042 tors. eta vs tors. theta energy: -129.630 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1347.648306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.648306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.735364 (E_RNA) where: Base-Base interactions energy: -951.144 where: short stacking energy: -393.087 Base-Backbone interact. energy: 4.971 local terms energy: -404.563066 where: bonds (distance) C4'-P energy: -67.890 bonds (distance) P-C4' energy: -76.372 flat angles C4'-P-C4' energy: -80.747 flat angles P-C4'-P energy: -59.547 tors. eta vs tors. theta energy: -120.007 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1285.563312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.563312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.537878 (E_RNA) where: Base-Base interactions energy: -899.599 where: short stacking energy: -359.981 Base-Backbone interact. energy: -1.034 local terms energy: -387.904763 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -80.385 flat angles C4'-P-C4' energy: -87.525 flat angles P-C4'-P energy: -54.749 tors. eta vs tors. theta energy: -108.216 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1239.701566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.701566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.361795 (E_RNA) where: Base-Base interactions energy: -899.956 where: short stacking energy: -356.441 Base-Backbone interact. energy: -1.310 local terms energy: -341.095984 where: bonds (distance) C4'-P energy: -66.506 bonds (distance) P-C4' energy: -72.080 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -97.917 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1222.670760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.670760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.535776 (E_RNA) where: Base-Base interactions energy: -862.776 where: short stacking energy: -343.782 Base-Backbone interact. energy: 6.529 local terms energy: -377.289551 where: bonds (distance) C4'-P energy: -70.461 bonds (distance) P-C4' energy: -76.240 flat angles C4'-P-C4' energy: -71.421 flat angles P-C4'-P energy: -51.594 tors. eta vs tors. theta energy: -107.574 Dist. restrs. and SS energy: 10.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1103.469582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.469582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.759378 (E_RNA) where: Base-Base interactions energy: -779.007 where: short stacking energy: -304.475 Base-Backbone interact. energy: 1.190 local terms energy: -331.943060 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -74.263 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -85.381 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: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -909.102615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.102615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.472903 (E_RNA) where: Base-Base interactions energy: -652.744 where: short stacking energy: -257.709 Base-Backbone interact. energy: -2.777 local terms energy: -275.952113 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: 22.370 (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: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1471.022512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.022512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.328002 (E_RNA) where: Base-Base interactions energy: -1033.098 where: short stacking energy: -424.449 Base-Backbone interact. energy: 1.381 local terms energy: -442.611211 where: bonds (distance) C4'-P energy: -83.462 bonds (distance) P-C4' energy: -80.675 flat angles C4'-P-C4' energy: -92.399 flat angles P-C4'-P energy: -63.302 tors. eta vs tors. theta energy: -122.774 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: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1442.074131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.074131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.826156 (E_RNA) where: Base-Base interactions energy: -1025.307 where: short stacking energy: -433.925 Base-Backbone interact. energy: 3.148 local terms energy: -420.667093 where: bonds (distance) C4'-P energy: -64.756 bonds (distance) P-C4' energy: -83.040 flat angles C4'-P-C4' energy: -87.667 flat angles P-C4'-P energy: -59.686 tors. eta vs tors. theta energy: -125.518 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1396.148537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.148537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.240736 (E_RNA) where: Base-Base interactions energy: -1010.485 where: short stacking energy: -410.647 Base-Backbone interact. energy: 1.257 local terms energy: -393.012854 where: bonds (distance) C4'-P energy: -65.024 bonds (distance) P-C4' energy: -68.072 flat angles C4'-P-C4' energy: -86.707 flat angles P-C4'-P energy: -57.773 tors. eta vs tors. theta energy: -115.437 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1400.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.234924 (E_RNA) where: Base-Base interactions energy: -984.618 where: short stacking energy: -413.285 Base-Backbone interact. energy: 2.112 local terms energy: -420.728168 where: bonds (distance) C4'-P energy: -71.373 bonds (distance) P-C4' energy: -79.748 flat angles C4'-P-C4' energy: -82.551 flat angles P-C4'-P energy: -61.924 tors. eta vs tors. theta energy: -125.133 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: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1368.267341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.267341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.357617 (E_RNA) where: Base-Base interactions energy: -963.718 where: short stacking energy: -394.951 Base-Backbone interact. energy: -2.043 local terms energy: -406.597459 where: bonds (distance) C4'-P energy: -67.331 bonds (distance) P-C4' energy: -74.976 flat angles C4'-P-C4' energy: -74.554 flat angles P-C4'-P energy: -64.824 tors. eta vs tors. theta energy: -124.912 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1290.798208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.798208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.108078 (E_RNA) where: Base-Base interactions energy: -905.128 where: short stacking energy: -360.873 Base-Backbone interact. energy: -1.963 local terms energy: -386.016949 where: bonds (distance) C4'-P energy: -71.083 bonds (distance) P-C4' energy: -74.069 flat angles C4'-P-C4' energy: -79.493 flat angles P-C4'-P energy: -53.654 tors. eta vs tors. theta energy: -107.719 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1286.535722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.535722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.520061 (E_RNA) where: Base-Base interactions energy: -924.413 where: short stacking energy: -379.849 Base-Backbone interact. energy: -3.350 local terms energy: -361.757251 where: bonds (distance) C4'-P energy: -67.472 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -74.707 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -113.059 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: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1171.642205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.642205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.607534 (E_RNA) where: Base-Base interactions energy: -820.081 where: short stacking energy: -337.269 Base-Backbone interact. energy: 5.140 local terms energy: -363.666444 where: bonds (distance) C4'-P energy: -76.052 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -56.586 tors. eta vs tors. theta energy: -102.752 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1123.104371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.104371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.309520 (E_RNA) where: Base-Base interactions energy: -790.766 where: short stacking energy: -308.238 Base-Backbone interact. energy: -1.556 local terms energy: -337.987709 where: bonds (distance) C4'-P energy: -73.951 bonds (distance) P-C4' energy: -73.149 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -81.820 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -963.761068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.761068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.706702 (E_RNA) where: Base-Base interactions energy: -667.282 where: short stacking energy: -272.318 Base-Backbone interact. energy: -2.866 local terms energy: -307.558555 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -67.293 flat angles C4'-P-C4' energy: -68.337 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 13.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1473.762453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.762453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.784491 (E_RNA) where: Base-Base interactions energy: -1045.872 where: short stacking energy: -425.696 Base-Backbone interact. energy: -0.495 local terms energy: -430.417822 where: bonds (distance) C4'-P energy: -70.783 bonds (distance) P-C4' energy: -84.335 flat angles C4'-P-C4' energy: -88.237 flat angles P-C4'-P energy: -61.225 tors. eta vs tors. theta energy: -125.837 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: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1451.566768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.566768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.138837 (E_RNA) where: Base-Base interactions energy: -1043.242 where: short stacking energy: -430.804 Base-Backbone interact. energy: 1.968 local terms energy: -410.864834 where: bonds (distance) C4'-P energy: -76.168 bonds (distance) P-C4' energy: -62.931 flat angles C4'-P-C4' energy: -83.759 flat angles P-C4'-P energy: -59.340 tors. eta vs tors. theta energy: -128.666 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1372.505602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.505602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.150170 (E_RNA) where: Base-Base interactions energy: -979.556 where: short stacking energy: -408.254 Base-Backbone interact. energy: -2.306 local terms energy: -397.288592 where: bonds (distance) C4'-P energy: -66.073 bonds (distance) P-C4' energy: -72.625 flat angles C4'-P-C4' energy: -87.940 flat angles P-C4'-P energy: -60.094 tors. eta vs tors. theta energy: -110.557 Dist. restrs. and SS energy: 6.645 (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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1391.134236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.134236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.071409 (E_RNA) where: Base-Base interactions energy: -982.825 where: short stacking energy: -386.021 Base-Backbone interact. energy: -0.270 local terms energy: -408.976555 where: bonds (distance) C4'-P energy: -71.289 bonds (distance) P-C4' energy: -79.086 flat angles C4'-P-C4' energy: -85.172 flat angles P-C4'-P energy: -54.216 tors. eta vs tors. theta energy: -119.213 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1377.431863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.431863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.792285 (E_RNA) where: Base-Base interactions energy: -989.543 where: short stacking energy: -408.756 Base-Backbone interact. energy: -1.798 local terms energy: -392.452034 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -82.629 flat angles P-C4'-P energy: -63.399 tors. eta vs tors. theta energy: -125.589 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1296.428176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.428176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.470167 (E_RNA) where: Base-Base interactions energy: -928.040 where: short stacking energy: -378.530 Base-Backbone interact. energy: 0.986 local terms energy: -374.416370 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -69.663 flat angles C4'-P-C4' energy: -90.334 flat angles P-C4'-P energy: -48.730 tors. eta vs tors. theta energy: -102.486 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1235.166664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.166664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.716813 (E_RNA) where: Base-Base interactions energy: -895.977 where: short stacking energy: -352.867 Base-Backbone interact. energy: -1.734 local terms energy: -341.005644 where: bonds (distance) C4'-P energy: -72.582 bonds (distance) P-C4' energy: -54.176 flat angles C4'-P-C4' energy: -70.037 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -99.878 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: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1215.570094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.570094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.657518 (E_RNA) where: Base-Base interactions energy: -876.657 where: short stacking energy: -353.548 Base-Backbone interact. energy: 2.191 local terms energy: -346.191897 where: bonds (distance) C4'-P energy: -63.938 bonds (distance) P-C4' energy: -71.688 flat angles C4'-P-C4' energy: -70.164 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -101.120 Dist. restrs. and SS energy: 5.087 (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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1128.120476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.120476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.760175 (E_RNA) where: Base-Base interactions energy: -817.952 where: short stacking energy: -328.917 Base-Backbone interact. energy: -1.785 local terms energy: -317.022437 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -67.235 flat angles C4'-P-C4' energy: -71.597 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -86.302 Dist. restrs. and SS energy: 8.640 (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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1010.519190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.519190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.968984 (E_RNA) where: Base-Base interactions energy: -711.721 where: short stacking energy: -285.710 Base-Backbone interact. energy: 2.550 local terms energy: -310.797202 where: bonds (distance) C4'-P energy: -69.226 bonds (distance) P-C4' energy: -71.069 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -82.121 Dist. restrs. and SS energy: 9.450 (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: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1469.193015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.193015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.625493 (E_RNA) where: Base-Base interactions energy: -1040.808 where: short stacking energy: -428.103 Base-Backbone interact. energy: -1.362 local terms energy: -429.455896 where: bonds (distance) C4'-P energy: -81.111 bonds (distance) P-C4' energy: -78.424 flat angles C4'-P-C4' energy: -89.678 flat angles P-C4'-P energy: -60.879 tors. eta vs tors. theta energy: -119.364 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: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1467.647425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.647425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.589700 (E_RNA) where: Base-Base interactions energy: -1048.755 where: short stacking energy: -428.620 Base-Backbone interact. energy: 5.222 local terms energy: -425.056933 where: bonds (distance) C4'-P energy: -67.395 bonds (distance) P-C4' energy: -76.317 flat angles C4'-P-C4' energy: -88.305 flat angles P-C4'-P energy: -63.670 tors. eta vs tors. theta energy: -129.371 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1388.235905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.235905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.842064 (E_RNA) where: Base-Base interactions energy: -1001.506 where: short stacking energy: -402.567 Base-Backbone interact. energy: 3.033 local terms energy: -396.369287 where: bonds (distance) C4'-P energy: -72.840 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -78.906 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -118.827 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1374.695442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.695442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.826465 (E_RNA) where: Base-Base interactions energy: -988.966 where: short stacking energy: -410.058 Base-Backbone interact. energy: -1.496 local terms energy: -389.364181 where: bonds (distance) C4'-P energy: -74.547 bonds (distance) P-C4' energy: -78.086 flat angles C4'-P-C4' energy: -72.024 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -115.728 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1357.077200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.077200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.305051 (E_RNA) where: Base-Base interactions energy: -953.222 where: short stacking energy: -391.978 Base-Backbone interact. energy: -0.586 local terms energy: -404.496596 where: bonds (distance) C4'-P energy: -62.280 bonds (distance) P-C4' energy: -70.861 flat angles C4'-P-C4' energy: -88.134 flat angles P-C4'-P energy: -67.911 tors. eta vs tors. theta energy: -115.311 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1273.825497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.825497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.917292 (E_RNA) where: Base-Base interactions energy: -911.880 where: short stacking energy: -364.552 Base-Backbone interact. energy: -0.465 local terms energy: -362.571892 where: bonds (distance) C4'-P energy: -62.676 bonds (distance) P-C4' energy: -66.248 flat angles C4'-P-C4' energy: -85.963 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -101.058 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1269.810007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.810007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.934161 (E_RNA) where: Base-Base interactions energy: -902.149 where: short stacking energy: -360.475 Base-Backbone interact. energy: -0.451 local terms energy: -370.334130 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -75.848 flat angles C4'-P-C4' energy: -83.547 flat angles P-C4'-P energy: -53.708 tors. eta vs tors. theta energy: -99.314 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1206.157050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.157050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.876551 (E_RNA) where: Base-Base interactions energy: -862.842 where: short stacking energy: -369.979 Base-Backbone interact. energy: -2.133 local terms energy: -347.900656 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -70.441 flat angles C4'-P-C4' energy: -83.619 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -95.812 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1145.291294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.291294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.012843 (E_RNA) where: Base-Base interactions energy: -837.629 where: short stacking energy: -355.102 Base-Backbone interact. energy: -1.556 local terms energy: -318.828014 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -68.718 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -89.039 Dist. restrs. and SS energy: 12.722 (S_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: 139 Temperature: 1.350000 Total energy: -976.399418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.399418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.088609 (E_RNA) where: Base-Base interactions energy: -706.077 where: short stacking energy: -289.838 Base-Backbone interact. energy: 2.180 local terms energy: -292.191520 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -77.397 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: 19.689 (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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1491.740367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.740367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.417065 (E_RNA) where: Base-Base interactions energy: -1050.247 where: short stacking energy: -442.947 Base-Backbone interact. energy: -1.255 local terms energy: -440.914521 where: bonds (distance) C4'-P energy: -76.726 bonds (distance) P-C4' energy: -80.197 flat angles C4'-P-C4' energy: -88.843 flat angles P-C4'-P energy: -70.751 tors. eta vs tors. theta energy: -124.397 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1445.586956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.586956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.005575 (E_RNA) where: Base-Base interactions energy: -1007.807 where: short stacking energy: -413.891 Base-Backbone interact. energy: -1.399 local terms energy: -438.799770 where: bonds (distance) C4'-P energy: -88.380 bonds (distance) P-C4' energy: -76.864 flat angles C4'-P-C4' energy: -92.564 flat angles P-C4'-P energy: -58.804 tors. eta vs tors. theta energy: -122.188 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: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1398.727474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.727474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.935204 (E_RNA) where: Base-Base interactions energy: -988.180 where: short stacking energy: -393.755 Base-Backbone interact. energy: -0.958 local terms energy: -411.796876 where: bonds (distance) C4'-P energy: -85.725 bonds (distance) P-C4' energy: -66.003 flat angles C4'-P-C4' energy: -82.854 flat angles P-C4'-P energy: -62.235 tors. eta vs tors. theta energy: -114.979 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1350.411897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.411897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.136818 (E_RNA) where: Base-Base interactions energy: -967.336 where: short stacking energy: -394.755 Base-Backbone interact. energy: 0.436 local terms energy: -390.236793 where: bonds (distance) C4'-P energy: -68.205 bonds (distance) P-C4' energy: -72.531 flat angles C4'-P-C4' energy: -78.888 flat angles P-C4'-P energy: -55.392 tors. eta vs tors. theta energy: -115.221 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: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1361.866123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.866123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.973885 (E_RNA) where: Base-Base interactions energy: -971.460 where: short stacking energy: -404.945 Base-Backbone interact. energy: -1.529 local terms energy: -390.984580 where: bonds (distance) C4'-P energy: -68.878 bonds (distance) P-C4' energy: -61.583 flat angles C4'-P-C4' energy: -91.499 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -124.488 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: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1268.336806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.336806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.948758 (E_RNA) where: Base-Base interactions energy: -910.058 where: short stacking energy: -367.587 Base-Backbone interact. energy: -0.338 local terms energy: -360.552382 where: bonds (distance) C4'-P energy: -68.642 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -76.508 flat angles P-C4'-P energy: -60.158 tors. eta vs tors. theta energy: -98.658 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1274.796714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.796714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.528704 (E_RNA) where: Base-Base interactions energy: -934.472 where: short stacking energy: -372.469 Base-Backbone interact. energy: 3.301 local terms energy: -346.357306 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -77.640 flat angles P-C4'-P energy: -48.060 tors. eta vs tors. theta energy: -103.458 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1195.934487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.934487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.371427 (E_RNA) where: Base-Base interactions energy: -866.650 where: short stacking energy: -320.633 Base-Backbone interact. energy: -0.556 local terms energy: -337.165467 where: bonds (distance) C4'-P energy: -71.890 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -75.694 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -88.685 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1104.217825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.217825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.974216 (E_RNA) where: Base-Base interactions energy: -802.372 where: short stacking energy: -333.216 Base-Backbone interact. energy: 0.066 local terms energy: -315.669064 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -63.285 flat angles C4'-P-C4' energy: -70.426 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -84.223 Dist. restrs. and SS energy: 13.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1005.248005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.248005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.880772 (E_RNA) where: Base-Base interactions energy: -733.218 where: short stacking energy: -281.956 Base-Backbone interact. energy: -2.026 local terms energy: -282.637591 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -77.658 Dist. restrs. and SS energy: 12.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1489.877460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.877460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.194060 (E_RNA) where: Base-Base interactions energy: -1066.598 where: short stacking energy: -459.564 Base-Backbone interact. energy: -1.014 local terms energy: -423.582121 where: bonds (distance) C4'-P energy: -69.316 bonds (distance) P-C4' energy: -76.671 flat angles C4'-P-C4' energy: -90.980 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -129.996 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: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1423.861929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.861929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.114238 (E_RNA) where: Base-Base interactions energy: -991.387 where: short stacking energy: -413.992 Base-Backbone interact. energy: -2.460 local terms energy: -433.267519 where: bonds (distance) C4'-P energy: -78.135 bonds (distance) P-C4' energy: -83.645 flat angles C4'-P-C4' energy: -84.887 flat angles P-C4'-P energy: -65.592 tors. eta vs tors. theta energy: -121.009 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: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1369.707056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.707056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.533254 (E_RNA) where: Base-Base interactions energy: -976.743 where: short stacking energy: -394.179 Base-Backbone interact. energy: -1.687 local terms energy: -394.103796 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -85.159 flat angles C4'-P-C4' energy: -81.345 flat angles P-C4'-P energy: -52.050 tors. eta vs tors. theta energy: -110.942 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: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1346.096241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.096241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.207199 (E_RNA) where: Base-Base interactions energy: -958.209 where: short stacking energy: -394.775 Base-Backbone interact. energy: -0.803 local terms energy: -393.195266 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -72.456 flat angles C4'-P-C4' energy: -88.753 flat angles P-C4'-P energy: -61.731 tors. eta vs tors. theta energy: -103.729 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1339.482689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.482689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.589717 (E_RNA) where: Base-Base interactions energy: -949.601 where: short stacking energy: -380.532 Base-Backbone interact. energy: -2.452 local terms energy: -388.536118 where: bonds (distance) C4'-P energy: -75.981 bonds (distance) P-C4' energy: -67.103 flat angles C4'-P-C4' energy: -79.309 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -116.984 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1284.530396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.530396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.400972 (E_RNA) where: Base-Base interactions energy: -914.729 where: short stacking energy: -374.136 Base-Backbone interact. energy: 2.607 local terms energy: -374.278380 where: bonds (distance) C4'-P energy: -66.075 bonds (distance) P-C4' energy: -66.695 flat angles C4'-P-C4' energy: -81.163 flat angles P-C4'-P energy: -60.670 tors. eta vs tors. theta energy: -99.676 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1232.563594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.563594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.717525 (E_RNA) where: Base-Base interactions energy: -865.795 where: short stacking energy: -359.561 Base-Backbone interact. energy: 4.043 local terms energy: -378.964836 where: bonds (distance) C4'-P energy: -65.652 bonds (distance) P-C4' energy: -74.868 flat angles C4'-P-C4' energy: -88.158 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -99.498 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1208.292457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.292457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.726814 (E_RNA) where: Base-Base interactions energy: -884.937 where: short stacking energy: -349.869 Base-Backbone interact. energy: 1.030 local terms energy: -329.819045 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -78.156 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -104.157 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: 141 Temperature: 1.300000 Total energy: -1014.189440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.189440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.530019 (E_RNA) where: Base-Base interactions energy: -734.990 where: short stacking energy: -280.231 Base-Backbone interact. energy: -3.096 local terms energy: -284.444183 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -67.767 flat angles C4'-P-C4' energy: -66.457 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -77.748 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1021.605098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.605098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.852717 (E_RNA) where: Base-Base interactions energy: -742.253 where: short stacking energy: -292.609 Base-Backbone interact. energy: -1.102 local terms energy: -291.497179 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -69.844 Dist. restrs. and SS energy: 13.248 (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: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1470.437309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.437309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.357087 (E_RNA) where: Base-Base interactions energy: -1035.662 where: short stacking energy: -440.513 Base-Backbone interact. energy: -2.171 local terms energy: -433.524567 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -82.610 flat angles C4'-P-C4' energy: -81.703 flat angles P-C4'-P energy: -64.619 tors. eta vs tors. theta energy: -127.997 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1420.949384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.949384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.125833 (E_RNA) where: Base-Base interactions energy: -985.038 where: short stacking energy: -407.668 Base-Backbone interact. energy: -1.581 local terms energy: -436.506695 where: bonds (distance) C4'-P energy: -80.749 bonds (distance) P-C4' energy: -86.034 flat angles C4'-P-C4' energy: -84.807 flat angles P-C4'-P energy: -62.060 tors. eta vs tors. theta energy: -122.857 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1389.305210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.305210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.055905 (E_RNA) where: Base-Base interactions energy: -970.684 where: short stacking energy: -402.051 Base-Backbone interact. energy: -1.728 local terms energy: -417.643769 where: bonds (distance) C4'-P energy: -87.536 bonds (distance) P-C4' energy: -76.444 flat angles C4'-P-C4' energy: -81.216 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -121.833 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1346.233722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.233722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.603894 (E_RNA) where: Base-Base interactions energy: -946.486 where: short stacking energy: -394.219 Base-Backbone interact. energy: -0.796 local terms energy: -408.321960 where: bonds (distance) C4'-P energy: -83.663 bonds (distance) P-C4' energy: -76.212 flat angles C4'-P-C4' energy: -83.579 flat angles P-C4'-P energy: -52.296 tors. eta vs tors. theta energy: -112.571 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: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1314.036667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.036667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.620511 (E_RNA) where: Base-Base interactions energy: -945.092 where: short stacking energy: -385.055 Base-Backbone interact. energy: -1.064 local terms energy: -369.464643 where: bonds (distance) C4'-P energy: -63.267 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -84.782 flat angles P-C4'-P energy: -60.472 tors. eta vs tors. theta energy: -113.870 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1312.844216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.844216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.715149 (E_RNA) where: Base-Base interactions energy: -938.778 where: short stacking energy: -377.282 Base-Backbone interact. energy: 2.894 local terms energy: -378.830496 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -73.010 flat angles C4'-P-C4' energy: -85.630 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -108.376 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1236.782920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.782920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.666150 (E_RNA) where: Base-Base interactions energy: -863.534 where: short stacking energy: -350.368 Base-Backbone interact. energy: 1.527 local terms energy: -380.658268 where: bonds (distance) C4'-P energy: -68.528 bonds (distance) P-C4' energy: -73.853 flat angles C4'-P-C4' energy: -79.362 flat angles P-C4'-P energy: -51.300 tors. eta vs tors. theta energy: -107.617 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1204.159054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.159054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.236037 (E_RNA) where: Base-Base interactions energy: -871.082 where: short stacking energy: -357.765 Base-Backbone interact. energy: 13.083 local terms energy: -349.236856 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -84.985 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -95.486 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: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1080.132000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.132000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.222321 (E_RNA) where: Base-Base interactions energy: -765.739 where: short stacking energy: -312.136 Base-Backbone interact. energy: 8.588 local terms energy: -329.071587 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -70.802 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -81.019 Dist. restrs. and SS energy: 6.090 (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: 142 Temperature: 1.350000 Total energy: -1027.523659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.523659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.759207 (E_RNA) where: Base-Base interactions energy: -743.922 where: short stacking energy: -300.512 Base-Backbone interact. energy: -2.132 local terms energy: -294.704763 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -71.868 flat angles P-C4'-P energy: -44.463 tors. eta vs tors. theta energy: -77.617 Dist. restrs. and SS energy: 13.236 (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: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1479.331388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.331388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.199850 (E_RNA) where: Base-Base interactions energy: -1055.718 where: short stacking energy: -439.783 Base-Backbone interact. energy: 5.452 local terms energy: -429.934138 where: bonds (distance) C4'-P energy: -77.619 bonds (distance) P-C4' energy: -78.011 flat angles C4'-P-C4' energy: -86.086 flat angles P-C4'-P energy: -60.759 tors. eta vs tors. theta energy: -127.458 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1422.146283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.146283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.069573 (E_RNA) where: Base-Base interactions energy: -1015.349 where: short stacking energy: -414.412 Base-Backbone interact. energy: 0.843 local terms energy: -409.563603 where: bonds (distance) C4'-P energy: -76.769 bonds (distance) P-C4' energy: -78.815 flat angles C4'-P-C4' energy: -93.063 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -117.166 Dist. restrs. and SS energy: 1.923 (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: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1402.530589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.530589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.221539 (E_RNA) where: Base-Base interactions energy: -990.236 where: short stacking energy: -401.136 Base-Backbone interact. energy: -1.640 local terms energy: -411.345635 where: bonds (distance) C4'-P energy: -69.451 bonds (distance) P-C4' energy: -87.494 flat angles C4'-P-C4' energy: -87.366 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -115.378 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1351.940399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.940399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.055813 (E_RNA) where: Base-Base interactions energy: -968.639 where: short stacking energy: -387.999 Base-Backbone interact. energy: -1.110 local terms energy: -391.307287 where: bonds (distance) C4'-P energy: -68.569 bonds (distance) P-C4' energy: -77.243 flat angles C4'-P-C4' energy: -78.565 flat angles P-C4'-P energy: -60.927 tors. eta vs tors. theta energy: -106.005 Dist. restrs. and SS energy: 9.115 (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: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1353.057705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.057705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.552435 (E_RNA) where: Base-Base interactions energy: -986.031 where: short stacking energy: -395.841 Base-Backbone interact. energy: -0.546 local terms energy: -368.976163 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -87.130 flat angles P-C4'-P energy: -48.461 tors. eta vs tors. theta energy: -111.337 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1302.359877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.359877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.144631 (E_RNA) where: Base-Base interactions energy: -939.588 where: short stacking energy: -372.054 Base-Backbone interact. energy: -1.402 local terms energy: -362.154675 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -73.628 flat angles C4'-P-C4' energy: -72.486 flat angles P-C4'-P energy: -54.175 tors. eta vs tors. theta energy: -103.420 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1220.608216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.608216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.780293 (E_RNA) where: Base-Base interactions energy: -861.150 where: short stacking energy: -353.358 Base-Backbone interact. energy: 3.512 local terms energy: -369.142494 where: bonds (distance) C4'-P energy: -68.382 bonds (distance) P-C4' energy: -77.440 flat angles C4'-P-C4' energy: -80.165 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -98.234 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1195.675514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.675514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.671821 (E_RNA) where: Base-Base interactions energy: -873.458 where: short stacking energy: -344.691 Base-Backbone interact. energy: -1.318 local terms energy: -326.896558 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -75.737 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -98.969 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1075.039804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.039804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.225144 (E_RNA) where: Base-Base interactions energy: -772.561 where: short stacking energy: -294.943 Base-Backbone interact. energy: 4.303 local terms energy: -312.967104 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -70.877 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -75.289 Dist. restrs. and SS energy: 6.185 (S_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: 143 Temperature: 1.350000 Total energy: -1038.945025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.945025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.496506 (E_RNA) where: Base-Base interactions energy: -766.091 where: short stacking energy: -309.949 Base-Backbone interact. energy: -1.025 local terms energy: -283.380524 where: bonds (distance) C4'-P energy: -66.208 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: 11.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1466.347009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.347009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.347287 (E_RNA) where: Base-Base interactions energy: -1036.858 where: short stacking energy: -436.883 Base-Backbone interact. energy: 0.044 local terms energy: -430.533543 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -74.870 flat angles C4'-P-C4' energy: -93.340 flat angles P-C4'-P energy: -58.216 tors. eta vs tors. theta energy: -133.795 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1442.221935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.221935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.041828 (E_RNA) where: Base-Base interactions energy: -1008.494 where: short stacking energy: -417.749 Base-Backbone interact. energy: -2.021 local terms energy: -433.527242 where: bonds (distance) C4'-P energy: -82.650 bonds (distance) P-C4' energy: -70.662 flat angles C4'-P-C4' energy: -94.103 flat angles P-C4'-P energy: -59.750 tors. eta vs tors. theta energy: -126.362 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1434.595118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.595118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.223600 (E_RNA) where: Base-Base interactions energy: -1014.145 where: short stacking energy: -408.150 Base-Backbone interact. energy: -0.446 local terms energy: -420.631805 where: bonds (distance) C4'-P energy: -74.275 bonds (distance) P-C4' energy: -75.705 flat angles C4'-P-C4' energy: -89.456 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: -123.265 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1349.545557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.545557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.233856 (E_RNA) where: Base-Base interactions energy: -963.703 where: short stacking energy: -393.360 Base-Backbone interact. energy: -2.505 local terms energy: -395.025450 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -76.817 flat angles C4'-P-C4' energy: -84.671 flat angles P-C4'-P energy: -48.935 tors. eta vs tors. theta energy: -119.455 Dist. restrs. and SS energy: 11.688 (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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1344.706232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.706232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.104832 (E_RNA) where: Base-Base interactions energy: -942.883 where: short stacking energy: -383.229 Base-Backbone interact. energy: -0.863 local terms energy: -403.358803 where: bonds (distance) C4'-P energy: -67.301 bonds (distance) P-C4' energy: -76.388 flat angles C4'-P-C4' energy: -84.106 flat angles P-C4'-P energy: -52.960 tors. eta vs tors. theta energy: -122.603 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1325.775068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.775068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.255943 (E_RNA) where: Base-Base interactions energy: -930.186 where: short stacking energy: -368.778 Base-Backbone interact. energy: -1.203 local terms energy: -395.866745 where: bonds (distance) C4'-P energy: -76.715 bonds (distance) P-C4' energy: -64.906 flat angles C4'-P-C4' energy: -80.736 flat angles P-C4'-P energy: -66.891 tors. eta vs tors. theta energy: -106.619 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: 144 Temperature: 1.200000 Total energy: -1247.665188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.665188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.492868 (E_RNA) where: Base-Base interactions energy: -887.966 where: short stacking energy: -343.831 Base-Backbone interact. energy: -1.914 local terms energy: -361.612486 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -75.796 flat angles C4'-P-C4' energy: -73.612 flat angles P-C4'-P energy: -46.889 tors. eta vs tors. theta energy: -102.225 Dist. restrs. and SS energy: 3.828 (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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1210.997142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.997142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.285693 (E_RNA) where: Base-Base interactions energy: -834.925 where: short stacking energy: -334.486 Base-Backbone interact. energy: -0.983 local terms energy: -384.377230 where: bonds (distance) C4'-P energy: -73.232 bonds (distance) P-C4' energy: -82.829 flat angles C4'-P-C4' energy: -80.937 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -100.754 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1101.072473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.072473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.705357 (E_RNA) where: Base-Base interactions energy: -791.848 where: short stacking energy: -316.268 Base-Backbone interact. energy: -1.435 local terms energy: -318.422136 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -71.478 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -92.743 Dist. restrs. and SS energy: 10.633 (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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1005.395400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.395400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.185695 (E_RNA) where: Base-Base interactions energy: -712.596 where: short stacking energy: -290.584 Base-Backbone interact. energy: 0.774 local terms energy: -310.363226 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -77.846 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -81.667 Dist. restrs. and SS energy: 16.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1472.947703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.947703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.097912 (E_RNA) where: Base-Base interactions energy: -1037.813 where: short stacking energy: -431.812 Base-Backbone interact. energy: -3.787 local terms energy: -432.497217 where: bonds (distance) C4'-P energy: -79.035 bonds (distance) P-C4' energy: -81.026 flat angles C4'-P-C4' energy: -81.612 flat angles P-C4'-P energy: -69.934 tors. eta vs tors. theta energy: -120.890 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: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1434.929113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.929113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.198812 (E_RNA) where: Base-Base interactions energy: -1007.658 where: short stacking energy: -429.191 Base-Backbone interact. energy: 5.686 local terms energy: -435.226388 where: bonds (distance) C4'-P energy: -73.131 bonds (distance) P-C4' energy: -81.648 flat angles C4'-P-C4' energy: -90.523 flat angles P-C4'-P energy: -63.783 tors. eta vs tors. theta energy: -126.141 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: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1419.177803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.177803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.594062 (E_RNA) where: Base-Base interactions energy: -992.761 where: short stacking energy: -405.825 Base-Backbone interact. energy: 0.340 local terms energy: -428.173138 where: bonds (distance) C4'-P energy: -73.030 bonds (distance) P-C4' energy: -76.161 flat angles C4'-P-C4' energy: -94.455 flat angles P-C4'-P energy: -58.299 tors. eta vs tors. theta energy: -126.228 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1398.096733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.096733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.746436 (E_RNA) where: Base-Base interactions energy: -992.072 where: short stacking energy: -397.078 Base-Backbone interact. energy: 4.361 local terms energy: -414.035780 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -87.835 flat angles C4'-P-C4' energy: -87.798 flat angles P-C4'-P energy: -59.142 tors. eta vs tors. theta energy: -115.399 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1323.499487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.499487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.670742 (E_RNA) where: Base-Base interactions energy: -959.005 where: short stacking energy: -372.030 Base-Backbone interact. energy: -1.951 local terms energy: -370.714778 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -80.231 flat angles C4'-P-C4' energy: -80.737 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -101.060 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1300.768451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.768451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.544245 (E_RNA) where: Base-Base interactions energy: -916.086 where: short stacking energy: -375.174 Base-Backbone interact. energy: -4.091 local terms energy: -381.367320 where: bonds (distance) C4'-P energy: -62.409 bonds (distance) P-C4' energy: -73.498 flat angles C4'-P-C4' energy: -80.378 flat angles P-C4'-P energy: -52.343 tors. eta vs tors. theta energy: -112.739 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1254.480902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.480902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.119842 (E_RNA) where: Base-Base interactions energy: -896.434 where: short stacking energy: -347.124 Base-Backbone interact. energy: 1.537 local terms energy: -362.222629 where: bonds (distance) C4'-P energy: -70.597 bonds (distance) P-C4' energy: -66.593 flat angles C4'-P-C4' energy: -78.615 flat angles P-C4'-P energy: -43.976 tors. eta vs tors. theta energy: -102.442 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1142.765752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.765752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.537779 (E_RNA) where: Base-Base interactions energy: -828.141 where: short stacking energy: -334.968 Base-Backbone interact. energy: 0.396 local terms energy: -324.793171 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -74.179 flat angles C4'-P-C4' energy: -68.603 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -82.331 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1153.223621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.223621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.385503 (E_RNA) where: Base-Base interactions energy: -833.617 where: short stacking energy: -326.898 Base-Backbone interact. energy: 3.973 local terms energy: -332.741503 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -49.294 tors. eta vs tors. theta energy: -91.968 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1023.437776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.437776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.770217 (E_RNA) where: Base-Base interactions energy: -758.610 where: short stacking energy: -297.247 Base-Backbone interact. energy: -0.016 local terms energy: -273.144598 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -86.190 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1462.306840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.306840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.773411 (E_RNA) where: Base-Base interactions energy: -1025.594 where: short stacking energy: -428.329 Base-Backbone interact. energy: 1.258 local terms energy: -438.437988 where: bonds (distance) C4'-P energy: -83.289 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -84.668 flat angles P-C4'-P energy: -68.489 tors. eta vs tors. theta energy: -126.338 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: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1448.826648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.826648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.398269 (E_RNA) where: Base-Base interactions energy: -1015.012 where: short stacking energy: -433.527 Base-Backbone interact. energy: -0.206 local terms energy: -436.179998 where: bonds (distance) C4'-P energy: -81.033 bonds (distance) P-C4' energy: -75.981 flat angles C4'-P-C4' energy: -91.928 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -130.477 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1434.076174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.076174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.973846 (E_RNA) where: Base-Base interactions energy: -1001.510 where: short stacking energy: -406.220 Base-Backbone interact. energy: -1.499 local terms energy: -431.963908 where: bonds (distance) C4'-P energy: -82.726 bonds (distance) P-C4' energy: -73.654 flat angles C4'-P-C4' energy: -93.400 flat angles P-C4'-P energy: -58.010 tors. eta vs tors. theta energy: -124.174 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1384.829045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.829045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.769342 (E_RNA) where: Base-Base interactions energy: -971.420 where: short stacking energy: -386.846 Base-Backbone interact. energy: -3.362 local terms energy: -412.987148 where: bonds (distance) C4'-P energy: -81.117 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -84.630 flat angles P-C4'-P energy: -68.641 tors. eta vs tors. theta energy: -118.935 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1334.163172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.163172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.905042 (E_RNA) where: Base-Base interactions energy: -941.265 where: short stacking energy: -365.100 Base-Backbone interact. energy: -2.048 local terms energy: -391.592843 where: bonds (distance) C4'-P energy: -79.760 bonds (distance) P-C4' energy: -71.850 flat angles C4'-P-C4' energy: -82.878 flat angles P-C4'-P energy: -53.308 tors. eta vs tors. theta energy: -103.797 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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1288.522914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.522914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.029879 (E_RNA) where: Base-Base interactions energy: -926.795 where: short stacking energy: -363.398 Base-Backbone interact. energy: -3.237 local terms energy: -367.997718 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -77.640 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -50.224 tors. eta vs tors. theta energy: -107.420 Dist. restrs. and SS energy: 9.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1234.974193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.974193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.390309 (E_RNA) where: Base-Base interactions energy: -888.775 where: short stacking energy: -338.926 Base-Backbone interact. energy: -0.655 local terms energy: -348.960443 where: bonds (distance) C4'-P energy: -67.518 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -79.896 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -98.107 Dist. restrs. and SS energy: 3.416 (S_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: 146 Temperature: 1.250000 Total energy: -1139.775387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.775387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.452843 (E_RNA) where: Base-Base interactions energy: -799.968 where: short stacking energy: -309.699 Base-Backbone interact. energy: -2.567 local terms energy: -343.917892 where: bonds (distance) C4'-P energy: -77.271 bonds (distance) P-C4' energy: -64.213 flat angles C4'-P-C4' energy: -72.610 flat angles P-C4'-P energy: -48.753 tors. eta vs tors. theta energy: -81.071 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1160.802526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.802526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.123053 (E_RNA) where: Base-Base interactions energy: -849.089 where: short stacking energy: -346.506 Base-Backbone interact. energy: -2.708 local terms energy: -318.326155 where: bonds (distance) C4'-P energy: -66.059 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -103.484 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1078.256419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.256419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.523141 (E_RNA) where: Base-Base interactions energy: -757.783 where: short stacking energy: -306.063 Base-Backbone interact. energy: -1.111 local terms energy: -328.629183 where: bonds (distance) C4'-P energy: -72.795 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -49.712 tors. eta vs tors. theta energy: -77.829 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1473.425055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.425055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.591307 (E_RNA) where: Base-Base interactions energy: -1039.878 where: short stacking energy: -447.415 Base-Backbone interact. energy: -0.954 local terms energy: -433.759755 where: bonds (distance) C4'-P energy: -72.348 bonds (distance) P-C4' energy: -76.807 flat angles C4'-P-C4' energy: -88.845 flat angles P-C4'-P energy: -64.765 tors. eta vs tors. theta energy: -130.996 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1431.762134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.762134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.764001 (E_RNA) where: Base-Base interactions energy: -1033.314 where: short stacking energy: -417.082 Base-Backbone interact. energy: 5.026 local terms energy: -404.476287 where: bonds (distance) C4'-P energy: -67.586 bonds (distance) P-C4' energy: -76.669 flat angles C4'-P-C4' energy: -81.446 flat angles P-C4'-P energy: -59.227 tors. eta vs tors. theta energy: -119.549 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1428.305808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.305808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.792365 (E_RNA) where: Base-Base interactions energy: -1005.278 where: short stacking energy: -413.178 Base-Backbone interact. energy: -0.848 local terms energy: -425.666452 where: bonds (distance) C4'-P energy: -81.864 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -86.807 flat angles P-C4'-P energy: -66.024 tors. eta vs tors. theta energy: -121.089 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: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1372.787420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.787420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.627943 (E_RNA) where: Base-Base interactions energy: -988.989 where: short stacking energy: -404.989 Base-Backbone interact. energy: -0.561 local terms energy: -386.077430 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -66.208 flat angles C4'-P-C4' energy: -82.965 flat angles P-C4'-P energy: -60.070 tors. eta vs tors. theta energy: -115.281 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1338.792709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.792709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.743850 (E_RNA) where: Base-Base interactions energy: -951.118 where: short stacking energy: -384.309 Base-Backbone interact. energy: -2.346 local terms energy: -386.279064 where: bonds (distance) C4'-P energy: -63.416 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -80.175 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -113.350 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: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1288.632971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.632971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.733402 (E_RNA) where: Base-Base interactions energy: -936.483 where: short stacking energy: -365.083 Base-Backbone interact. energy: 1.272 local terms energy: -370.522020 where: bonds (distance) C4'-P energy: -67.359 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -88.748 flat angles P-C4'-P energy: -48.956 tors. eta vs tors. theta energy: -104.681 Dist. restrs. and SS energy: 17.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1264.192031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.192031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.946933 (E_RNA) where: Base-Base interactions energy: -878.477 where: short stacking energy: -349.989 Base-Backbone interact. energy: -0.623 local terms energy: -388.846468 where: bonds (distance) C4'-P energy: -74.702 bonds (distance) P-C4' energy: -76.606 flat angles C4'-P-C4' energy: -78.103 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -107.077 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1179.462638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.462638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.082031 (E_RNA) where: Base-Base interactions energy: -849.257 where: short stacking energy: -342.766 Base-Backbone interact. energy: -0.200 local terms energy: -338.624793 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -74.172 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -95.831 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1102.624956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.624956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.261423 (E_RNA) where: Base-Base interactions energy: -792.719 where: short stacking energy: -298.851 Base-Backbone interact. energy: -0.332 local terms energy: -319.210415 where: bonds (distance) C4'-P energy: -61.791 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -73.057 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -87.887 Dist. restrs. and SS energy: 9.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1083.574595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.574595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.536210 (E_RNA) where: Base-Base interactions energy: -763.269 where: short stacking energy: -301.627 Base-Backbone interact. energy: -1.425 local terms energy: -326.842351 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -78.066 flat angles C4'-P-C4' energy: -71.520 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -78.491 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1483.207475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.207475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.902353 (E_RNA) where: Base-Base interactions energy: -1056.674 where: short stacking energy: -446.082 Base-Backbone interact. energy: -1.550 local terms energy: -425.678829 where: bonds (distance) C4'-P energy: -76.466 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -92.760 flat angles P-C4'-P energy: -55.153 tors. eta vs tors. theta energy: -125.304 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: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1428.983380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.983380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.009103 (E_RNA) where: Base-Base interactions energy: -1005.266 where: short stacking energy: -413.669 Base-Backbone interact. energy: 4.227 local terms energy: -428.970893 where: bonds (distance) C4'-P energy: -82.588 bonds (distance) P-C4' energy: -78.228 flat angles C4'-P-C4' energy: -87.821 flat angles P-C4'-P energy: -57.234 tors. eta vs tors. theta energy: -123.100 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1413.256972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.256972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.368154 (E_RNA) where: Base-Base interactions energy: -988.162 where: short stacking energy: -401.711 Base-Backbone interact. energy: -2.645 local terms energy: -425.561423 where: bonds (distance) C4'-P energy: -77.063 bonds (distance) P-C4' energy: -79.510 flat angles C4'-P-C4' energy: -93.299 flat angles P-C4'-P energy: -56.969 tors. eta vs tors. theta energy: -118.720 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1372.206034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.206034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.304778 (E_RNA) where: Base-Base interactions energy: -979.159 where: short stacking energy: -410.191 Base-Backbone interact. energy: -0.910 local terms energy: -395.235410 where: bonds (distance) C4'-P energy: -68.578 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -83.904 flat angles P-C4'-P energy: -60.154 tors. eta vs tors. theta energy: -117.527 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1356.865515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.865515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.596424 (E_RNA) where: Base-Base interactions energy: -976.173 where: short stacking energy: -407.116 Base-Backbone interact. energy: -1.901 local terms energy: -379.522497 where: bonds (distance) C4'-P energy: -60.632 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -82.691 flat angles P-C4'-P energy: -61.376 tors. eta vs tors. theta energy: -113.466 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1301.294715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.294715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.480679 (E_RNA) where: Base-Base interactions energy: -958.765 where: short stacking energy: -387.305 Base-Backbone interact. energy: -2.309 local terms energy: -355.407285 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -79.029 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -111.756 Dist. restrs. and SS energy: 15.186 (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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1240.479069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.479069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.059704 (E_RNA) where: Base-Base interactions energy: -902.563 where: short stacking energy: -360.133 Base-Backbone interact. energy: -2.350 local terms energy: -338.145874 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -78.377 flat angles C4'-P-C4' energy: -72.882 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -102.922 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1237.142029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.142029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.609238 (E_RNA) where: Base-Base interactions energy: -885.486 where: short stacking energy: -373.639 Base-Backbone interact. energy: -1.709 local terms energy: -352.414621 where: bonds (distance) C4'-P energy: -67.902 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -72.306 flat angles P-C4'-P energy: -59.163 tors. eta vs tors. theta energy: -104.056 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: 148 Temperature: 1.300000 Total energy: -1127.981505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.981505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.881082 (E_RNA) where: Base-Base interactions energy: -804.423 where: short stacking energy: -316.943 Base-Backbone interact. energy: -1.196 local terms energy: -328.262496 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -73.107 flat angles P-C4'-P energy: -57.241 tors. eta vs tors. theta energy: -96.166 Dist. restrs. and SS energy: 5.900 (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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1074.934506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.934506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.956057 (E_RNA) where: Base-Base interactions energy: -764.019 where: short stacking energy: -299.467 Base-Backbone interact. energy: 0.085 local terms energy: -325.022750 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -69.437 flat angles P-C4'-P energy: -56.409 tors. eta vs tors. theta energy: -81.156 Dist. restrs. and SS energy: 14.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1487.332738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.332738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.842756 (E_RNA) where: Base-Base interactions energy: -1041.998 where: short stacking energy: -432.072 Base-Backbone interact. energy: -3.767 local terms energy: -442.078332 where: bonds (distance) C4'-P energy: -71.886 bonds (distance) P-C4' energy: -85.200 flat angles C4'-P-C4' energy: -87.739 flat angles P-C4'-P energy: -69.082 tors. eta vs tors. theta energy: -128.171 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1423.502664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.502664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.453453 (E_RNA) where: Base-Base interactions energy: -1007.435 where: short stacking energy: -421.682 Base-Backbone interact. energy: -1.289 local terms energy: -418.729196 where: bonds (distance) C4'-P energy: -77.316 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -88.337 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -121.604 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: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1404.264245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.264245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.299742 (E_RNA) where: Base-Base interactions energy: -971.187 where: short stacking energy: -400.895 Base-Backbone interact. energy: -1.436 local terms energy: -432.676379 where: bonds (distance) C4'-P energy: -83.382 bonds (distance) P-C4' energy: -69.996 flat angles C4'-P-C4' energy: -88.322 flat angles P-C4'-P energy: -69.535 tors. eta vs tors. theta energy: -121.441 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1349.127832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.127832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.562068 (E_RNA) where: Base-Base interactions energy: -951.739 where: short stacking energy: -393.265 Base-Backbone interact. energy: -1.483 local terms energy: -398.340220 where: bonds (distance) C4'-P energy: -78.324 bonds (distance) P-C4' energy: -70.020 flat angles C4'-P-C4' energy: -79.043 flat angles P-C4'-P energy: -58.374 tors. eta vs tors. theta energy: -112.578 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1343.221736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.221736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.181332 (E_RNA) where: Base-Base interactions energy: -961.883 where: short stacking energy: -384.822 Base-Backbone interact. energy: -2.294 local terms energy: -381.003703 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -72.388 flat angles C4'-P-C4' energy: -92.137 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -105.957 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1303.602265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.602265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.522036 (E_RNA) where: Base-Base interactions energy: -937.073 where: short stacking energy: -367.892 Base-Backbone interact. energy: 2.258 local terms energy: -380.707571 where: bonds (distance) C4'-P energy: -60.839 bonds (distance) P-C4' energy: -71.549 flat angles C4'-P-C4' energy: -91.561 flat angles P-C4'-P energy: -55.605 tors. eta vs tors. theta energy: -101.154 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1255.682525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.682525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.216233 (E_RNA) where: Base-Base interactions energy: -893.684 where: short stacking energy: -362.084 Base-Backbone interact. energy: -3.064 local terms energy: -371.467839 where: bonds (distance) C4'-P energy: -60.494 bonds (distance) P-C4' energy: -69.645 flat angles C4'-P-C4' energy: -84.345 flat angles P-C4'-P energy: -55.188 tors. eta vs tors. theta energy: -101.796 Dist. restrs. and SS energy: 12.534 (S_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: 149 Temperature: 1.250000 Total energy: -1190.822593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.822593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.033796 (E_RNA) where: Base-Base interactions energy: -845.993 where: short stacking energy: -346.071 Base-Backbone interact. energy: -1.109 local terms energy: -347.931704 where: bonds (distance) C4'-P energy: -74.984 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -77.484 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -96.362 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1140.658905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.658905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.395162 (E_RNA) where: Base-Base interactions energy: -831.480 where: short stacking energy: -325.661 Base-Backbone interact. energy: -0.238 local terms energy: -318.676579 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -67.804 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -98.444 Dist. restrs. and SS energy: 9.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1094.514093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.514093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.900337 (E_RNA) where: Base-Base interactions energy: -773.141 where: short stacking energy: -320.747 Base-Backbone interact. energy: 1.253 local terms energy: -339.011897 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -76.326 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -97.638 Dist. restrs. and SS energy: 16.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1489.483356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.483356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.131530 (E_RNA) where: Base-Base interactions energy: -1063.395 where: short stacking energy: -440.464 Base-Backbone interact. energy: 7.078 local terms energy: -433.814173 where: bonds (distance) C4'-P energy: -76.338 bonds (distance) P-C4' energy: -80.148 flat angles C4'-P-C4' energy: -92.245 flat angles P-C4'-P energy: -56.030 tors. eta vs tors. theta energy: -129.052 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1451.972023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.972023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.925483 (E_RNA) where: Base-Base interactions energy: -1021.987 where: short stacking energy: -426.241 Base-Backbone interact. energy: -2.020 local terms energy: -430.918850 where: bonds (distance) C4'-P energy: -80.931 bonds (distance) P-C4' energy: -71.824 flat angles C4'-P-C4' energy: -88.198 flat angles P-C4'-P energy: -62.347 tors. eta vs tors. theta energy: -127.619 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: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1413.806364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.806364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.116858 (E_RNA) where: Base-Base interactions energy: -1009.386 where: short stacking energy: -414.291 Base-Backbone interact. energy: -0.345 local terms energy: -405.385622 where: bonds (distance) C4'-P energy: -58.900 bonds (distance) P-C4' energy: -76.582 flat angles C4'-P-C4' energy: -87.386 flat angles P-C4'-P energy: -64.958 tors. eta vs tors. theta energy: -117.559 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: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1371.339112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.339112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.741370 (E_RNA) where: Base-Base interactions energy: -978.505 where: short stacking energy: -409.185 Base-Backbone interact. energy: 3.523 local terms energy: -397.759456 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -76.054 flat angles C4'-P-C4' energy: -85.215 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -124.299 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1331.049616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.049616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.205197 (E_RNA) where: Base-Base interactions energy: -947.528 where: short stacking energy: -391.869 Base-Backbone interact. energy: 4.000 local terms energy: -396.677784 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -80.557 flat angles C4'-P-C4' energy: -78.437 flat angles P-C4'-P energy: -57.835 tors. eta vs tors. theta energy: -113.166 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1323.730212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.730212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.386310 (E_RNA) where: Base-Base interactions energy: -948.665 where: short stacking energy: -377.848 Base-Backbone interact. energy: -1.920 local terms energy: -373.800791 where: bonds (distance) C4'-P energy: -68.093 bonds (distance) P-C4' energy: -61.135 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -53.329 tors. eta vs tors. theta energy: -109.018 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1234.095736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.095736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.663205 (E_RNA) where: Base-Base interactions energy: -876.643 where: short stacking energy: -362.268 Base-Backbone interact. energy: 0.735 local terms energy: -361.755298 where: bonds (distance) C4'-P energy: -67.523 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -80.198 flat angles P-C4'-P energy: -54.679 tors. eta vs tors. theta energy: -96.005 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1193.432071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.432071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.191232 (E_RNA) where: Base-Base interactions energy: -843.383 where: short stacking energy: -346.515 Base-Backbone interact. energy: 0.099 local terms energy: -358.907274 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -81.449 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -104.249 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1137.677077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.677077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.596395 (E_RNA) where: Base-Base interactions energy: -801.415 where: short stacking energy: -311.020 Base-Backbone interact. energy: -1.336 local terms energy: -339.845775 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -69.252 flat angles P-C4'-P energy: -54.433 tors. eta vs tors. theta energy: -91.536 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1079.203219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.203219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.344057 (E_RNA) where: Base-Base interactions energy: -763.972 where: short stacking energy: -290.716 Base-Backbone interact. energy: -4.042 local terms energy: -323.329971 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -69.194 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -74.942 Dist. restrs. and SS energy: 12.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1492.648385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.648385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.090970 (E_RNA) where: Base-Base interactions energy: -1064.598 where: short stacking energy: -443.549 Base-Backbone interact. energy: -0.444 local terms energy: -428.048897 where: bonds (distance) C4'-P energy: -67.966 bonds (distance) P-C4' energy: -80.681 flat angles C4'-P-C4' energy: -87.661 flat angles P-C4'-P energy: -64.364 tors. eta vs tors. theta energy: -127.378 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1443.646129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.646129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.131343 (E_RNA) where: Base-Base interactions energy: -1051.701 where: short stacking energy: -435.314 Base-Backbone interact. energy: -0.186 local terms energy: -392.244484 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -73.936 flat angles C4'-P-C4' energy: -94.620 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -118.206 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1410.256513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.256513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.355114 (E_RNA) where: Base-Base interactions energy: -997.793 where: short stacking energy: -402.851 Base-Backbone interact. energy: 5.216 local terms energy: -420.778130 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -84.309 flat angles C4'-P-C4' energy: -84.734 flat angles P-C4'-P energy: -56.987 tors. eta vs tors. theta energy: -117.623 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1379.935694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.935694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.571763 (E_RNA) where: Base-Base interactions energy: -981.460 where: short stacking energy: -404.782 Base-Backbone interact. energy: 0.055 local terms energy: -400.167021 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -86.802 flat angles P-C4'-P energy: -64.114 tors. eta vs tors. theta energy: -117.350 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1314.900951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.900951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.055393 (E_RNA) where: Base-Base interactions energy: -906.172 where: short stacking energy: -367.023 Base-Backbone interact. energy: -3.516 local terms energy: -413.366835 where: bonds (distance) C4'-P energy: -77.024 bonds (distance) P-C4' energy: -77.309 flat angles C4'-P-C4' energy: -91.289 flat angles P-C4'-P energy: -57.727 tors. eta vs tors. theta energy: -110.017 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1289.525509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.525509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.056855 (E_RNA) where: Base-Base interactions energy: -900.540 where: short stacking energy: -367.135 Base-Backbone interact. energy: -2.305 local terms energy: -388.211497 where: bonds (distance) C4'-P energy: -66.496 bonds (distance) P-C4' energy: -78.095 flat angles C4'-P-C4' energy: -80.578 flat angles P-C4'-P energy: -56.887 tors. eta vs tors. theta energy: -106.156 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1208.666128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.666128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.503044 (E_RNA) where: Base-Base interactions energy: -891.139 where: short stacking energy: -359.469 Base-Backbone interact. energy: 4.311 local terms energy: -324.675339 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -62.200 flat angles P-C4'-P energy: -51.162 tors. eta vs tors. theta energy: -89.404 Dist. restrs. and SS energy: 2.837 (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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1157.449883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.449883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.228973 (E_RNA) where: Base-Base interactions energy: -855.271 where: short stacking energy: -347.108 Base-Backbone interact. energy: -0.584 local terms energy: -309.373625 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -66.731 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -86.318 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1126.724653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.724653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.924845 (E_RNA) where: Base-Base interactions energy: -805.397 where: short stacking energy: -323.874 Base-Backbone interact. energy: -1.329 local terms energy: -326.199177 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -78.090 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -87.799 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1026.756374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.756374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.872212 (E_RNA) where: Base-Base interactions energy: -744.311 where: short stacking energy: -304.121 Base-Backbone interact. energy: -2.082 local terms energy: -294.479592 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -86.801 Dist. restrs. and SS energy: 14.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1473.983508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.983508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.660253 (E_RNA) where: Base-Base interactions energy: -1046.381 where: short stacking energy: -432.921 Base-Backbone interact. energy: -0.635 local terms energy: -427.644951 where: bonds (distance) C4'-P energy: -72.822 bonds (distance) P-C4' energy: -83.195 flat angles C4'-P-C4' energy: -88.957 flat angles P-C4'-P energy: -66.594 tors. eta vs tors. theta energy: -116.077 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1461.106244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.106244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.551016 (E_RNA) where: Base-Base interactions energy: -1028.797 where: short stacking energy: -426.239 Base-Backbone interact. energy: -3.079 local terms energy: -429.674787 where: bonds (distance) C4'-P energy: -79.318 bonds (distance) P-C4' energy: -74.098 flat angles C4'-P-C4' energy: -85.461 flat angles P-C4'-P energy: -64.233 tors. eta vs tors. theta energy: -126.564 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1387.454377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.454377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.051102 (E_RNA) where: Base-Base interactions energy: -960.826 where: short stacking energy: -400.518 Base-Backbone interact. energy: -2.804 local terms energy: -427.421291 where: bonds (distance) C4'-P energy: -82.572 bonds (distance) P-C4' energy: -81.845 flat angles C4'-P-C4' energy: -87.194 flat angles P-C4'-P energy: -59.127 tors. eta vs tors. theta energy: -116.684 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1379.549874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.549874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.185218 (E_RNA) where: Base-Base interactions energy: -987.564 where: short stacking energy: -408.370 Base-Backbone interact. energy: -0.870 local terms energy: -394.751871 where: bonds (distance) C4'-P energy: -78.562 bonds (distance) P-C4' energy: -77.239 flat angles C4'-P-C4' energy: -82.426 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -113.899 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1334.483087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.483087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.898916 (E_RNA) where: Base-Base interactions energy: -946.125 where: short stacking energy: -395.172 Base-Backbone interact. energy: -0.885 local terms energy: -388.889343 where: bonds (distance) C4'-P energy: -64.506 bonds (distance) P-C4' energy: -68.373 flat angles C4'-P-C4' energy: -86.365 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -112.233 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: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1270.785465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.785465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.642803 (E_RNA) where: Base-Base interactions energy: -892.589 where: short stacking energy: -346.878 Base-Backbone interact. energy: -0.681 local terms energy: -387.373339 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -72.672 flat angles C4'-P-C4' energy: -81.237 flat angles P-C4'-P energy: -52.708 tors. eta vs tors. theta energy: -111.654 Dist. restrs. and SS energy: 9.857 (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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1216.840422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.840422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.036316 (E_RNA) where: Base-Base interactions energy: -877.746 where: short stacking energy: -355.336 Base-Backbone interact. energy: 6.640 local terms energy: -355.929586 where: bonds (distance) C4'-P energy: -75.252 bonds (distance) P-C4' energy: -74.379 flat angles C4'-P-C4' energy: -70.664 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -95.687 Dist. restrs. and SS energy: 10.196 (S_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: -1186.446669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.446669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.433908 (E_RNA) where: Base-Base interactions energy: -844.620 where: short stacking energy: -330.817 Base-Backbone interact. energy: -0.820 local terms energy: -342.993702 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -65.877 flat angles C4'-P-C4' energy: -74.273 flat angles P-C4'-P energy: -52.773 tors. eta vs tors. theta energy: -89.807 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1173.996032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.996032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.595483 (E_RNA) where: Base-Base interactions energy: -827.041 where: short stacking energy: -335.851 Base-Backbone interact. energy: -1.137 local terms energy: -351.417242 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -61.678 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -110.416 Dist. restrs. and SS energy: 5.599 (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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1007.646522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.646522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.820156 (E_RNA) where: Base-Base interactions energy: -703.432 where: short stacking energy: -282.266 Base-Backbone interact. energy: 1.631 local terms energy: -326.019307 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -69.729 flat angles C4'-P-C4' energy: -71.187 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -69.098 Dist. restrs. and SS energy: 20.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1477.577777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.577777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.232445 (E_RNA) where: Base-Base interactions energy: -1056.677 where: short stacking energy: -439.864 Base-Backbone interact. energy: -0.841 local terms energy: -420.715029 where: bonds (distance) C4'-P energy: -71.983 bonds (distance) P-C4' energy: -80.786 flat angles C4'-P-C4' energy: -84.159 flat angles P-C4'-P energy: -63.205 tors. eta vs tors. theta energy: -120.582 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: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1447.979304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.979304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.989542 (E_RNA) where: Base-Base interactions energy: -1023.719 where: short stacking energy: -423.793 Base-Backbone interact. energy: -1.140 local terms energy: -424.130884 where: bonds (distance) C4'-P energy: -71.502 bonds (distance) P-C4' energy: -74.428 flat angles C4'-P-C4' energy: -94.764 flat angles P-C4'-P energy: -56.903 tors. eta vs tors. theta energy: -126.534 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1405.933896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.933896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.932932 (E_RNA) where: Base-Base interactions energy: -996.932 where: short stacking energy: -424.136 Base-Backbone interact. energy: 2.492 local terms energy: -412.492732 where: bonds (distance) C4'-P energy: -71.656 bonds (distance) P-C4' energy: -76.241 flat angles C4'-P-C4' energy: -85.025 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -125.315 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1350.380241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.380241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.222028 (E_RNA) where: Base-Base interactions energy: -941.657 where: short stacking energy: -380.291 Base-Backbone interact. energy: 0.460 local terms energy: -413.025699 where: bonds (distance) C4'-P energy: -84.392 bonds (distance) P-C4' energy: -84.526 flat angles C4'-P-C4' energy: -74.116 flat angles P-C4'-P energy: -62.700 tors. eta vs tors. theta energy: -107.292 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1380.650349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.650349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.574224 (E_RNA) where: Base-Base interactions energy: -981.270 where: short stacking energy: -387.979 Base-Backbone interact. energy: -1.479 local terms energy: -400.825447 where: bonds (distance) C4'-P energy: -69.112 bonds (distance) P-C4' energy: -78.321 flat angles C4'-P-C4' energy: -84.780 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -111.022 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: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1267.480414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.480414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.525885 (E_RNA) where: Base-Base interactions energy: -912.405 where: short stacking energy: -359.394 Base-Backbone interact. energy: 4.639 local terms energy: -378.759810 where: bonds (distance) C4'-P energy: -66.637 bonds (distance) P-C4' energy: -72.325 flat angles C4'-P-C4' energy: -86.047 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -102.197 Dist. restrs. and SS energy: 19.045 (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: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1222.398445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.398445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.642885 (E_RNA) where: Base-Base interactions energy: -890.711 where: short stacking energy: -354.268 Base-Backbone interact. energy: -2.575 local terms energy: -339.357318 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -107.344 Dist. restrs. and SS energy: 10.244 (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: 153 Temperature: 1.250000 Total energy: -1203.404087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.404087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.591894 (E_RNA) where: Base-Base interactions energy: -870.741 where: short stacking energy: -352.479 Base-Backbone interact. energy: 0.876 local terms energy: -336.726978 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -82.177 flat angles P-C4'-P energy: -48.840 tors. eta vs tors. theta energy: -98.173 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: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1157.974796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.974796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.737017 (E_RNA) where: Base-Base interactions energy: -829.607 where: short stacking energy: -342.035 Base-Backbone interact. energy: -4.116 local terms energy: -333.013867 where: bonds (distance) C4'-P energy: -59.437 bonds (distance) P-C4' energy: -59.060 flat angles C4'-P-C4' energy: -64.351 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -96.696 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -989.689468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.689468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.329889 (E_RNA) where: Base-Base interactions energy: -693.133 where: short stacking energy: -277.347 Base-Backbone interact. energy: -1.279 local terms energy: -307.917879 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -71.356 flat angles C4'-P-C4' energy: -73.972 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: 12.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1480.010263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.010263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.690507 (E_RNA) where: Base-Base interactions energy: -1050.131 where: short stacking energy: -422.090 Base-Backbone interact. energy: -1.880 local terms energy: -428.679946 where: bonds (distance) C4'-P energy: -78.811 bonds (distance) P-C4' energy: -84.634 flat angles C4'-P-C4' energy: -91.255 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -117.714 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1475.048873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.048873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.706062 (E_RNA) where: Base-Base interactions energy: -1041.528 where: short stacking energy: -438.602 Base-Backbone interact. energy: -1.580 local terms energy: -432.598781 where: bonds (distance) C4'-P energy: -66.647 bonds (distance) P-C4' energy: -79.684 flat angles C4'-P-C4' energy: -92.850 flat angles P-C4'-P energy: -67.691 tors. eta vs tors. theta energy: -125.726 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1414.467483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.467483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.784048 (E_RNA) where: Base-Base interactions energy: -997.637 where: short stacking energy: -421.249 Base-Backbone interact. energy: -1.066 local terms energy: -418.080810 where: bonds (distance) C4'-P energy: -71.169 bonds (distance) P-C4' energy: -84.012 flat angles C4'-P-C4' energy: -87.047 flat angles P-C4'-P energy: -55.563 tors. eta vs tors. theta energy: -120.290 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1376.798616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.798616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.126282 (E_RNA) where: Base-Base interactions energy: -983.424 where: short stacking energy: -420.618 Base-Backbone interact. energy: -2.213 local terms energy: -394.489646 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -78.308 flat angles C4'-P-C4' energy: -83.350 flat angles P-C4'-P energy: -60.593 tors. eta vs tors. theta energy: -116.105 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: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1295.095295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.095295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.962171 (E_RNA) where: Base-Base interactions energy: -938.926 where: short stacking energy: -384.718 Base-Backbone interact. energy: 5.226 local terms energy: -371.262314 where: bonds (distance) C4'-P energy: -64.373 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -72.840 flat angles P-C4'-P energy: -55.459 tors. eta vs tors. theta energy: -108.310 Dist. restrs. and SS energy: 9.867 (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: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1313.006933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.006933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.273236 (E_RNA) where: Base-Base interactions energy: -944.055 where: short stacking energy: -386.396 Base-Backbone interact. energy: -1.120 local terms energy: -371.097746 where: bonds (distance) C4'-P energy: -71.955 bonds (distance) P-C4' energy: -69.338 flat angles C4'-P-C4' energy: -70.239 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -117.691 Dist. restrs. and SS energy: 3.266 (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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1206.532633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.532633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.101732 (E_RNA) where: Base-Base interactions energy: -880.715 where: short stacking energy: -351.865 Base-Backbone interact. energy: 1.568 local terms energy: -340.954751 where: bonds (distance) C4'-P energy: -60.166 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -74.510 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -102.860 Dist. restrs. and SS energy: 13.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1224.999764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.999764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.915924 (E_RNA) where: Base-Base interactions energy: -873.471 where: short stacking energy: -337.498 Base-Backbone interact. energy: -2.387 local terms energy: -352.057053 where: bonds (distance) C4'-P energy: -61.799 bonds (distance) P-C4' energy: -73.029 flat angles C4'-P-C4' energy: -72.085 flat angles P-C4'-P energy: -51.363 tors. eta vs tors. theta energy: -93.780 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: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1210.255462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.255462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.026100 (E_RNA) where: Base-Base interactions energy: -875.537 where: short stacking energy: -343.204 Base-Backbone interact. energy: 3.981 local terms energy: -340.470103 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -100.616 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -998.041967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.041967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.287374 (E_RNA) where: Base-Base interactions energy: -718.696 where: short stacking energy: -299.584 Base-Backbone interact. energy: 0.522 local terms energy: -297.113768 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -74.804 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -80.596 Dist. restrs. and SS energy: 17.245 (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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1502.783824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.783824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.881787 (E_RNA) where: Base-Base interactions energy: -1052.744 where: short stacking energy: -446.244 Base-Backbone interact. energy: -0.313 local terms energy: -450.824380 where: bonds (distance) C4'-P energy: -78.130 bonds (distance) P-C4' energy: -82.002 flat angles C4'-P-C4' energy: -99.832 flat angles P-C4'-P energy: -64.504 tors. eta vs tors. theta energy: -126.357 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: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1435.336059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.336059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.926992 (E_RNA) where: Base-Base interactions energy: -1013.643 where: short stacking energy: -422.412 Base-Backbone interact. energy: -0.848 local terms energy: -422.435706 where: bonds (distance) C4'-P energy: -70.915 bonds (distance) P-C4' energy: -78.476 flat angles C4'-P-C4' energy: -88.331 flat angles P-C4'-P energy: -65.593 tors. eta vs tors. theta energy: -119.120 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1413.016740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.016740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.527641 (E_RNA) where: Base-Base interactions energy: -994.715 where: short stacking energy: -395.260 Base-Backbone interact. energy: 3.253 local terms energy: -422.065156 where: bonds (distance) C4'-P energy: -73.023 bonds (distance) P-C4' energy: -79.545 flat angles C4'-P-C4' energy: -89.736 flat angles P-C4'-P energy: -60.218 tors. eta vs tors. theta energy: -119.544 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: 155 Temperature: 1.050000 Total energy: -1357.032840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.032840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.309727 (E_RNA) where: Base-Base interactions energy: -962.902 where: short stacking energy: -375.234 Base-Backbone interact. energy: 0.185 local terms energy: -402.592735 where: bonds (distance) C4'-P energy: -80.287 bonds (distance) P-C4' energy: -71.019 flat angles C4'-P-C4' energy: -94.369 flat angles P-C4'-P energy: -57.113 tors. eta vs tors. theta energy: -99.805 Dist. restrs. and SS energy: 8.277 (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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1364.626874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.626874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.008010 (E_RNA) where: Base-Base interactions energy: -966.228 where: short stacking energy: -399.052 Base-Backbone interact. energy: -3.334 local terms energy: -397.446048 where: bonds (distance) C4'-P energy: -81.432 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -85.206 flat angles P-C4'-P energy: -53.382 tors. eta vs tors. theta energy: -119.881 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1326.399466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.399466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.444049 (E_RNA) where: Base-Base interactions energy: -935.359 where: short stacking energy: -386.776 Base-Backbone interact. energy: 2.360 local terms energy: -397.445927 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -73.005 flat angles C4'-P-C4' energy: -80.134 flat angles P-C4'-P energy: -56.978 tors. eta vs tors. theta energy: -113.188 Dist. restrs. and SS energy: 4.045 (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: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1237.527779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.527779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.300126 (E_RNA) where: Base-Base interactions energy: -880.815 where: short stacking energy: -355.693 Base-Backbone interact. energy: -1.661 local terms energy: -367.823980 where: bonds (distance) C4'-P energy: -69.640 bonds (distance) P-C4' energy: -65.549 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -61.504 tors. eta vs tors. theta energy: -106.467 Dist. restrs. and SS energy: 12.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1228.399463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.399463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.335248 (E_RNA) where: Base-Base interactions energy: -870.548 where: short stacking energy: -331.544 Base-Backbone interact. energy: 1.878 local terms energy: -361.664459 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -77.311 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -96.753 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1189.802478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.802478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.561111 (E_RNA) where: Base-Base interactions energy: -845.510 where: short stacking energy: -334.092 Base-Backbone interact. energy: 0.254 local terms energy: -348.304817 where: bonds (distance) C4'-P energy: -62.919 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -76.095 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -98.729 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: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -969.455943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.455943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.194026 (E_RNA) where: Base-Base interactions energy: -692.987 where: short stacking energy: -271.773 Base-Backbone interact. energy: 4.642 local terms energy: -295.849834 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -69.099 Dist. restrs. and SS energy: 14.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1484.752615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.752615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.457863 (E_RNA) where: Base-Base interactions energy: -1035.431 where: short stacking energy: -428.923 Base-Backbone interact. energy: -0.379 local terms energy: -449.648240 where: bonds (distance) C4'-P energy: -83.212 bonds (distance) P-C4' energy: -88.461 flat angles C4'-P-C4' energy: -87.789 flat angles P-C4'-P energy: -59.217 tors. eta vs tors. theta energy: -130.970 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1425.066799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.066799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.199173 (E_RNA) where: Base-Base interactions energy: -1000.953 where: short stacking energy: -419.398 Base-Backbone interact. energy: 1.657 local terms energy: -426.902829 where: bonds (distance) C4'-P energy: -67.554 bonds (distance) P-C4' energy: -85.698 flat angles C4'-P-C4' energy: -90.011 flat angles P-C4'-P energy: -63.675 tors. eta vs tors. theta energy: -119.964 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1437.096049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.096049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.462292 (E_RNA) where: Base-Base interactions energy: -1020.892 where: short stacking energy: -420.187 Base-Backbone interact. energy: -2.808 local terms energy: -414.762234 where: bonds (distance) C4'-P energy: -67.479 bonds (distance) P-C4' energy: -81.590 flat angles C4'-P-C4' energy: -91.149 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -119.920 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1359.099813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.099813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.825136 (E_RNA) where: Base-Base interactions energy: -962.716 where: short stacking energy: -384.235 Base-Backbone interact. energy: -2.945 local terms energy: -404.163956 where: bonds (distance) C4'-P energy: -68.762 bonds (distance) P-C4' energy: -82.039 flat angles C4'-P-C4' energy: -79.635 flat angles P-C4'-P energy: -62.709 tors. eta vs tors. theta energy: -111.019 Dist. restrs. and SS energy: 10.725 (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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1352.025759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.025759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.331372 (E_RNA) where: Base-Base interactions energy: -951.259 where: short stacking energy: -395.002 Base-Backbone interact. energy: -0.932 local terms energy: -401.139586 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -71.801 flat angles C4'-P-C4' energy: -86.213 flat angles P-C4'-P energy: -59.964 tors. eta vs tors. theta energy: -120.178 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1278.977422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.977422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.943051 (E_RNA) where: Base-Base interactions energy: -906.339 where: short stacking energy: -363.338 Base-Backbone interact. energy: -0.283 local terms energy: -376.321877 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -65.522 flat angles C4'-P-C4' energy: -83.374 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -105.807 Dist. restrs. and SS energy: 3.966 (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: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1237.718283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.718283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.213848 (E_RNA) where: Base-Base interactions energy: -873.850 where: short stacking energy: -356.066 Base-Backbone interact. energy: 5.710 local terms energy: -380.073823 where: bonds (distance) C4'-P energy: -72.366 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -86.403 flat angles P-C4'-P energy: -55.241 tors. eta vs tors. theta energy: -102.005 Dist. restrs. and SS energy: 10.496 (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: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1197.667253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.667253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.779203 (E_RNA) where: Base-Base interactions energy: -871.261 where: short stacking energy: -352.879 Base-Backbone interact. energy: -2.091 local terms energy: -329.427036 where: bonds (distance) C4'-P energy: -70.749 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -98.152 Dist. restrs. and SS energy: 5.112 (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: 156 Temperature: 1.300000 Total energy: -1182.364941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.364941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.301481 (E_RNA) where: Base-Base interactions energy: -833.959 where: short stacking energy: -329.681 Base-Backbone interact. energy: -0.057 local terms energy: -354.284938 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -85.256 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -96.634 Dist. restrs. and SS energy: 5.937 (S_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: 156 Temperature: 1.350000 Total energy: -959.673021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.673021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.889552 (E_RNA) where: Base-Base interactions energy: -717.443 where: short stacking energy: -259.351 Base-Backbone interact. energy: -5.288 local terms energy: -263.158308 where: bonds (distance) C4'-P energy: -61.254 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 26.217 (S_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: 157 Temperature: 0.900000 Total energy: -1489.490292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.490292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.999747 (E_RNA) where: Base-Base interactions energy: -1067.045 where: short stacking energy: -432.024 Base-Backbone interact. energy: 1.095 local terms energy: -424.049803 where: bonds (distance) C4'-P energy: -74.459 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -87.551 flat angles P-C4'-P energy: -63.726 tors. eta vs tors. theta energy: -130.286 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1412.194188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.194188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.200193 (E_RNA) where: Base-Base interactions energy: -988.977 where: short stacking energy: -415.053 Base-Backbone interact. energy: -4.598 local terms energy: -420.625589 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -81.683 flat angles C4'-P-C4' energy: -80.109 flat angles P-C4'-P energy: -67.544 tors. eta vs tors. theta energy: -122.108 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: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1439.630304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.630304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.700428 (E_RNA) where: Base-Base interactions energy: -1013.244 where: short stacking energy: -426.746 Base-Backbone interact. energy: -0.378 local terms energy: -429.077588 where: bonds (distance) C4'-P energy: -66.318 bonds (distance) P-C4' energy: -79.765 flat angles C4'-P-C4' energy: -91.413 flat angles P-C4'-P energy: -67.460 tors. eta vs tors. theta energy: -124.122 Dist. restrs. and SS energy: 3.070 (S_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: 157 Temperature: 1.050000 Total energy: -1356.775602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.775602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.292785 (E_RNA) where: Base-Base interactions energy: -949.170 where: short stacking energy: -385.291 Base-Backbone interact. energy: -1.678 local terms energy: -407.444326 where: bonds (distance) C4'-P energy: -68.217 bonds (distance) P-C4' energy: -78.750 flat angles C4'-P-C4' energy: -85.389 flat angles P-C4'-P energy: -60.820 tors. eta vs tors. theta energy: -114.268 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1336.785020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.785020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.765073 (E_RNA) where: Base-Base interactions energy: -963.186 where: short stacking energy: -386.766 Base-Backbone interact. energy: 0.710 local terms energy: -386.289396 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -82.561 flat angles P-C4'-P energy: -61.265 tors. eta vs tors. theta energy: -112.597 Dist. restrs. and SS energy: 11.980 (S_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: 157 Temperature: 1.150000 Total energy: -1283.831500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.831500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.273956 (E_RNA) where: Base-Base interactions energy: -919.886 where: short stacking energy: -372.808 Base-Backbone interact. energy: 0.702 local terms energy: -367.089743 where: bonds (distance) C4'-P energy: -71.304 bonds (distance) P-C4' energy: -68.448 flat angles C4'-P-C4' energy: -82.770 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -103.006 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1216.640831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.640831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.281267 (E_RNA) where: Base-Base interactions energy: -883.572 where: short stacking energy: -344.456 Base-Backbone interact. energy: 7.466 local terms energy: -349.175607 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -63.318 flat angles C4'-P-C4' energy: -76.580 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -102.712 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1212.360769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.360769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.867282 (E_RNA) where: Base-Base interactions energy: -847.153 where: short stacking energy: -333.703 Base-Backbone interact. energy: -3.411 local terms energy: -368.302942 where: bonds (distance) C4'-P energy: -67.420 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -83.438 flat angles P-C4'-P energy: -55.755 tors. eta vs tors. theta energy: -101.396 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1148.217293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.217293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.310560 (E_RNA) where: Base-Base interactions energy: -840.800 where: short stacking energy: -325.544 Base-Backbone interact. energy: 3.156 local terms energy: -314.666817 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -69.942 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -82.423 Dist. restrs. and SS energy: 4.093 (S_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: 157 Temperature: 1.350000 Total energy: -1011.419109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.419109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.820990 (E_RNA) where: Base-Base interactions energy: -714.537 where: short stacking energy: -289.919 Base-Backbone interact. energy: -0.676 local terms energy: -312.608075 where: bonds (distance) C4'-P energy: -65.245 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: 16.402 (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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1488.015350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.015350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.892735 (E_RNA) where: Base-Base interactions energy: -1046.218 where: short stacking energy: -439.798 Base-Backbone interact. energy: -1.440 local terms energy: -441.235395 where: bonds (distance) C4'-P energy: -76.689 bonds (distance) P-C4' energy: -77.689 flat angles C4'-P-C4' energy: -92.925 flat angles P-C4'-P energy: -71.419 tors. eta vs tors. theta energy: -122.513 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1402.361299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.361299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.867614 (E_RNA) where: Base-Base interactions energy: -990.557 where: short stacking energy: -401.175 Base-Backbone interact. energy: -3.579 local terms energy: -409.731094 where: bonds (distance) C4'-P energy: -72.782 bonds (distance) P-C4' energy: -71.068 flat angles C4'-P-C4' energy: -81.786 flat angles P-C4'-P energy: -67.418 tors. eta vs tors. theta energy: -116.677 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1441.644506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.644506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.277554 (E_RNA) where: Base-Base interactions energy: -1004.072 where: short stacking energy: -405.972 Base-Backbone interact. energy: 0.571 local terms energy: -438.776673 where: bonds (distance) C4'-P energy: -83.357 bonds (distance) P-C4' energy: -77.383 flat angles C4'-P-C4' energy: -88.967 flat angles P-C4'-P energy: -64.296 tors. eta vs tors. theta energy: -124.772 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1374.422894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.422894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.856121 (E_RNA) where: Base-Base interactions energy: -964.377 where: short stacking energy: -395.931 Base-Backbone interact. energy: 4.520 local terms energy: -415.999357 where: bonds (distance) C4'-P energy: -71.338 bonds (distance) P-C4' energy: -80.928 flat angles C4'-P-C4' energy: -92.042 flat angles P-C4'-P energy: -61.102 tors. eta vs tors. theta energy: -110.590 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1342.368469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.368469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.420732 (E_RNA) where: Base-Base interactions energy: -961.005 where: short stacking energy: -390.270 Base-Backbone interact. energy: -1.089 local terms energy: -382.326619 where: bonds (distance) C4'-P energy: -77.062 bonds (distance) P-C4' energy: -75.175 flat angles C4'-P-C4' energy: -79.316 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -107.360 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: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1294.862495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.862495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.501173 (E_RNA) where: Base-Base interactions energy: -956.728 where: short stacking energy: -390.376 Base-Backbone interact. energy: -1.242 local terms energy: -354.531311 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -83.557 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -110.748 Dist. restrs. and SS energy: 17.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1221.403557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.403557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.061324 (E_RNA) where: Base-Base interactions energy: -864.959 where: short stacking energy: -347.904 Base-Backbone interact. energy: -2.475 local terms energy: -362.627422 where: bonds (distance) C4'-P energy: -75.228 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -76.908 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -101.986 Dist. restrs. and SS energy: 8.658 (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: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1227.339525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.339525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.322628 (E_RNA) where: Base-Base interactions energy: -875.718 where: short stacking energy: -350.228 Base-Backbone interact. energy: -0.946 local terms energy: -357.659147 where: bonds (distance) C4'-P energy: -70.024 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -83.793 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -103.613 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1211.773060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.773060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.610027 (E_RNA) where: Base-Base interactions energy: -860.427 where: short stacking energy: -333.480 Base-Backbone interact. energy: -1.100 local terms energy: -353.083895 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -79.107 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -96.594 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1047.191665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.191665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.215603 (E_RNA) where: Base-Base interactions energy: -759.312 where: short stacking energy: -306.240 Base-Backbone interact. energy: -2.012 local terms energy: -297.891969 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -76.733 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1491.384710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.384710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.935868 (E_RNA) where: Base-Base interactions energy: -1062.499 where: short stacking energy: -420.043 Base-Backbone interact. energy: -2.655 local terms energy: -426.781611 where: bonds (distance) C4'-P energy: -69.655 bonds (distance) P-C4' energy: -73.123 flat angles C4'-P-C4' energy: -89.488 flat angles P-C4'-P energy: -65.693 tors. eta vs tors. theta energy: -128.823 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1420.671667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.671667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.969389 (E_RNA) where: Base-Base interactions energy: -1020.279 where: short stacking energy: -424.874 Base-Backbone interact. energy: -1.957 local terms energy: -400.733264 where: bonds (distance) C4'-P energy: -60.942 bonds (distance) P-C4' energy: -69.229 flat angles C4'-P-C4' energy: -94.792 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -122.653 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1412.003828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.003828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.951497 (E_RNA) where: Base-Base interactions energy: -1001.670 where: short stacking energy: -413.438 Base-Backbone interact. energy: 3.495 local terms energy: -414.776097 where: bonds (distance) C4'-P energy: -76.436 bonds (distance) P-C4' energy: -75.557 flat angles C4'-P-C4' energy: -84.248 flat angles P-C4'-P energy: -53.090 tors. eta vs tors. theta energy: -125.446 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1377.200127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.200127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.416242 (E_RNA) where: Base-Base interactions energy: -975.979 where: short stacking energy: -398.575 Base-Backbone interact. energy: -2.369 local terms energy: -400.068377 where: bonds (distance) C4'-P energy: -74.615 bonds (distance) P-C4' energy: -71.421 flat angles C4'-P-C4' energy: -82.474 flat angles P-C4'-P energy: -56.973 tors. eta vs tors. theta energy: -114.586 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: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1305.883295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.883295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.843429 (E_RNA) where: Base-Base interactions energy: -924.118 where: short stacking energy: -361.185 Base-Backbone interact. energy: -2.102 local terms energy: -383.624041 where: bonds (distance) C4'-P energy: -79.735 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -80.345 flat angles P-C4'-P energy: -48.963 tors. eta vs tors. theta energy: -98.429 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1243.039177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.039177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.669242 (E_RNA) where: Base-Base interactions energy: -903.426 where: short stacking energy: -356.146 Base-Backbone interact. energy: -1.498 local terms energy: -345.744920 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -71.726 flat angles C4'-P-C4' energy: -67.324 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -97.079 Dist. restrs. and SS energy: 7.630 (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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1211.712039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.712039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.986489 (E_RNA) where: Base-Base interactions energy: -885.318 where: short stacking energy: -350.700 Base-Backbone interact. energy: -1.838 local terms energy: -335.831041 where: bonds (distance) C4'-P energy: -58.866 bonds (distance) P-C4' energy: -76.311 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -103.123 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1216.940275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.940275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.212112 (E_RNA) where: Base-Base interactions energy: -876.978 where: short stacking energy: -350.939 Base-Backbone interact. energy: 0.076 local terms energy: -344.310346 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -64.695 flat angles C4'-P-C4' energy: -76.368 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -100.349 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1165.751833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.751833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.623588 (E_RNA) where: Base-Base interactions energy: -811.994 where: short stacking energy: -321.099 Base-Backbone interact. energy: -1.462 local terms energy: -358.167314 where: bonds (distance) C4'-P energy: -70.514 bonds (distance) P-C4' energy: -73.490 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -96.317 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1018.801764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.801764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.586696 (E_RNA) where: Base-Base interactions energy: -751.691 where: short stacking energy: -303.943 Base-Backbone interact. energy: 1.206 local terms energy: -281.101786 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -68.146 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: 12.785 (S_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: 160 Temperature: 0.900000 Total energy: -1475.091971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.091971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.063150 (E_RNA) where: Base-Base interactions energy: -1032.500 where: short stacking energy: -423.036 Base-Backbone interact. energy: -1.759 local terms energy: -441.803913 where: bonds (distance) C4'-P energy: -73.416 bonds (distance) P-C4' energy: -85.465 flat angles C4'-P-C4' energy: -93.201 flat angles P-C4'-P energy: -64.487 tors. eta vs tors. theta energy: -125.235 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: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1431.834958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.834958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.125125 (E_RNA) where: Base-Base interactions energy: -1013.974 where: short stacking energy: -414.754 Base-Backbone interact. energy: -0.573 local terms energy: -420.578132 where: bonds (distance) C4'-P energy: -68.202 bonds (distance) P-C4' energy: -82.675 flat angles C4'-P-C4' energy: -80.700 flat angles P-C4'-P energy: -66.351 tors. eta vs tors. theta energy: -122.650 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1415.116995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.116995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.707779 (E_RNA) where: Base-Base interactions energy: -999.272 where: short stacking energy: -397.942 Base-Backbone interact. energy: 2.376 local terms energy: -418.812251 where: bonds (distance) C4'-P energy: -84.324 bonds (distance) P-C4' energy: -62.664 flat angles C4'-P-C4' energy: -84.451 flat angles P-C4'-P energy: -62.164 tors. eta vs tors. theta energy: -125.209 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1392.610897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.610897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.450877 (E_RNA) where: Base-Base interactions energy: -1000.910 where: short stacking energy: -405.429 Base-Backbone interact. energy: -2.475 local terms energy: -390.065597 where: bonds (distance) C4'-P energy: -62.177 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -81.311 flat angles P-C4'-P energy: -61.994 tors. eta vs tors. theta energy: -117.515 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: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1338.651000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.651000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.822129 (E_RNA) where: Base-Base interactions energy: -941.915 where: short stacking energy: -378.796 Base-Backbone interact. energy: -1.753 local terms energy: -397.153605 where: bonds (distance) C4'-P energy: -74.253 bonds (distance) P-C4' energy: -74.765 flat angles C4'-P-C4' energy: -91.843 flat angles P-C4'-P energy: -49.035 tors. eta vs tors. theta energy: -107.258 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1248.434732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.434732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.180623 (E_RNA) where: Base-Base interactions energy: -867.019 where: short stacking energy: -337.858 Base-Backbone interact. energy: -0.230 local terms energy: -386.931678 where: bonds (distance) C4'-P energy: -75.444 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -86.282 flat angles P-C4'-P energy: -61.395 tors. eta vs tors. theta energy: -98.675 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1236.221206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.221206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.772116 (E_RNA) where: Base-Base interactions energy: -870.563 where: short stacking energy: -341.360 Base-Backbone interact. energy: 0.604 local terms energy: -367.812241 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -61.250 flat angles C4'-P-C4' energy: -73.804 flat angles P-C4'-P energy: -68.478 tors. eta vs tors. theta energy: -98.259 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1202.679581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.679581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.052120 (E_RNA) where: Base-Base interactions energy: -862.025 where: short stacking energy: -337.396 Base-Backbone interact. energy: 6.903 local terms energy: -360.931057 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -71.744 flat angles C4'-P-C4' energy: -81.915 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -103.219 Dist. restrs. and SS energy: 13.373 (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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1190.193260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.193260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.292491 (E_RNA) where: Base-Base interactions energy: -843.969 where: short stacking energy: -356.226 Base-Backbone interact. energy: -1.395 local terms energy: -348.928446 where: bonds (distance) C4'-P energy: -73.805 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -65.491 flat angles P-C4'-P energy: -47.264 tors. eta vs tors. theta energy: -103.346 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1002.133277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.133277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.879366 (E_RNA) where: Base-Base interactions energy: -724.722 where: short stacking energy: -271.017 Base-Backbone interact. energy: 0.117 local terms energy: -301.273792 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -67.711 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: 23.746 (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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1497.904154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.904154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.928791 (E_RNA) where: Base-Base interactions energy: -1051.358 where: short stacking energy: -426.022 Base-Backbone interact. energy: -2.439 local terms energy: -445.131132 where: bonds (distance) C4'-P energy: -76.687 bonds (distance) P-C4' energy: -85.634 flat angles C4'-P-C4' energy: -93.001 flat angles P-C4'-P energy: -66.974 tors. eta vs tors. theta energy: -122.836 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: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1432.846101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.846101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.958395 (E_RNA) where: Base-Base interactions energy: -1019.140 where: short stacking energy: -426.690 Base-Backbone interact. energy: 4.191 local terms energy: -419.009714 where: bonds (distance) C4'-P energy: -88.601 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -85.774 flat angles P-C4'-P energy: -54.672 tors. eta vs tors. theta energy: -124.463 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: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1394.980461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.980461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.059209 (E_RNA) where: Base-Base interactions energy: -991.425 where: short stacking energy: -409.977 Base-Backbone interact. energy: 6.263 local terms energy: -414.897804 where: bonds (distance) C4'-P energy: -77.256 bonds (distance) P-C4' energy: -79.570 flat angles C4'-P-C4' energy: -90.580 flat angles P-C4'-P energy: -55.310 tors. eta vs tors. theta energy: -112.181 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: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1391.766430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.766430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.671304 (E_RNA) where: Base-Base interactions energy: -992.113 where: short stacking energy: -395.181 Base-Backbone interact. energy: 1.451 local terms energy: -403.009571 where: bonds (distance) C4'-P energy: -73.749 bonds (distance) P-C4' energy: -73.990 flat angles C4'-P-C4' energy: -86.430 flat angles P-C4'-P energy: -57.580 tors. eta vs tors. theta energy: -111.260 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1356.072270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.072270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.774355 (E_RNA) where: Base-Base interactions energy: -948.989 where: short stacking energy: -391.243 Base-Backbone interact. energy: -1.698 local terms energy: -406.087100 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -79.292 flat angles C4'-P-C4' energy: -92.593 flat angles P-C4'-P energy: -63.911 tors. eta vs tors. theta energy: -111.962 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: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1256.143729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.143729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.830486 (E_RNA) where: Base-Base interactions energy: -899.211 where: short stacking energy: -354.083 Base-Backbone interact. energy: -3.386 local terms energy: -358.232731 where: bonds (distance) C4'-P energy: -69.280 bonds (distance) P-C4' energy: -72.396 flat angles C4'-P-C4' energy: -76.770 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -99.397 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1250.634795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.634795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.350982 (E_RNA) where: Base-Base interactions energy: -883.773 where: short stacking energy: -369.624 Base-Backbone interact. energy: 1.442 local terms energy: -373.019188 where: bonds (distance) C4'-P energy: -73.459 bonds (distance) P-C4' energy: -73.085 flat angles C4'-P-C4' energy: -86.136 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -96.617 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1185.650616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.650616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.455977 (E_RNA) where: Base-Base interactions energy: -842.330 where: short stacking energy: -338.494 Base-Backbone interact. energy: -0.566 local terms energy: -346.560558 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -75.691 flat angles C4'-P-C4' energy: -76.891 flat angles P-C4'-P energy: -46.724 tors. eta vs tors. theta energy: -98.364 Dist. restrs. and SS energy: 3.805 (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: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1157.090301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.090301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.283087 (E_RNA) where: Base-Base interactions energy: -822.733 where: short stacking energy: -341.822 Base-Backbone interact. energy: -2.535 local terms energy: -346.014638 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -66.547 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -52.904 tors. eta vs tors. theta energy: -90.288 Dist. restrs. and SS energy: 14.193 (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: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1038.485377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.485377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.939742 (E_RNA) where: Base-Base interactions energy: -749.199 where: short stacking energy: -298.429 Base-Backbone interact. energy: 8.314 local terms energy: -320.054619 where: bonds (distance) C4'-P energy: -58.837 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -69.303 flat angles P-C4'-P energy: -46.396 tors. eta vs tors. theta energy: -88.783 Dist. restrs. and SS energy: 22.454 (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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1486.321348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.321348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.811067 (E_RNA) where: Base-Base interactions energy: -1037.639 where: short stacking energy: -422.046 Base-Backbone interact. energy: -2.116 local terms energy: -448.055888 where: bonds (distance) C4'-P energy: -82.081 bonds (distance) P-C4' energy: -81.332 flat angles C4'-P-C4' energy: -88.613 flat angles P-C4'-P energy: -69.350 tors. eta vs tors. theta energy: -126.680 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1444.796656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.796656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.632720 (E_RNA) where: Base-Base interactions energy: -1027.345 where: short stacking energy: -440.808 Base-Backbone interact. energy: 5.181 local terms energy: -423.469258 where: bonds (distance) C4'-P energy: -69.843 bonds (distance) P-C4' energy: -78.593 flat angles C4'-P-C4' energy: -86.203 flat angles P-C4'-P energy: -67.283 tors. eta vs tors. theta energy: -121.547 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1409.296855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.296855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.946903 (E_RNA) where: Base-Base interactions energy: -989.932 where: short stacking energy: -403.152 Base-Backbone interact. energy: -3.461 local terms energy: -418.553826 where: bonds (distance) C4'-P energy: -81.305 bonds (distance) P-C4' energy: -72.458 flat angles C4'-P-C4' energy: -86.449 flat angles P-C4'-P energy: -59.962 tors. eta vs tors. theta energy: -118.381 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1366.110718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.110718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.820949 (E_RNA) where: Base-Base interactions energy: -972.771 where: short stacking energy: -401.688 Base-Backbone interact. energy: -0.988 local terms energy: -395.061056 where: bonds (distance) C4'-P energy: -70.956 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -95.102 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -119.382 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: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1344.150014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.150014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.561979 (E_RNA) where: Base-Base interactions energy: -948.642 where: short stacking energy: -386.974 Base-Backbone interact. energy: -0.738 local terms energy: -398.182291 where: bonds (distance) C4'-P energy: -65.418 bonds (distance) P-C4' energy: -69.810 flat angles C4'-P-C4' energy: -85.638 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -120.228 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1271.783378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.783378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.609370 (E_RNA) where: Base-Base interactions energy: -909.043 where: short stacking energy: -363.969 Base-Backbone interact. energy: -2.028 local terms energy: -369.538229 where: bonds (distance) C4'-P energy: -59.101 bonds (distance) P-C4' energy: -65.369 flat angles C4'-P-C4' energy: -81.359 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -115.279 Dist. restrs. and SS energy: 8.826 (S_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: 162 Temperature: 1.200000 Total energy: -1234.717665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.717665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.103547 (E_RNA) where: Base-Base interactions energy: -898.053 where: short stacking energy: -377.530 Base-Backbone interact. energy: -0.901 local terms energy: -340.149244 where: bonds (distance) C4'-P energy: -70.719 bonds (distance) P-C4' energy: -65.377 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -94.210 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1230.125100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.125100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.125641 (E_RNA) where: Base-Base interactions energy: -890.281 where: short stacking energy: -351.218 Base-Backbone interact. energy: 3.251 local terms energy: -346.095918 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -73.333 flat angles C4'-P-C4' energy: -80.935 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -104.298 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1148.341133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.341133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.844635 (E_RNA) where: Base-Base interactions energy: -835.997 where: short stacking energy: -330.971 Base-Backbone interact. energy: 4.317 local terms energy: -329.164592 where: bonds (distance) C4'-P energy: -67.933 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -63.886 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -88.098 Dist. restrs. and SS energy: 12.504 (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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1052.421674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.421674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.228502 (E_RNA) where: Base-Base interactions energy: -770.908 where: short stacking energy: -287.983 Base-Backbone interact. energy: -1.986 local terms energy: -291.333966 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -73.719 flat angles P-C4'-P energy: -48.362 tors. eta vs tors. theta energy: -77.383 Dist. restrs. and SS energy: 11.807 (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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1466.512370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.512370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.990126 (E_RNA) where: Base-Base interactions energy: -1032.124 where: short stacking energy: -417.084 Base-Backbone interact. energy: -2.214 local terms energy: -433.652506 where: bonds (distance) C4'-P energy: -80.572 bonds (distance) P-C4' energy: -80.897 flat angles C4'-P-C4' energy: -92.033 flat angles P-C4'-P energy: -59.043 tors. eta vs tors. theta energy: -121.107 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1447.451338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.451338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.711918 (E_RNA) where: Base-Base interactions energy: -1047.380 where: short stacking energy: -430.708 Base-Backbone interact. energy: 2.610 local terms energy: -403.942413 where: bonds (distance) C4'-P energy: -70.467 bonds (distance) P-C4' energy: -76.782 flat angles C4'-P-C4' energy: -88.752 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -117.115 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1413.732401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.732401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.002670 (E_RNA) where: Base-Base interactions energy: -982.414 where: short stacking energy: -408.597 Base-Backbone interact. energy: -2.066 local terms energy: -432.522985 where: bonds (distance) C4'-P energy: -78.297 bonds (distance) P-C4' energy: -80.459 flat angles C4'-P-C4' energy: -90.409 flat angles P-C4'-P energy: -60.926 tors. eta vs tors. theta energy: -122.432 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1361.886060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.886060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.790134 (E_RNA) where: Base-Base interactions energy: -976.510 where: short stacking energy: -393.223 Base-Backbone interact. energy: -0.781 local terms energy: -386.499461 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -69.639 flat angles C4'-P-C4' energy: -79.969 flat angles P-C4'-P energy: -58.919 tors. eta vs tors. theta energy: -111.687 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: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1326.476387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.476387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.120727 (E_RNA) where: Base-Base interactions energy: -941.493 where: short stacking energy: -386.364 Base-Backbone interact. energy: -0.343 local terms energy: -395.285054 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -70.339 flat angles C4'-P-C4' energy: -82.921 flat angles P-C4'-P energy: -54.307 tors. eta vs tors. theta energy: -115.573 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1291.760387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.760387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.711582 (E_RNA) where: Base-Base interactions energy: -918.040 where: short stacking energy: -362.073 Base-Backbone interact. energy: -0.318 local terms energy: -374.352771 where: bonds (distance) C4'-P energy: -67.905 bonds (distance) P-C4' energy: -77.343 flat angles C4'-P-C4' energy: -73.919 flat angles P-C4'-P energy: -54.805 tors. eta vs tors. theta energy: -100.381 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: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1202.957472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.957472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.158009 (E_RNA) where: Base-Base interactions energy: -852.505 where: short stacking energy: -354.404 Base-Backbone interact. energy: -1.150 local terms energy: -355.503273 where: bonds (distance) C4'-P energy: -62.187 bonds (distance) P-C4' energy: -69.976 flat angles C4'-P-C4' energy: -79.286 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -103.699 Dist. restrs. and SS energy: 6.201 (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: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1249.599144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.599144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.077822 (E_RNA) where: Base-Base interactions energy: -881.877 where: short stacking energy: -363.792 Base-Backbone interact. energy: 4.320 local terms energy: -375.520996 where: bonds (distance) C4'-P energy: -68.800 bonds (distance) P-C4' energy: -68.189 flat angles C4'-P-C4' energy: -85.461 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -108.596 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: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1170.944403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.944403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.886067 (E_RNA) where: Base-Base interactions energy: -858.226 where: short stacking energy: -339.202 Base-Backbone interact. energy: -1.412 local terms energy: -321.248609 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -60.495 flat angles C4'-P-C4' energy: -66.306 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -93.444 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -985.551259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.551259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.706156 (E_RNA) where: Base-Base interactions energy: -711.857 where: short stacking energy: -273.253 Base-Backbone interact. energy: 4.227 local terms energy: -291.076293 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -71.894 flat angles C4'-P-C4' energy: -63.658 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 13.155 (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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1499.001328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.001328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.607736 (E_RNA) where: Base-Base interactions energy: -1050.778 where: short stacking energy: -447.289 Base-Backbone interact. energy: -2.307 local terms energy: -447.522838 where: bonds (distance) C4'-P energy: -79.302 bonds (distance) P-C4' energy: -84.069 flat angles C4'-P-C4' energy: -91.691 flat angles P-C4'-P energy: -60.453 tors. eta vs tors. theta energy: -132.007 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: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1428.953547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.953547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.614390 (E_RNA) where: Base-Base interactions energy: -1013.044 where: short stacking energy: -420.455 Base-Backbone interact. energy: 0.656 local terms energy: -417.226172 where: bonds (distance) C4'-P energy: -66.388 bonds (distance) P-C4' energy: -81.806 flat angles C4'-P-C4' energy: -89.529 flat angles P-C4'-P energy: -64.967 tors. eta vs tors. theta energy: -114.537 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: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1383.055775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.055775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.431728 (E_RNA) where: Base-Base interactions energy: -981.906 where: short stacking energy: -413.312 Base-Backbone interact. energy: 0.754 local terms energy: -405.279263 where: bonds (distance) C4'-P energy: -72.339 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -83.700 flat angles P-C4'-P energy: -64.432 tors. eta vs tors. theta energy: -117.148 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1393.263273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.263273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.325945 (E_RNA) where: Base-Base interactions energy: -997.289 where: short stacking energy: -411.768 Base-Backbone interact. energy: -2.067 local terms energy: -395.969884 where: bonds (distance) C4'-P energy: -67.949 bonds (distance) P-C4' energy: -77.541 flat angles C4'-P-C4' energy: -81.042 flat angles P-C4'-P energy: -49.394 tors. eta vs tors. theta energy: -120.044 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: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1304.657720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.657720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.581676 (E_RNA) where: Base-Base interactions energy: -918.940 where: short stacking energy: -386.330 Base-Backbone interact. energy: -2.476 local terms energy: -384.165954 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -87.986 flat angles P-C4'-P energy: -61.260 tors. eta vs tors. theta energy: -109.037 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1307.160451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.160451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.554338 (E_RNA) where: Base-Base interactions energy: -931.341 where: short stacking energy: -386.189 Base-Backbone interact. energy: 0.560 local terms energy: -377.772967 where: bonds (distance) C4'-P energy: -65.961 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -90.235 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -109.407 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: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1227.284042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.284042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.262140 (E_RNA) where: Base-Base interactions energy: -887.995 where: short stacking energy: -356.659 Base-Backbone interact. energy: -0.682 local terms energy: -344.585129 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -79.192 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -99.812 Dist. restrs. and SS energy: 5.978 (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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1212.231644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.231644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.748558 (E_RNA) where: Base-Base interactions energy: -868.834 where: short stacking energy: -359.951 Base-Backbone interact. energy: 1.121 local terms energy: -349.035640 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -67.463 flat angles C4'-P-C4' energy: -74.636 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -104.825 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1151.040589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.040589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.442780 (E_RNA) where: Base-Base interactions energy: -819.409 where: short stacking energy: -313.270 Base-Backbone interact. energy: -2.843 local terms energy: -341.190904 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -72.915 flat angles C4'-P-C4' energy: -79.303 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -86.187 Dist. restrs. and SS energy: 12.402 (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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1019.267028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.267028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.206444 (E_RNA) where: Base-Base interactions energy: -739.876 where: short stacking energy: -295.928 Base-Backbone interact. energy: -1.270 local terms energy: -291.060746 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: 12.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1473.356226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.356226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.798363 (E_RNA) where: Base-Base interactions energy: -1046.738 where: short stacking energy: -434.000 Base-Backbone interact. energy: -2.678 local terms energy: -426.381894 where: bonds (distance) C4'-P energy: -84.314 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -90.538 flat angles P-C4'-P energy: -56.764 tors. eta vs tors. theta energy: -121.197 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1438.097149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.097149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.737836 (E_RNA) where: Base-Base interactions energy: -1019.758 where: short stacking energy: -414.599 Base-Backbone interact. energy: 3.485 local terms energy: -422.463988 where: bonds (distance) C4'-P energy: -75.291 bonds (distance) P-C4' energy: -79.027 flat angles C4'-P-C4' energy: -90.010 flat angles P-C4'-P energy: -60.714 tors. eta vs tors. theta energy: -117.422 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: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1404.660433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.660433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.036458 (E_RNA) where: Base-Base interactions energy: -1004.272 where: short stacking energy: -411.929 Base-Backbone interact. energy: -2.973 local terms energy: -400.791111 where: bonds (distance) C4'-P energy: -80.219 bonds (distance) P-C4' energy: -63.217 flat angles C4'-P-C4' energy: -80.844 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -118.554 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1379.796191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.796191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.287362 (E_RNA) where: Base-Base interactions energy: -969.885 where: short stacking energy: -396.662 Base-Backbone interact. energy: 1.598 local terms energy: -413.000303 where: bonds (distance) C4'-P energy: -76.475 bonds (distance) P-C4' energy: -76.107 flat angles C4'-P-C4' energy: -87.882 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -121.310 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1340.408819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.408819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.401624 (E_RNA) where: Base-Base interactions energy: -947.727 where: short stacking energy: -383.113 Base-Backbone interact. energy: -0.651 local terms energy: -395.023512 where: bonds (distance) C4'-P energy: -65.709 bonds (distance) P-C4' energy: -74.918 flat angles C4'-P-C4' energy: -92.202 flat angles P-C4'-P energy: -55.867 tors. eta vs tors. theta energy: -106.328 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1288.331803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.331803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.206987 (E_RNA) where: Base-Base interactions energy: -915.967 where: short stacking energy: -352.642 Base-Backbone interact. energy: 3.763 local terms energy: -378.002921 where: bonds (distance) C4'-P energy: -72.431 bonds (distance) P-C4' energy: -65.522 flat angles C4'-P-C4' energy: -76.412 flat angles P-C4'-P energy: -53.668 tors. eta vs tors. theta energy: -109.969 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1245.876553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.876553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.799351 (E_RNA) where: Base-Base interactions energy: -886.050 where: short stacking energy: -359.661 Base-Backbone interact. energy: -1.358 local terms energy: -368.391075 where: bonds (distance) C4'-P energy: -70.016 bonds (distance) P-C4' energy: -60.417 flat angles C4'-P-C4' energy: -78.781 flat angles P-C4'-P energy: -60.517 tors. eta vs tors. theta energy: -98.660 Dist. restrs. and SS energy: 9.923 (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: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1220.302799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.302799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.661182 (E_RNA) where: Base-Base interactions energy: -857.566 where: short stacking energy: -349.000 Base-Backbone interact. energy: -0.638 local terms energy: -372.456604 where: bonds (distance) C4'-P energy: -58.939 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -88.344 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -110.837 Dist. restrs. and SS energy: 10.358 (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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1229.899379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.899379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.879167 (E_RNA) where: Base-Base interactions energy: -880.623 where: short stacking energy: -347.129 Base-Backbone interact. energy: -0.796 local terms energy: -350.460222 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -50.750 tors. eta vs tors. theta energy: -97.750 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1053.665852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.665852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.114284 (E_RNA) where: Base-Base interactions energy: -749.930 where: short stacking energy: -295.791 Base-Backbone interact. energy: -2.696 local terms energy: -313.489025 where: bonds (distance) C4'-P energy: -70.048 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -62.414 flat angles P-C4'-P energy: -49.691 tors. eta vs tors. theta energy: -77.125 Dist. restrs. and SS energy: 12.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1492.572651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.572651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.493092 (E_RNA) where: Base-Base interactions energy: -1074.632 where: short stacking energy: -445.150 Base-Backbone interact. energy: -1.876 local terms energy: -418.984541 where: bonds (distance) C4'-P energy: -69.057 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -90.885 flat angles P-C4'-P energy: -60.374 tors. eta vs tors. theta energy: -125.679 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1458.968024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.968024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.459006 (E_RNA) where: Base-Base interactions energy: -1033.806 where: short stacking energy: -429.658 Base-Backbone interact. energy: 5.909 local terms energy: -431.561510 where: bonds (distance) C4'-P energy: -76.047 bonds (distance) P-C4' energy: -80.022 flat angles C4'-P-C4' energy: -88.342 flat angles P-C4'-P energy: -60.601 tors. eta vs tors. theta energy: -126.550 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1408.935954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.935954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.405749 (E_RNA) where: Base-Base interactions energy: -989.160 where: short stacking energy: -402.398 Base-Backbone interact. energy: -0.657 local terms energy: -420.588488 where: bonds (distance) C4'-P energy: -78.073 bonds (distance) P-C4' energy: -83.113 flat angles C4'-P-C4' energy: -89.129 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -121.910 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: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1377.748786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.748786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.661363 (E_RNA) where: Base-Base interactions energy: -973.670 where: short stacking energy: -401.035 Base-Backbone interact. energy: 0.337 local terms energy: -407.328096 where: bonds (distance) C4'-P energy: -72.969 bonds (distance) P-C4' energy: -76.249 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -62.289 tors. eta vs tors. theta energy: -118.043 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: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1325.638879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.638879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.182445 (E_RNA) where: Base-Base interactions energy: -912.049 where: short stacking energy: -380.189 Base-Backbone interact. energy: -2.705 local terms energy: -414.428376 where: bonds (distance) C4'-P energy: -82.673 bonds (distance) P-C4' energy: -75.046 flat angles C4'-P-C4' energy: -88.973 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -116.509 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1296.935263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.935263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.442261 (E_RNA) where: Base-Base interactions energy: -931.678 where: short stacking energy: -381.467 Base-Backbone interact. energy: -1.773 local terms energy: -366.991263 where: bonds (distance) C4'-P energy: -73.466 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -69.511 flat angles P-C4'-P energy: -54.891 tors. eta vs tors. theta energy: -105.592 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1224.007826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.007826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.417310 (E_RNA) where: Base-Base interactions energy: -880.297 where: short stacking energy: -358.804 Base-Backbone interact. energy: -0.507 local terms energy: -351.613774 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -62.039 flat angles C4'-P-C4' energy: -79.151 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -99.851 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1207.722626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.722626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.219531 (E_RNA) where: Base-Base interactions energy: -861.001 where: short stacking energy: -354.363 Base-Backbone interact. energy: 4.837 local terms energy: -356.054903 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -69.343 flat angles C4'-P-C4' energy: -78.739 flat angles P-C4'-P energy: -58.266 tors. eta vs tors. theta energy: -96.166 Dist. restrs. and SS energy: 4.497 (S_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: 166 Temperature: 1.300000 Total energy: -1202.354124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.354124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.827768 (E_RNA) where: Base-Base interactions energy: -854.328 where: short stacking energy: -341.067 Base-Backbone interact. energy: 1.517 local terms energy: -351.016067 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -68.060 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -56.352 tors. eta vs tors. theta energy: -100.144 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: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1031.144728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.144728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.961442 (E_RNA) where: Base-Base interactions energy: -753.757 where: short stacking energy: -292.350 Base-Backbone interact. energy: 2.026 local terms energy: -288.230537 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -78.536 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1489.742638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.742638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.561670 (E_RNA) where: Base-Base interactions energy: -1051.944 where: short stacking energy: -431.310 Base-Backbone interact. energy: -1.017 local terms energy: -438.601026 where: bonds (distance) C4'-P energy: -78.490 bonds (distance) P-C4' energy: -81.171 flat angles C4'-P-C4' energy: -89.663 flat angles P-C4'-P energy: -63.033 tors. eta vs tors. theta energy: -126.244 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1447.348141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.348141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.370146 (E_RNA) where: Base-Base interactions energy: -1028.277 where: short stacking energy: -433.110 Base-Backbone interact. energy: 5.153 local terms energy: -426.247052 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -81.575 flat angles C4'-P-C4' energy: -88.072 flat angles P-C4'-P energy: -62.353 tors. eta vs tors. theta energy: -129.484 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1402.457570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.457570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.968616 (E_RNA) where: Base-Base interactions energy: -983.606 where: short stacking energy: -402.181 Base-Backbone interact. energy: -3.397 local terms energy: -419.965209 where: bonds (distance) C4'-P energy: -71.250 bonds (distance) P-C4' energy: -78.226 flat angles C4'-P-C4' energy: -79.197 flat angles P-C4'-P energy: -67.593 tors. eta vs tors. theta energy: -123.699 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1353.525730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.525730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.612680 (E_RNA) where: Base-Base interactions energy: -967.531 where: short stacking energy: -405.026 Base-Backbone interact. energy: -1.267 local terms energy: -386.814569 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -67.043 flat angles C4'-P-C4' energy: -81.365 flat angles P-C4'-P energy: -58.751 tors. eta vs tors. theta energy: -109.343 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1342.253601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.253601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.303612 (E_RNA) where: Base-Base interactions energy: -942.852 where: short stacking energy: -404.401 Base-Backbone interact. energy: -1.112 local terms energy: -401.338945 where: bonds (distance) C4'-P energy: -71.374 bonds (distance) P-C4' energy: -72.719 flat angles C4'-P-C4' energy: -81.715 flat angles P-C4'-P energy: -60.516 tors. eta vs tors. theta energy: -115.015 Dist. restrs. and SS energy: 3.050 (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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1239.424120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.424120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.549523 (E_RNA) where: Base-Base interactions energy: -907.718 where: short stacking energy: -372.221 Base-Backbone interact. energy: 4.223 local terms energy: -343.054456 where: bonds (distance) C4'-P energy: -63.312 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -77.498 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -104.979 Dist. restrs. and SS energy: 7.125 (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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1210.822273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.822273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.615467 (E_RNA) where: Base-Base interactions energy: -862.244 where: short stacking energy: -345.496 Base-Backbone interact. energy: -3.761 local terms energy: -354.611223 where: bonds (distance) C4'-P energy: -63.511 bonds (distance) P-C4' energy: -78.594 flat angles C4'-P-C4' energy: -72.549 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -96.280 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1247.411551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.411551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.663297 (E_RNA) where: Base-Base interactions energy: -874.768 where: short stacking energy: -354.779 Base-Backbone interact. energy: 0.455 local terms energy: -379.350278 where: bonds (distance) C4'-P energy: -73.761 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -72.846 flat angles P-C4'-P energy: -57.696 tors. eta vs tors. theta energy: -100.515 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1184.729962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.729962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.882274 (E_RNA) where: Base-Base interactions energy: -858.865 where: short stacking energy: -334.508 Base-Backbone interact. energy: 4.387 local terms energy: -331.404586 where: bonds (distance) C4'-P energy: -61.327 bonds (distance) P-C4' energy: -66.917 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -87.402 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1020.250517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.250517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.483663 (E_RNA) where: Base-Base interactions energy: -746.930 where: short stacking energy: -295.178 Base-Backbone interact. energy: -1.466 local terms energy: -285.087979 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -69.714 Dist. restrs. and SS energy: 13.233 (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: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1479.013131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.013131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.487805 (E_RNA) where: Base-Base interactions energy: -1046.114 where: short stacking energy: -438.554 Base-Backbone interact. energy: -1.872 local terms energy: -434.502448 where: bonds (distance) C4'-P energy: -79.251 bonds (distance) P-C4' energy: -81.929 flat angles C4'-P-C4' energy: -86.916 flat angles P-C4'-P energy: -61.448 tors. eta vs tors. theta energy: -124.959 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1502.507634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.507634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.891102 (E_RNA) where: Base-Base interactions energy: -1069.404 where: short stacking energy: -437.856 Base-Backbone interact. energy: 3.893 local terms energy: -438.379708 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -82.462 flat angles C4'-P-C4' energy: -92.703 flat angles P-C4'-P energy: -67.615 tors. eta vs tors. theta energy: -126.843 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1403.551665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.551665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.039821 (E_RNA) where: Base-Base interactions energy: -992.050 where: short stacking energy: -417.148 Base-Backbone interact. energy: 1.260 local terms energy: -415.249506 where: bonds (distance) C4'-P energy: -72.664 bonds (distance) P-C4' energy: -75.785 flat angles C4'-P-C4' energy: -87.881 flat angles P-C4'-P energy: -57.578 tors. eta vs tors. theta energy: -121.342 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: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1385.604379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.604379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.800386 (E_RNA) where: Base-Base interactions energy: -990.610 where: short stacking energy: -406.849 Base-Backbone interact. energy: 4.275 local terms energy: -401.464922 where: bonds (distance) C4'-P energy: -79.707 bonds (distance) P-C4' energy: -76.134 flat angles C4'-P-C4' energy: -81.523 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -119.005 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: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1349.912165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.912165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.704292 (E_RNA) where: Base-Base interactions energy: -946.629 where: short stacking energy: -382.504 Base-Backbone interact. energy: -1.311 local terms energy: -407.764414 where: bonds (distance) C4'-P energy: -67.106 bonds (distance) P-C4' energy: -82.573 flat angles C4'-P-C4' energy: -79.999 flat angles P-C4'-P energy: -60.568 tors. eta vs tors. theta energy: -117.518 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1249.618882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.618882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.245715 (E_RNA) where: Base-Base interactions energy: -890.405 where: short stacking energy: -365.029 Base-Backbone interact. energy: -0.883 local terms energy: -361.957878 where: bonds (distance) C4'-P energy: -62.976 bonds (distance) P-C4' energy: -69.102 flat angles C4'-P-C4' energy: -74.357 flat angles P-C4'-P energy: -50.805 tors. eta vs tors. theta energy: -104.718 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1266.507363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.507363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.675777 (E_RNA) where: Base-Base interactions energy: -901.030 where: short stacking energy: -364.261 Base-Backbone interact. energy: -0.957 local terms energy: -375.689060 where: bonds (distance) C4'-P energy: -69.067 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -81.777 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -115.723 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1233.891567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.891567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.885976 (E_RNA) where: Base-Base interactions energy: -880.783 where: short stacking energy: -367.981 Base-Backbone interact. energy: -1.376 local terms energy: -358.727388 where: bonds (distance) C4'-P energy: -65.812 bonds (distance) P-C4' energy: -62.507 flat angles C4'-P-C4' energy: -76.596 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -104.538 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1144.313412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.313412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.706072 (E_RNA) where: Base-Base interactions energy: -843.837 where: short stacking energy: -335.576 Base-Backbone interact. energy: -1.261 local terms energy: -306.608290 where: bonds (distance) C4'-P energy: -58.800 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -68.335 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -88.661 Dist. restrs. and SS energy: 7.393 (S_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: 168 Temperature: 1.350000 Total energy: -997.609156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.609156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.746801 (E_RNA) where: Base-Base interactions energy: -709.604 where: short stacking energy: -286.828 Base-Backbone interact. energy: 0.269 local terms energy: -311.410930 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -77.955 flat angles C4'-P-C4' energy: -68.718 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 23.138 (S_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: 169 Temperature: 0.900000 Total energy: -1470.642824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.642824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.048761 (E_RNA) where: Base-Base interactions energy: -1055.651 where: short stacking energy: -435.679 Base-Backbone interact. energy: -1.806 local terms energy: -417.591528 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -72.526 flat angles C4'-P-C4' energy: -83.594 flat angles P-C4'-P energy: -67.720 tors. eta vs tors. theta energy: -127.621 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1489.358816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.358816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.217749 (E_RNA) where: Base-Base interactions energy: -1044.658 where: short stacking energy: -428.830 Base-Backbone interact. energy: 6.175 local terms energy: -452.734489 where: bonds (distance) C4'-P energy: -90.259 bonds (distance) P-C4' energy: -81.800 flat angles C4'-P-C4' energy: -91.687 flat angles P-C4'-P energy: -58.797 tors. eta vs tors. theta energy: -130.192 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1396.364396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.364396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.409386 (E_RNA) where: Base-Base interactions energy: -991.417 where: short stacking energy: -413.463 Base-Backbone interact. energy: 2.743 local terms energy: -412.735237 where: bonds (distance) C4'-P energy: -74.519 bonds (distance) P-C4' energy: -64.652 flat angles C4'-P-C4' energy: -86.533 flat angles P-C4'-P energy: -67.357 tors. eta vs tors. theta energy: -119.674 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1396.738497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.738497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.550691 (E_RNA) where: Base-Base interactions energy: -985.982 where: short stacking energy: -402.326 Base-Backbone interact. energy: 0.085 local terms energy: -412.653348 where: bonds (distance) C4'-P energy: -78.508 bonds (distance) P-C4' energy: -71.146 flat angles C4'-P-C4' energy: -85.850 flat angles P-C4'-P energy: -58.576 tors. eta vs tors. theta energy: -118.573 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1361.161447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.161447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.949770 (E_RNA) where: Base-Base interactions energy: -966.548 where: short stacking energy: -398.985 Base-Backbone interact. energy: -0.996 local terms energy: -395.405771 where: bonds (distance) C4'-P energy: -67.626 bonds (distance) P-C4' energy: -67.455 flat angles C4'-P-C4' energy: -89.790 flat angles P-C4'-P energy: -60.642 tors. eta vs tors. theta energy: -109.893 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1269.331855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.331855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.048375 (E_RNA) where: Base-Base interactions energy: -901.634 where: short stacking energy: -377.642 Base-Backbone interact. energy: 1.191 local terms energy: -380.605259 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -69.349 flat angles C4'-P-C4' energy: -83.118 flat angles P-C4'-P energy: -51.583 tors. eta vs tors. theta energy: -111.216 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1248.884852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.884852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.139475 (E_RNA) where: Base-Base interactions energy: -895.775 where: short stacking energy: -361.951 Base-Backbone interact. energy: -1.695 local terms energy: -354.668661 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -104.961 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1180.881331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.881331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.200438 (E_RNA) where: Base-Base interactions energy: -834.229 where: short stacking energy: -323.445 Base-Backbone interact. energy: 1.699 local terms energy: -360.670445 where: bonds (distance) C4'-P energy: -75.388 bonds (distance) P-C4' energy: -70.534 flat angles C4'-P-C4' energy: -77.274 flat angles P-C4'-P energy: -49.690 tors. eta vs tors. theta energy: -87.785 Dist. restrs. and SS energy: 12.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1152.223216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.223216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.122402 (E_RNA) where: Base-Base interactions energy: -851.642 where: short stacking energy: -331.873 Base-Backbone interact. energy: -3.590 local terms energy: -302.890543 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -62.378 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -81.961 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -964.643837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.643837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.814742 (E_RNA) where: Base-Base interactions energy: -701.546 where: short stacking energy: -256.535 Base-Backbone interact. energy: -2.099 local terms energy: -274.170192 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -68.460 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 13.171 (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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1472.823338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.823338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.997755 (E_RNA) where: Base-Base interactions energy: -1030.611 where: short stacking energy: -426.490 Base-Backbone interact. energy: -3.058 local terms energy: -443.328559 where: bonds (distance) C4'-P energy: -78.270 bonds (distance) P-C4' energy: -82.954 flat angles C4'-P-C4' energy: -90.651 flat angles P-C4'-P energy: -61.701 tors. eta vs tors. theta energy: -129.753 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1455.188120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.188120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.957486 (E_RNA) where: Base-Base interactions energy: -1042.074 where: short stacking energy: -439.513 Base-Backbone interact. energy: 7.037 local terms energy: -421.920553 where: bonds (distance) C4'-P energy: -64.974 bonds (distance) P-C4' energy: -71.525 flat angles C4'-P-C4' energy: -89.837 flat angles P-C4'-P energy: -64.085 tors. eta vs tors. theta energy: -131.499 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1415.119047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.119047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.023143 (E_RNA) where: Base-Base interactions energy: -989.742 where: short stacking energy: -416.988 Base-Backbone interact. energy: -2.545 local terms energy: -425.735938 where: bonds (distance) C4'-P energy: -65.903 bonds (distance) P-C4' energy: -76.533 flat angles C4'-P-C4' energy: -93.374 flat angles P-C4'-P energy: -69.176 tors. eta vs tors. theta energy: -120.750 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1377.097557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.097557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.687763 (E_RNA) where: Base-Base interactions energy: -982.884 where: short stacking energy: -404.598 Base-Backbone interact. energy: -2.166 local terms energy: -394.637546 where: bonds (distance) C4'-P energy: -71.750 bonds (distance) P-C4' energy: -67.311 flat angles C4'-P-C4' energy: -88.609 flat angles P-C4'-P energy: -48.345 tors. eta vs tors. theta energy: -118.623 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1345.133633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.133633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.553750 (E_RNA) where: Base-Base interactions energy: -958.715 where: short stacking energy: -378.970 Base-Backbone interact. energy: -2.345 local terms energy: -386.493535 where: bonds (distance) C4'-P energy: -69.727 bonds (distance) P-C4' energy: -74.627 flat angles C4'-P-C4' energy: -82.431 flat angles P-C4'-P energy: -49.291 tors. eta vs tors. theta energy: -110.417 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1266.471627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.471627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.957898 (E_RNA) where: Base-Base interactions energy: -903.389 where: short stacking energy: -352.162 Base-Backbone interact. energy: -0.067 local terms energy: -375.501767 where: bonds (distance) C4'-P energy: -76.946 bonds (distance) P-C4' energy: -69.758 flat angles C4'-P-C4' energy: -73.850 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -109.123 Dist. restrs. and SS energy: 12.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1235.932700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.932700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.433391 (E_RNA) where: Base-Base interactions energy: -877.262 where: short stacking energy: -359.004 Base-Backbone interact. energy: 1.606 local terms energy: -368.777555 where: bonds (distance) C4'-P energy: -63.670 bonds (distance) P-C4' energy: -74.432 flat angles C4'-P-C4' energy: -76.920 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -105.111 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1208.596673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.596673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.020279 (E_RNA) where: Base-Base interactions energy: -859.654 where: short stacking energy: -341.791 Base-Backbone interact. energy: -0.585 local terms energy: -352.780907 where: bonds (distance) C4'-P energy: -69.806 bonds (distance) P-C4' energy: -62.682 flat angles C4'-P-C4' energy: -82.461 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -97.799 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: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1159.841856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.841856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.183682 (E_RNA) where: Base-Base interactions energy: -837.917 where: short stacking energy: -324.074 Base-Backbone interact. energy: -1.298 local terms energy: -331.969251 where: bonds (distance) C4'-P energy: -71.913 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -91.396 Dist. restrs. and SS energy: 11.342 (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: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -973.772475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.772475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.126822 (E_RNA) where: Base-Base interactions energy: -691.852 where: short stacking energy: -274.530 Base-Backbone interact. energy: 1.167 local terms energy: -298.441774 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -74.966 Dist. restrs. and SS energy: 15.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1486.242993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.242993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.602613 (E_RNA) where: Base-Base interactions energy: -1044.827 where: short stacking energy: -434.691 Base-Backbone interact. energy: 2.667 local terms energy: -448.442906 where: bonds (distance) C4'-P energy: -81.476 bonds (distance) P-C4' energy: -78.874 flat angles C4'-P-C4' energy: -94.088 flat angles P-C4'-P energy: -67.105 tors. eta vs tors. theta energy: -126.900 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1468.679323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.679323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.539466 (E_RNA) where: Base-Base interactions energy: -1067.260 where: short stacking energy: -435.757 Base-Backbone interact. energy: 5.018 local terms energy: -407.297825 where: bonds (distance) C4'-P energy: -60.209 bonds (distance) P-C4' energy: -74.360 flat angles C4'-P-C4' energy: -85.181 flat angles P-C4'-P energy: -58.165 tors. eta vs tors. theta energy: -129.383 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1401.293596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.293596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.513228 (E_RNA) where: Base-Base interactions energy: -998.725 where: short stacking energy: -401.187 Base-Backbone interact. energy: -1.666 local terms energy: -404.122753 where: bonds (distance) C4'-P energy: -79.695 bonds (distance) P-C4' energy: -75.966 flat angles C4'-P-C4' energy: -77.350 flat angles P-C4'-P energy: -59.143 tors. eta vs tors. theta energy: -111.969 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1351.628155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.628155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.659499 (E_RNA) where: Base-Base interactions energy: -945.250 where: short stacking energy: -395.452 Base-Backbone interact. energy: 0.373 local terms energy: -408.782443 where: bonds (distance) C4'-P energy: -73.983 bonds (distance) P-C4' energy: -77.167 flat angles C4'-P-C4' energy: -85.694 flat angles P-C4'-P energy: -55.381 tors. eta vs tors. theta energy: -116.557 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1322.962057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.962057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.233462 (E_RNA) where: Base-Base interactions energy: -930.246 where: short stacking energy: -360.901 Base-Backbone interact. energy: -1.086 local terms energy: -393.901172 where: bonds (distance) C4'-P energy: -78.311 bonds (distance) P-C4' energy: -71.923 flat angles C4'-P-C4' energy: -83.683 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -108.271 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1273.923933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.923933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.916978 (E_RNA) where: Base-Base interactions energy: -889.278 where: short stacking energy: -354.916 Base-Backbone interact. energy: -1.239 local terms energy: -385.399678 where: bonds (distance) C4'-P energy: -71.631 bonds (distance) P-C4' energy: -87.350 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -103.508 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1246.736450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.736450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.214276 (E_RNA) where: Base-Base interactions energy: -907.963 where: short stacking energy: -367.806 Base-Backbone interact. energy: -1.421 local terms energy: -354.829308 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -75.931 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -101.102 Dist. restrs. and SS energy: 17.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1248.392110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.392110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.639703 (E_RNA) where: Base-Base interactions energy: -883.276 where: short stacking energy: -359.353 Base-Backbone interact. energy: -3.879 local terms energy: -367.483904 where: bonds (distance) C4'-P energy: -63.093 bonds (distance) P-C4' energy: -75.199 flat angles C4'-P-C4' energy: -73.630 flat angles P-C4'-P energy: -53.999 tors. eta vs tors. theta energy: -101.564 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: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1134.750506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.750506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.716236 (E_RNA) where: Base-Base interactions energy: -831.950 where: short stacking energy: -337.869 Base-Backbone interact. energy: -2.328 local terms energy: -307.438447 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -67.293 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -90.037 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -983.759834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.759834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.583824 (E_RNA) where: Base-Base interactions energy: -734.131 where: short stacking energy: -280.664 Base-Backbone interact. energy: 1.480 local terms energy: -271.932773 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -69.062 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: 20.824 (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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1484.733798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.733798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.474505 (E_RNA) where: Base-Base interactions energy: -1042.601 where: short stacking energy: -438.325 Base-Backbone interact. energy: -1.491 local terms energy: -445.383263 where: bonds (distance) C4'-P energy: -77.765 bonds (distance) P-C4' energy: -73.622 flat angles C4'-P-C4' energy: -93.352 flat angles P-C4'-P energy: -71.583 tors. eta vs tors. theta energy: -129.061 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1460.334218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.334218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.898434 (E_RNA) where: Base-Base interactions energy: -1029.767 where: short stacking energy: -429.469 Base-Backbone interact. energy: 3.206 local terms energy: -435.338329 where: bonds (distance) C4'-P energy: -75.870 bonds (distance) P-C4' energy: -87.466 flat angles C4'-P-C4' energy: -88.068 flat angles P-C4'-P energy: -62.698 tors. eta vs tors. theta energy: -121.235 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1409.445863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.445863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.954818 (E_RNA) where: Base-Base interactions energy: -994.063 where: short stacking energy: -410.427 Base-Backbone interact. energy: -2.487 local terms energy: -414.404973 where: bonds (distance) C4'-P energy: -77.072 bonds (distance) P-C4' energy: -80.606 flat angles C4'-P-C4' energy: -83.282 flat angles P-C4'-P energy: -64.747 tors. eta vs tors. theta energy: -108.697 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1329.897538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.897538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.459386 (E_RNA) where: Base-Base interactions energy: -949.743 where: short stacking energy: -398.299 Base-Backbone interact. energy: -1.313 local terms energy: -381.402797 where: bonds (distance) C4'-P energy: -70.878 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -81.898 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -108.177 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: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1331.131052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.131052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.299850 (E_RNA) where: Base-Base interactions energy: -960.463 where: short stacking energy: -383.700 Base-Backbone interact. energy: 0.138 local terms energy: -372.975301 where: bonds (distance) C4'-P energy: -77.016 bonds (distance) P-C4' energy: -70.735 flat angles C4'-P-C4' energy: -70.845 flat angles P-C4'-P energy: -46.904 tors. eta vs tors. theta energy: -107.475 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1267.336046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.336046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.135766 (E_RNA) where: Base-Base interactions energy: -926.633 where: short stacking energy: -369.717 Base-Backbone interact. energy: 4.466 local terms energy: -345.968974 where: bonds (distance) C4'-P energy: -59.051 bonds (distance) P-C4' energy: -74.263 flat angles C4'-P-C4' energy: -78.132 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -92.138 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1271.849123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.849123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.478837 (E_RNA) where: Base-Base interactions energy: -904.047 where: short stacking energy: -377.280 Base-Backbone interact. energy: -4.240 local terms energy: -369.192328 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -70.601 flat angles C4'-P-C4' energy: -83.492 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -111.238 Dist. restrs. and SS energy: 5.630 (S_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: 172 Temperature: 1.250000 Total energy: -1244.165022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.165022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.654922 (E_RNA) where: Base-Base interactions energy: -896.769 where: short stacking energy: -356.324 Base-Backbone interact. energy: 3.069 local terms energy: -360.955018 where: bonds (distance) C4'-P energy: -72.602 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -105.940 Dist. restrs. and SS energy: 10.490 (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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1138.828529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.828529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.794360 (E_RNA) where: Base-Base interactions energy: -814.275 where: short stacking energy: -321.612 Base-Backbone interact. energy: -1.013 local terms energy: -329.506635 where: bonds (distance) C4'-P energy: -63.371 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -78.360 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -88.109 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1004.754507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.754507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.408910 (E_RNA) where: Base-Base interactions energy: -714.879 where: short stacking energy: -287.536 Base-Backbone interact. energy: 5.735 local terms energy: -319.264077 where: bonds (distance) C4'-P energy: -63.329 bonds (distance) P-C4' energy: -68.904 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -73.089 Dist. restrs. and SS energy: 23.654 (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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1495.216865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.216865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.003970 (E_RNA) where: Base-Base interactions energy: -1064.002 where: short stacking energy: -440.350 Base-Backbone interact. energy: -0.187 local terms energy: -434.814505 where: bonds (distance) C4'-P energy: -80.661 bonds (distance) P-C4' energy: -75.678 flat angles C4'-P-C4' energy: -88.975 flat angles P-C4'-P energy: -64.798 tors. eta vs tors. theta energy: -124.703 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: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1464.588570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.588570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.245377 (E_RNA) where: Base-Base interactions energy: -1036.137 where: short stacking energy: -435.356 Base-Backbone interact. energy: -2.155 local terms energy: -426.953812 where: bonds (distance) C4'-P energy: -78.521 bonds (distance) P-C4' energy: -82.775 flat angles C4'-P-C4' energy: -86.921 flat angles P-C4'-P energy: -53.181 tors. eta vs tors. theta energy: -125.556 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1410.540419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.540419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.087884 (E_RNA) where: Base-Base interactions energy: -991.090 where: short stacking energy: -412.778 Base-Backbone interact. energy: -1.722 local terms energy: -419.275204 where: bonds (distance) C4'-P energy: -73.567 bonds (distance) P-C4' energy: -79.813 flat angles C4'-P-C4' energy: -89.840 flat angles P-C4'-P energy: -59.160 tors. eta vs tors. theta energy: -116.895 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: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1384.358173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.358173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.739595 (E_RNA) where: Base-Base interactions energy: -976.980 where: short stacking energy: -397.070 Base-Backbone interact. energy: -0.834 local terms energy: -408.925619 where: bonds (distance) C4'-P energy: -73.500 bonds (distance) P-C4' energy: -79.358 flat angles C4'-P-C4' energy: -82.249 flat angles P-C4'-P energy: -58.504 tors. eta vs tors. theta energy: -115.316 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1339.946945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.946945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.605846 (E_RNA) where: Base-Base interactions energy: -942.404 where: short stacking energy: -382.272 Base-Backbone interact. energy: -1.737 local terms energy: -397.464933 where: bonds (distance) C4'-P energy: -71.040 bonds (distance) P-C4' energy: -71.043 flat angles C4'-P-C4' energy: -85.278 flat angles P-C4'-P energy: -61.523 tors. eta vs tors. theta energy: -108.582 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1291.019490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.019490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.905548 (E_RNA) where: Base-Base interactions energy: -926.561 where: short stacking energy: -371.867 Base-Backbone interact. energy: 0.493 local terms energy: -367.836950 where: bonds (distance) C4'-P energy: -70.102 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -64.498 tors. eta vs tors. theta energy: -103.800 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1248.941105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.941105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.716597 (E_RNA) where: Base-Base interactions energy: -900.781 where: short stacking energy: -355.929 Base-Backbone interact. energy: -0.501 local terms energy: -351.434781 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -67.061 flat angles C4'-P-C4' energy: -73.187 flat angles P-C4'-P energy: -56.633 tors. eta vs tors. theta energy: -101.516 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1261.131009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.131009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.976102 (E_RNA) where: Base-Base interactions energy: -929.721 where: short stacking energy: -373.018 Base-Backbone interact. energy: -0.559 local terms energy: -347.695785 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -74.425 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -55.925 tors. eta vs tors. theta energy: -98.549 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1139.955298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.955298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.490790 (E_RNA) where: Base-Base interactions energy: -816.158 where: short stacking energy: -318.880 Base-Backbone interact. energy: -1.710 local terms energy: -332.622405 where: bonds (distance) C4'-P energy: -66.072 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -77.562 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -80.895 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1054.044923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.044923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.418865 (E_RNA) where: Base-Base interactions energy: -741.883 where: short stacking energy: -290.948 Base-Backbone interact. energy: -1.852 local terms energy: -318.683797 where: bonds (distance) C4'-P energy: -66.430 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -77.891 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1490.517277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.517277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.913318 (E_RNA) where: Base-Base interactions energy: -1044.486 where: short stacking energy: -418.972 Base-Backbone interact. energy: -0.186 local terms energy: -451.241632 where: bonds (distance) C4'-P energy: -81.482 bonds (distance) P-C4' energy: -89.983 flat angles C4'-P-C4' energy: -88.348 flat angles P-C4'-P energy: -64.144 tors. eta vs tors. theta energy: -127.285 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: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1474.443785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.443785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.306204 (E_RNA) where: Base-Base interactions energy: -1034.212 where: short stacking energy: -422.975 Base-Backbone interact. energy: -2.794 local terms energy: -438.300610 where: bonds (distance) C4'-P energy: -72.502 bonds (distance) P-C4' energy: -77.713 flat angles C4'-P-C4' energy: -91.819 flat angles P-C4'-P energy: -68.419 tors. eta vs tors. theta energy: -127.848 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1395.841175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.841175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.693746 (E_RNA) where: Base-Base interactions energy: -985.357 where: short stacking energy: -406.770 Base-Backbone interact. energy: 0.230 local terms energy: -414.566926 where: bonds (distance) C4'-P energy: -74.846 bonds (distance) P-C4' energy: -72.655 flat angles C4'-P-C4' energy: -89.400 flat angles P-C4'-P energy: -58.793 tors. eta vs tors. theta energy: -118.873 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1364.575117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.575117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.584722 (E_RNA) where: Base-Base interactions energy: -953.770 where: short stacking energy: -398.122 Base-Backbone interact. energy: -0.650 local terms energy: -413.164688 where: bonds (distance) C4'-P energy: -77.977 bonds (distance) P-C4' energy: -68.607 flat angles C4'-P-C4' energy: -89.381 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -119.675 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: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1342.572410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.572410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.216513 (E_RNA) where: Base-Base interactions energy: -957.625 where: short stacking energy: -379.981 Base-Backbone interact. energy: -0.913 local terms energy: -385.678658 where: bonds (distance) C4'-P energy: -74.806 bonds (distance) P-C4' energy: -76.611 flat angles C4'-P-C4' energy: -78.281 flat angles P-C4'-P energy: -50.740 tors. eta vs tors. theta energy: -105.241 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1277.171032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.171032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.014569 (E_RNA) where: Base-Base interactions energy: -929.939 where: short stacking energy: -371.667 Base-Backbone interact. energy: 12.872 local terms energy: -362.947973 where: bonds (distance) C4'-P energy: -68.886 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -77.493 flat angles P-C4'-P energy: -52.634 tors. eta vs tors. theta energy: -95.287 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1254.213103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.213103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.681405 (E_RNA) where: Base-Base interactions energy: -918.978 where: short stacking energy: -355.932 Base-Backbone interact. energy: 3.460 local terms energy: -351.163068 where: bonds (distance) C4'-P energy: -60.783 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -79.917 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -102.279 Dist. restrs. and SS energy: 12.468 (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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1217.656397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.656397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.977188 (E_RNA) where: Base-Base interactions energy: -881.868 where: short stacking energy: -350.197 Base-Backbone interact. energy: -3.251 local terms energy: -336.858140 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -63.784 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -55.880 tors. eta vs tors. theta energy: -96.551 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: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1115.372435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.372435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.823046 (E_RNA) where: Base-Base interactions energy: -781.969 where: short stacking energy: -302.542 Base-Backbone interact. energy: -0.879 local terms energy: -340.974621 where: bonds (distance) C4'-P energy: -78.906 bonds (distance) P-C4' energy: -69.273 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -83.345 Dist. restrs. and SS energy: 8.451 (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: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1046.719705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.719705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.863522 (E_RNA) where: Base-Base interactions energy: -732.656 where: short stacking energy: -291.094 Base-Backbone interact. energy: 5.430 local terms energy: -328.637209 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -76.725 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -73.407 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1479.511879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.511879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.304013 (E_RNA) where: Base-Base interactions energy: -1040.915 where: short stacking energy: -456.315 Base-Backbone interact. energy: -1.862 local terms energy: -440.526438 where: bonds (distance) C4'-P energy: -77.697 bonds (distance) P-C4' energy: -79.081 flat angles C4'-P-C4' energy: -85.468 flat angles P-C4'-P energy: -65.889 tors. eta vs tors. theta energy: -132.392 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1481.256125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.256125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.550003 (E_RNA) where: Base-Base interactions energy: -1032.706 where: short stacking energy: -428.504 Base-Backbone interact. energy: -0.560 local terms energy: -449.283771 where: bonds (distance) C4'-P energy: -79.607 bonds (distance) P-C4' energy: -83.047 flat angles C4'-P-C4' energy: -92.194 flat angles P-C4'-P energy: -69.057 tors. eta vs tors. theta energy: -125.379 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1386.981086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.981086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.129668 (E_RNA) where: Base-Base interactions energy: -975.959 where: short stacking energy: -408.749 Base-Backbone interact. energy: -0.992 local terms energy: -412.178264 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -80.412 flat angles C4'-P-C4' energy: -83.703 flat angles P-C4'-P energy: -59.495 tors. eta vs tors. theta energy: -113.989 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: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1361.303923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.303923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.026332 (E_RNA) where: Base-Base interactions energy: -972.411 where: short stacking energy: -386.090 Base-Backbone interact. energy: -0.090 local terms energy: -390.525389 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -64.126 flat angles C4'-P-C4' energy: -83.569 flat angles P-C4'-P energy: -60.255 tors. eta vs tors. theta energy: -114.483 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1365.276206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.276206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.869256 (E_RNA) where: Base-Base interactions energy: -954.600 where: short stacking energy: -393.366 Base-Backbone interact. energy: -1.575 local terms energy: -411.694509 where: bonds (distance) C4'-P energy: -64.352 bonds (distance) P-C4' energy: -75.665 flat angles C4'-P-C4' energy: -87.092 flat angles P-C4'-P energy: -64.366 tors. eta vs tors. theta energy: -120.220 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1285.362600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.362600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.132184 (E_RNA) where: Base-Base interactions energy: -929.358 where: short stacking energy: -369.884 Base-Backbone interact. energy: -0.159 local terms energy: -357.615383 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -74.870 flat angles C4'-P-C4' energy: -69.155 flat angles P-C4'-P energy: -65.369 tors. eta vs tors. theta energy: -98.349 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1259.631831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.631831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.304331 (E_RNA) where: Base-Base interactions energy: -908.210 where: short stacking energy: -355.481 Base-Backbone interact. energy: 1.606 local terms energy: -371.701084 where: bonds (distance) C4'-P energy: -66.408 bonds (distance) P-C4' energy: -75.445 flat angles C4'-P-C4' energy: -72.075 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -104.040 Dist. restrs. and SS energy: 18.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1180.134164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.134164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.230450 (E_RNA) where: Base-Base interactions energy: -854.721 where: short stacking energy: -345.300 Base-Backbone interact. energy: 8.086 local terms energy: -337.595938 where: bonds (distance) C4'-P energy: -55.595 bonds (distance) P-C4' energy: -79.110 flat angles C4'-P-C4' energy: -77.114 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -88.785 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1127.290512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.290512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.293749 (E_RNA) where: Base-Base interactions energy: -800.195 where: short stacking energy: -308.044 Base-Backbone interact. energy: -1.900 local terms energy: -334.198510 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -78.780 flat angles C4'-P-C4' energy: -71.212 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -82.660 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1027.185066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.185066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.181319 (E_RNA) where: Base-Base interactions energy: -750.803 where: short stacking energy: -274.394 Base-Backbone interact. energy: -2.065 local terms energy: -287.312926 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -60.691 flat angles C4'-P-C4' energy: -65.186 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: 12.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1473.188308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.188308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.510118 (E_RNA) where: Base-Base interactions energy: -1068.278 where: short stacking energy: -438.761 Base-Backbone interact. energy: -1.506 local terms energy: -407.725238 where: bonds (distance) C4'-P energy: -61.967 bonds (distance) P-C4' energy: -80.226 flat angles C4'-P-C4' energy: -87.134 flat angles P-C4'-P energy: -57.652 tors. eta vs tors. theta energy: -120.747 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: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1472.938749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.938749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.768401 (E_RNA) where: Base-Base interactions energy: -1056.779 where: short stacking energy: -448.769 Base-Backbone interact. energy: 4.794 local terms energy: -421.783128 where: bonds (distance) C4'-P energy: -68.773 bonds (distance) P-C4' energy: -73.386 flat angles C4'-P-C4' energy: -90.413 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -129.293 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1393.846331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.846331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.770224 (E_RNA) where: Base-Base interactions energy: -984.085 where: short stacking energy: -419.087 Base-Backbone interact. energy: 3.270 local terms energy: -414.954830 where: bonds (distance) C4'-P energy: -77.699 bonds (distance) P-C4' energy: -72.709 flat angles C4'-P-C4' energy: -75.587 flat angles P-C4'-P energy: -64.762 tors. eta vs tors. theta energy: -124.198 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1363.534521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.534521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.374590 (E_RNA) where: Base-Base interactions energy: -991.802 where: short stacking energy: -417.331 Base-Backbone interact. energy: 7.283 local terms energy: -383.855317 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -73.070 flat angles C4'-P-C4' energy: -82.346 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -120.532 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: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1313.150232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.150232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.722544 (E_RNA) where: Base-Base interactions energy: -938.682 where: short stacking energy: -370.485 Base-Backbone interact. energy: -0.315 local terms energy: -380.725478 where: bonds (distance) C4'-P energy: -68.439 bonds (distance) P-C4' energy: -68.126 flat angles C4'-P-C4' energy: -87.578 flat angles P-C4'-P energy: -54.656 tors. eta vs tors. theta energy: -101.926 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1337.640971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.640971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.071748 (E_RNA) where: Base-Base interactions energy: -950.477 where: short stacking energy: -394.044 Base-Backbone interact. energy: -1.161 local terms energy: -388.434009 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -80.244 flat angles P-C4'-P energy: -63.565 tors. eta vs tors. theta energy: -114.072 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: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1248.476767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.476767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.313073 (E_RNA) where: Base-Base interactions energy: -901.936 where: short stacking energy: -353.787 Base-Backbone interact. energy: -0.844 local terms energy: -361.532859 where: bonds (distance) C4'-P energy: -66.489 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -71.785 flat angles P-C4'-P energy: -57.563 tors. eta vs tors. theta energy: -108.404 Dist. restrs. and SS energy: 15.836 (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: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1226.911741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.911741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.078470 (E_RNA) where: Base-Base interactions energy: -873.369 where: short stacking energy: -357.454 Base-Backbone interact. energy: 0.063 local terms energy: -359.772532 where: bonds (distance) C4'-P energy: -60.352 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -85.263 flat angles P-C4'-P energy: -55.016 tors. eta vs tors. theta energy: -94.141 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: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1124.139021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.139021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.632478 (E_RNA) where: Base-Base interactions energy: -800.079 where: short stacking energy: -316.220 Base-Backbone interact. energy: -4.913 local terms energy: -325.640718 where: bonds (distance) C4'-P energy: -64.289 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -68.361 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -88.329 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1082.233226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.233226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.049843 (E_RNA) where: Base-Base interactions energy: -762.560 where: short stacking energy: -302.429 Base-Backbone interact. energy: -0.846 local terms energy: -329.643233 where: bonds (distance) C4'-P energy: -59.203 bonds (distance) P-C4' energy: -62.455 flat angles C4'-P-C4' energy: -77.080 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -91.380 Dist. restrs. and SS energy: 10.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1456.954046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.954046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.243698 (E_RNA) where: Base-Base interactions energy: -1036.673 where: short stacking energy: -435.584 Base-Backbone interact. energy: -1.326 local terms energy: -420.244118 where: bonds (distance) C4'-P energy: -68.498 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -97.508 flat angles P-C4'-P energy: -60.943 tors. eta vs tors. theta energy: -123.460 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1467.891388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.891388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.425912 (E_RNA) where: Base-Base interactions energy: -1025.173 where: short stacking energy: -441.050 Base-Backbone interact. energy: -1.082 local terms energy: -444.170743 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -85.154 flat angles C4'-P-C4' energy: -94.181 flat angles P-C4'-P energy: -64.764 tors. eta vs tors. theta energy: -132.066 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1387.391874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.391874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.142882 (E_RNA) where: Base-Base interactions energy: -988.985 where: short stacking energy: -410.742 Base-Backbone interact. energy: 3.083 local terms energy: -403.241238 where: bonds (distance) C4'-P energy: -62.972 bonds (distance) P-C4' energy: -78.198 flat angles C4'-P-C4' energy: -83.202 flat angles P-C4'-P energy: -53.941 tors. eta vs tors. theta energy: -124.929 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1368.741000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.741000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.047314 (E_RNA) where: Base-Base interactions energy: -975.262 where: short stacking energy: -407.909 Base-Backbone interact. energy: 0.817 local terms energy: -397.602477 where: bonds (distance) C4'-P energy: -65.031 bonds (distance) P-C4' energy: -74.804 flat angles C4'-P-C4' energy: -86.933 flat angles P-C4'-P energy: -55.493 tors. eta vs tors. theta energy: -115.341 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1299.788764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.788764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.963297 (E_RNA) where: Base-Base interactions energy: -936.646 where: short stacking energy: -379.549 Base-Backbone interact. energy: 5.119 local terms energy: -372.436926 where: bonds (distance) C4'-P energy: -73.574 bonds (distance) P-C4' energy: -63.429 flat angles C4'-P-C4' energy: -80.552 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -104.530 Dist. restrs. and SS energy: 4.175 (S_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: 177 Temperature: 1.150000 Total energy: -1306.760521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.760521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.079999 (E_RNA) where: Base-Base interactions energy: -941.688 where: short stacking energy: -389.138 Base-Backbone interact. energy: -0.861 local terms energy: -369.530608 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -68.543 flat angles C4'-P-C4' energy: -80.188 flat angles P-C4'-P energy: -54.350 tors. eta vs tors. theta energy: -114.489 Dist. restrs. and SS energy: 5.319 (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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1226.066462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.066462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.845196 (E_RNA) where: Base-Base interactions energy: -885.225 where: short stacking energy: -350.227 Base-Backbone interact. energy: 4.674 local terms energy: -348.294202 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -74.412 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -101.264 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: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1190.993666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.993666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.468926 (E_RNA) where: Base-Base interactions energy: -857.052 where: short stacking energy: -344.099 Base-Backbone interact. energy: -1.832 local terms energy: -340.585259 where: bonds (distance) C4'-P energy: -62.672 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -66.704 flat angles P-C4'-P energy: -47.615 tors. eta vs tors. theta energy: -96.570 Dist. restrs. and SS energy: 8.475 (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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1145.476516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.476516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.614423 (E_RNA) where: Base-Base interactions energy: -829.499 where: short stacking energy: -326.229 Base-Backbone interact. energy: -1.783 local terms energy: -328.332772 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -63.828 flat angles C4'-P-C4' energy: -77.712 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -88.217 Dist. restrs. and SS energy: 14.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1030.118564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.118564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.761397 (E_RNA) where: Base-Base interactions energy: -742.233 where: short stacking energy: -281.661 Base-Backbone interact. energy: -5.042 local terms energy: -294.486885 where: bonds (distance) C4'-P energy: -73.199 bonds (distance) P-C4' energy: -62.731 flat angles C4'-P-C4' energy: -70.293 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 11.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1473.609424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.609424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.959671 (E_RNA) where: Base-Base interactions energy: -1018.977 where: short stacking energy: -433.371 Base-Backbone interact. energy: -3.026 local terms energy: -452.956834 where: bonds (distance) C4'-P energy: -86.323 bonds (distance) P-C4' energy: -78.993 flat angles C4'-P-C4' energy: -94.767 flat angles P-C4'-P energy: -65.466 tors. eta vs tors. theta energy: -127.408 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1488.570453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.570453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.232008 (E_RNA) where: Base-Base interactions energy: -1057.275 where: short stacking energy: -447.003 Base-Backbone interact. energy: -1.173 local terms energy: -431.784015 where: bonds (distance) C4'-P energy: -69.333 bonds (distance) P-C4' energy: -64.712 flat angles C4'-P-C4' energy: -97.270 flat angles P-C4'-P energy: -70.507 tors. eta vs tors. theta energy: -129.963 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1383.604902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.604902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.140817 (E_RNA) where: Base-Base interactions energy: -997.620 where: short stacking energy: -398.118 Base-Backbone interact. energy: -0.860 local terms energy: -387.660258 where: bonds (distance) C4'-P energy: -79.515 bonds (distance) P-C4' energy: -68.044 flat angles C4'-P-C4' energy: -76.299 flat angles P-C4'-P energy: -56.315 tors. eta vs tors. theta energy: -107.488 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1374.580310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.580310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.247390 (E_RNA) where: Base-Base interactions energy: -987.226 where: short stacking energy: -399.399 Base-Backbone interact. energy: 2.508 local terms energy: -392.529258 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -70.512 flat angles C4'-P-C4' energy: -85.645 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -117.712 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1320.451453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.451453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.985817 (E_RNA) where: Base-Base interactions energy: -937.344 where: short stacking energy: -349.162 Base-Backbone interact. energy: -3.484 local terms energy: -382.157630 where: bonds (distance) C4'-P energy: -69.169 bonds (distance) P-C4' energy: -67.470 flat angles C4'-P-C4' energy: -86.378 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -104.750 Dist. restrs. and SS energy: 2.534 (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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1297.324008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.324008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.386139 (E_RNA) where: Base-Base interactions energy: -925.220 where: short stacking energy: -380.945 Base-Backbone interact. energy: 4.088 local terms energy: -381.253800 where: bonds (distance) C4'-P energy: -62.353 bonds (distance) P-C4' energy: -71.564 flat angles C4'-P-C4' energy: -77.508 flat angles P-C4'-P energy: -59.591 tors. eta vs tors. theta energy: -110.238 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1249.896485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.896485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.311076 (E_RNA) where: Base-Base interactions energy: -891.875 where: short stacking energy: -349.678 Base-Backbone interact. energy: -1.530 local terms energy: -360.905569 where: bonds (distance) C4'-P energy: -63.181 bonds (distance) P-C4' energy: -67.475 flat angles C4'-P-C4' energy: -71.462 flat angles P-C4'-P energy: -57.782 tors. eta vs tors. theta energy: -101.006 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1214.324961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.324961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.342185 (E_RNA) where: Base-Base interactions energy: -862.657 where: short stacking energy: -329.085 Base-Backbone interact. energy: -2.307 local terms energy: -353.377738 where: bonds (distance) C4'-P energy: -64.324 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -79.047 flat angles P-C4'-P energy: -47.125 tors. eta vs tors. theta energy: -97.259 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1147.886412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.886412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.976117 (E_RNA) where: Base-Base interactions energy: -823.476 where: short stacking energy: -337.526 Base-Backbone interact. energy: 0.837 local terms energy: -333.337740 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -59.644 flat angles C4'-P-C4' energy: -79.637 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -91.450 Dist. restrs. and SS energy: 8.090 (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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1046.232590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.232590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.507583 (E_RNA) where: Base-Base interactions energy: -756.850 where: short stacking energy: -307.202 Base-Backbone interact. energy: -1.626 local terms energy: -299.031292 where: bonds (distance) C4'-P energy: -63.797 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -78.310 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -76.732 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1470.741950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.741950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.137866 (E_RNA) where: Base-Base interactions energy: -1022.336 where: short stacking energy: -436.217 Base-Backbone interact. energy: -2.702 local terms energy: -446.099867 where: bonds (distance) C4'-P energy: -79.026 bonds (distance) P-C4' energy: -79.011 flat angles C4'-P-C4' energy: -93.493 flat angles P-C4'-P energy: -63.540 tors. eta vs tors. theta energy: -131.030 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1453.573947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.573947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.081392 (E_RNA) where: Base-Base interactions energy: -1036.901 where: short stacking energy: -417.232 Base-Backbone interact. energy: -2.219 local terms energy: -416.961178 where: bonds (distance) C4'-P energy: -71.584 bonds (distance) P-C4' energy: -83.213 flat angles C4'-P-C4' energy: -85.953 flat angles P-C4'-P energy: -55.858 tors. eta vs tors. theta energy: -120.354 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: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1419.062479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.062479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.545121 (E_RNA) where: Base-Base interactions energy: -995.189 where: short stacking energy: -404.334 Base-Backbone interact. energy: -0.488 local terms energy: -424.868651 where: bonds (distance) C4'-P energy: -86.050 bonds (distance) P-C4' energy: -79.293 flat angles C4'-P-C4' energy: -85.365 flat angles P-C4'-P energy: -58.044 tors. eta vs tors. theta energy: -116.117 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1371.193103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.193103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.999257 (E_RNA) where: Base-Base interactions energy: -989.351 where: short stacking energy: -403.356 Base-Backbone interact. energy: -1.104 local terms energy: -383.544269 where: bonds (distance) C4'-P energy: -65.107 bonds (distance) P-C4' energy: -77.978 flat angles C4'-P-C4' energy: -68.049 flat angles P-C4'-P energy: -58.157 tors. eta vs tors. theta energy: -114.254 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: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1310.739507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.739507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.814891 (E_RNA) where: Base-Base interactions energy: -928.842 where: short stacking energy: -361.768 Base-Backbone interact. energy: -2.932 local terms energy: -384.040250 where: bonds (distance) C4'-P energy: -82.565 bonds (distance) P-C4' energy: -71.741 flat angles C4'-P-C4' energy: -77.859 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -100.850 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1308.963512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.963512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.021101 (E_RNA) where: Base-Base interactions energy: -919.791 where: short stacking energy: -376.704 Base-Backbone interact. energy: -0.588 local terms energy: -390.642790 where: bonds (distance) C4'-P energy: -64.187 bonds (distance) P-C4' energy: -78.551 flat angles C4'-P-C4' energy: -85.876 flat angles P-C4'-P energy: -57.700 tors. eta vs tors. theta energy: -104.329 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: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1229.514717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.514717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.318978 (E_RNA) where: Base-Base interactions energy: -878.380 where: short stacking energy: -332.386 Base-Backbone interact. energy: -1.652 local terms energy: -354.286769 where: bonds (distance) C4'-P energy: -69.242 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -84.484 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -107.223 Dist. restrs. and SS energy: 4.804 (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: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1247.501537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.501537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.169385 (E_RNA) where: Base-Base interactions energy: -886.505 where: short stacking energy: -361.804 Base-Backbone interact. energy: 1.076 local terms energy: -364.740248 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -72.750 flat angles C4'-P-C4' energy: -77.681 flat angles P-C4'-P energy: -52.034 tors. eta vs tors. theta energy: -103.086 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1133.081544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.081544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.370579 (E_RNA) where: Base-Base interactions energy: -831.329 where: short stacking energy: -324.219 Base-Backbone interact. energy: -2.905 local terms energy: -310.135797 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -65.656 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: 11.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1021.841726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.841726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.180533 (E_RNA) where: Base-Base interactions energy: -763.513 where: short stacking energy: -274.913 Base-Backbone interact. energy: 2.997 local terms energy: -269.664219 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -69.769 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1465.378374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.378374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.057557 (E_RNA) where: Base-Base interactions energy: -1026.047 where: short stacking energy: -426.604 Base-Backbone interact. energy: -2.425 local terms energy: -437.585450 where: bonds (distance) C4'-P energy: -74.200 bonds (distance) P-C4' energy: -82.385 flat angles C4'-P-C4' energy: -85.568 flat angles P-C4'-P energy: -65.409 tors. eta vs tors. theta energy: -130.024 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1458.332756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.332756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.829221 (E_RNA) where: Base-Base interactions energy: -1036.269 where: short stacking energy: -439.043 Base-Backbone interact. energy: -1.278 local terms energy: -423.282895 where: bonds (distance) C4'-P energy: -67.009 bonds (distance) P-C4' energy: -79.853 flat angles C4'-P-C4' energy: -84.642 flat angles P-C4'-P energy: -59.695 tors. eta vs tors. theta energy: -132.083 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1410.895644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.895644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.235512 (E_RNA) where: Base-Base interactions energy: -1009.563 where: short stacking energy: -406.387 Base-Backbone interact. energy: -1.911 local terms energy: -401.761961 where: bonds (distance) C4'-P energy: -69.964 bonds (distance) P-C4' energy: -73.011 flat angles C4'-P-C4' energy: -82.869 flat angles P-C4'-P energy: -55.254 tors. eta vs tors. theta energy: -120.664 Dist. restrs. and SS energy: 2.340 (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: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1369.675401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.675401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.673851 (E_RNA) where: Base-Base interactions energy: -984.232 where: short stacking energy: -410.352 Base-Backbone interact. energy: 1.236 local terms energy: -388.677659 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -70.571 flat angles C4'-P-C4' energy: -76.079 flat angles P-C4'-P energy: -62.864 tors. eta vs tors. theta energy: -119.962 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1361.292587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.292587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.240267 (E_RNA) where: Base-Base interactions energy: -962.180 where: short stacking energy: -393.452 Base-Backbone interact. energy: 0.525 local terms energy: -402.585072 where: bonds (distance) C4'-P energy: -69.932 bonds (distance) P-C4' energy: -76.671 flat angles C4'-P-C4' energy: -84.756 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -115.190 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1303.433117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.433117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.205217 (E_RNA) where: Base-Base interactions energy: -934.170 where: short stacking energy: -388.113 Base-Backbone interact. energy: 5.605 local terms energy: -379.640021 where: bonds (distance) C4'-P energy: -71.604 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -74.169 flat angles P-C4'-P energy: -58.407 tors. eta vs tors. theta energy: -112.075 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1228.312425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.312425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.950000 (E_RNA) where: Base-Base interactions energy: -867.762 where: short stacking energy: -351.038 Base-Backbone interact. energy: -1.205 local terms energy: -367.983595 where: bonds (distance) C4'-P energy: -77.649 bonds (distance) P-C4' energy: -68.851 flat angles C4'-P-C4' energy: -81.193 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -92.003 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1219.186740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.186740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.097035 (E_RNA) where: Base-Base interactions energy: -876.951 where: short stacking energy: -355.422 Base-Backbone interact. energy: -0.812 local terms energy: -350.334578 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -91.676 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -104.692 Dist. restrs. and SS energy: 8.910 (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: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1170.012479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.012479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.848664 (E_RNA) where: Base-Base interactions energy: -839.618 where: short stacking energy: -348.836 Base-Backbone interact. energy: 0.984 local terms energy: -339.214804 where: bonds (distance) C4'-P energy: -64.955 bonds (distance) P-C4' energy: -61.437 flat angles C4'-P-C4' energy: -69.690 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -99.335 Dist. restrs. and SS energy: 7.836 (S_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: 180 Temperature: 1.350000 Total energy: -1028.772253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.772253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.490813 (E_RNA) where: Base-Base interactions energy: -730.508 where: short stacking energy: -300.103 Base-Backbone interact. energy: 2.490 local terms energy: -310.472315 where: bonds (distance) C4'-P energy: -75.156 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -66.356 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1473.637623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.637623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.615492 (E_RNA) where: Base-Base interactions energy: -1029.812 where: short stacking energy: -422.795 Base-Backbone interact. energy: -2.893 local terms energy: -441.910508 where: bonds (distance) C4'-P energy: -78.317 bonds (distance) P-C4' energy: -82.676 flat angles C4'-P-C4' energy: -84.869 flat angles P-C4'-P energy: -63.837 tors. eta vs tors. theta energy: -132.212 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1452.589095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.589095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.139576 (E_RNA) where: Base-Base interactions energy: -1023.791 where: short stacking energy: -420.874 Base-Backbone interact. energy: -2.126 local terms energy: -428.222047 where: bonds (distance) C4'-P energy: -78.646 bonds (distance) P-C4' energy: -79.129 flat angles C4'-P-C4' energy: -84.493 flat angles P-C4'-P energy: -62.775 tors. eta vs tors. theta energy: -123.179 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: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1441.067210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.067210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.107805 (E_RNA) where: Base-Base interactions energy: -1024.380 where: short stacking energy: -417.208 Base-Backbone interact. energy: 4.307 local terms energy: -424.035203 where: bonds (distance) C4'-P energy: -69.489 bonds (distance) P-C4' energy: -85.432 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -128.542 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: 181 Temperature: 1.050000 Total energy: -1348.388381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.388381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.583702 (E_RNA) where: Base-Base interactions energy: -964.365 where: short stacking energy: -400.982 Base-Backbone interact. energy: -1.576 local terms energy: -384.642454 where: bonds (distance) C4'-P energy: -60.950 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -86.977 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -116.584 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1331.918969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.918969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.813236 (E_RNA) where: Base-Base interactions energy: -955.753 where: short stacking energy: -392.544 Base-Backbone interact. energy: 1.620 local terms energy: -380.680160 where: bonds (distance) C4'-P energy: -57.991 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -87.704 flat angles P-C4'-P energy: -58.908 tors. eta vs tors. theta energy: -119.117 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1277.398059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.398059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.805692 (E_RNA) where: Base-Base interactions energy: -918.852 where: short stacking energy: -363.207 Base-Backbone interact. energy: -1.133 local terms energy: -362.820946 where: bonds (distance) C4'-P energy: -62.488 bonds (distance) P-C4' energy: -69.981 flat angles C4'-P-C4' energy: -78.568 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -100.667 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1266.534507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.534507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.532884 (E_RNA) where: Base-Base interactions energy: -924.617 where: short stacking energy: -392.994 Base-Backbone interact. energy: 1.890 local terms energy: -350.805898 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -81.017 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -110.116 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1201.395820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.395820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.642491 (E_RNA) where: Base-Base interactions energy: -854.430 where: short stacking energy: -348.896 Base-Backbone interact. energy: 2.134 local terms energy: -359.345838 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -77.963 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -101.456 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1172.248818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.248818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.178969 (E_RNA) where: Base-Base interactions energy: -826.578 where: short stacking energy: -316.612 Base-Backbone interact. energy: 1.471 local terms energy: -353.072599 where: bonds (distance) C4'-P energy: -59.718 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -79.243 flat angles P-C4'-P energy: -56.338 tors. eta vs tors. theta energy: -95.072 Dist. restrs. and SS energy: 5.930 (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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1053.309039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.309039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.801574 (E_RNA) where: Base-Base interactions energy: -755.194 where: short stacking energy: -295.366 Base-Backbone interact. energy: -0.629 local terms energy: -309.978470 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -64.504 flat angles C4'-P-C4' energy: -62.709 flat angles P-C4'-P energy: -53.375 tors. eta vs tors. theta energy: -75.400 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1496.499083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.499083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.237271 (E_RNA) where: Base-Base interactions energy: -1062.239 where: short stacking energy: -436.647 Base-Backbone interact. energy: -2.743 local terms energy: -432.255003 where: bonds (distance) C4'-P energy: -76.438 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -92.842 flat angles P-C4'-P energy: -62.672 tors. eta vs tors. theta energy: -123.418 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1459.518221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.518221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.725691 (E_RNA) where: Base-Base interactions energy: -1042.805 where: short stacking energy: -439.274 Base-Backbone interact. energy: -1.284 local terms energy: -417.636909 where: bonds (distance) C4'-P energy: -71.002 bonds (distance) P-C4' energy: -79.830 flat angles C4'-P-C4' energy: -85.613 flat angles P-C4'-P energy: -54.516 tors. eta vs tors. theta energy: -126.675 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1419.596852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.596852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.437316 (E_RNA) where: Base-Base interactions energy: -999.911 where: short stacking energy: -410.334 Base-Backbone interact. energy: 4.128 local terms energy: -426.654536 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -78.244 flat angles C4'-P-C4' energy: -88.797 flat angles P-C4'-P energy: -59.062 tors. eta vs tors. theta energy: -126.918 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: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1367.225331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.225331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.427248 (E_RNA) where: Base-Base interactions energy: -957.035 where: short stacking energy: -405.205 Base-Backbone interact. energy: -1.815 local terms energy: -411.576901 where: bonds (distance) C4'-P energy: -74.952 bonds (distance) P-C4' energy: -73.362 flat angles C4'-P-C4' energy: -82.651 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -118.250 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1345.349974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.349974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.633473 (E_RNA) where: Base-Base interactions energy: -941.866 where: short stacking energy: -395.988 Base-Backbone interact. energy: -2.174 local terms energy: -404.594148 where: bonds (distance) C4'-P energy: -71.584 bonds (distance) P-C4' energy: -74.809 flat angles C4'-P-C4' energy: -88.792 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -110.734 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1303.709925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.709925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.879754 (E_RNA) where: Base-Base interactions energy: -921.843 where: short stacking energy: -381.184 Base-Backbone interact. energy: -1.280 local terms energy: -386.757604 where: bonds (distance) C4'-P energy: -64.688 bonds (distance) P-C4' energy: -68.673 flat angles C4'-P-C4' energy: -86.963 flat angles P-C4'-P energy: -59.075 tors. eta vs tors. theta energy: -107.359 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1241.606770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.606770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.986230 (E_RNA) where: Base-Base interactions energy: -884.647 where: short stacking energy: -355.193 Base-Backbone interact. energy: 3.958 local terms energy: -368.297522 where: bonds (distance) C4'-P energy: -65.291 bonds (distance) P-C4' energy: -78.501 flat angles C4'-P-C4' energy: -78.796 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -95.917 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1176.091972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.091972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.645719 (E_RNA) where: Base-Base interactions energy: -839.856 where: short stacking energy: -340.903 Base-Backbone interact. energy: -0.870 local terms energy: -349.919032 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -80.410 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: -92.620 Dist. restrs. and SS energy: 14.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1180.116173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.116173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.515408 (E_RNA) where: Base-Base interactions energy: -836.020 where: short stacking energy: -340.228 Base-Backbone interact. energy: -1.860 local terms energy: -350.635292 where: bonds (distance) C4'-P energy: -68.064 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -75.976 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -102.691 Dist. restrs. and SS energy: 8.399 (S_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: 182 Temperature: 1.350000 Total energy: -1029.505755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.505755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.279621 (E_RNA) where: Base-Base interactions energy: -748.294 where: short stacking energy: -283.547 Base-Backbone interact. energy: -2.900 local terms energy: -292.085747 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -71.983 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -68.570 Dist. restrs. and SS energy: 13.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1474.297863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.297863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.066970 (E_RNA) where: Base-Base interactions energy: -1033.515 where: short stacking energy: -437.531 Base-Backbone interact. energy: 0.287 local terms energy: -441.839092 where: bonds (distance) C4'-P energy: -75.511 bonds (distance) P-C4' energy: -82.554 flat angles C4'-P-C4' energy: -90.793 flat angles P-C4'-P energy: -71.452 tors. eta vs tors. theta energy: -121.530 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1453.730573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.730573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.212475 (E_RNA) where: Base-Base interactions energy: -1027.066 where: short stacking energy: -425.507 Base-Backbone interact. energy: -1.188 local terms energy: -426.958739 where: bonds (distance) C4'-P energy: -65.373 bonds (distance) P-C4' energy: -80.276 flat angles C4'-P-C4' energy: -89.212 flat angles P-C4'-P energy: -64.339 tors. eta vs tors. theta energy: -127.759 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: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1418.551423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.551423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.373642 (E_RNA) where: Base-Base interactions energy: -993.915 where: short stacking energy: -407.828 Base-Backbone interact. energy: -0.127 local terms energy: -425.331574 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -93.407 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -124.338 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1373.209747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.209747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.618617 (E_RNA) where: Base-Base interactions energy: -975.278 where: short stacking energy: -399.093 Base-Backbone interact. energy: -1.737 local terms energy: -397.604335 where: bonds (distance) C4'-P energy: -72.148 bonds (distance) P-C4' energy: -73.588 flat angles C4'-P-C4' energy: -83.743 flat angles P-C4'-P energy: -49.852 tors. eta vs tors. theta energy: -118.273 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1347.964348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.964348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.987064 (E_RNA) where: Base-Base interactions energy: -957.009 where: short stacking energy: -403.487 Base-Backbone interact. energy: -0.259 local terms energy: -392.719235 where: bonds (distance) C4'-P energy: -61.515 bonds (distance) P-C4' energy: -78.971 flat angles C4'-P-C4' energy: -85.297 flat angles P-C4'-P energy: -55.210 tors. eta vs tors. theta energy: -111.725 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1302.648792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.648792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.752488 (E_RNA) where: Base-Base interactions energy: -931.555 where: short stacking energy: -370.347 Base-Backbone interact. energy: -0.967 local terms energy: -377.230426 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -79.524 flat angles C4'-P-C4' energy: -84.817 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -108.046 Dist. restrs. and SS energy: 7.104 (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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1252.718858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.718858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.775932 (E_RNA) where: Base-Base interactions energy: -895.391 where: short stacking energy: -358.519 Base-Backbone interact. energy: -1.060 local terms energy: -362.324466 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -65.318 flat angles C4'-P-C4' energy: -76.954 flat angles P-C4'-P energy: -58.914 tors. eta vs tors. theta energy: -101.175 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1198.618298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.618298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.751440 (E_RNA) where: Base-Base interactions energy: -856.398 where: short stacking energy: -364.000 Base-Backbone interact. energy: 7.698 local terms energy: -357.051726 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -105.435 Dist. restrs. and SS energy: 7.133 (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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1144.243458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.243458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.628363 (E_RNA) where: Base-Base interactions energy: -822.729 where: short stacking energy: -311.652 Base-Backbone interact. energy: -1.204 local terms energy: -326.695172 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -75.353 flat angles P-C4'-P energy: -54.465 tors. eta vs tors. theta energy: -82.303 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: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1030.052132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.052132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.270153 (E_RNA) where: Base-Base interactions energy: -728.627 where: short stacking energy: -290.685 Base-Backbone interact. energy: -0.262 local terms energy: -310.381688 where: bonds (distance) C4'-P energy: -66.954 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -75.150 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1478.145204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.145204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.586922 (E_RNA) where: Base-Base interactions energy: -1032.766 where: short stacking energy: -418.854 Base-Backbone interact. energy: -2.614 local terms energy: -444.206953 where: bonds (distance) C4'-P energy: -80.153 bonds (distance) P-C4' energy: -89.765 flat angles C4'-P-C4' energy: -87.339 flat angles P-C4'-P energy: -64.879 tors. eta vs tors. theta energy: -122.070 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1460.453802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.453802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.332850 (E_RNA) where: Base-Base interactions energy: -1025.270 where: short stacking energy: -430.659 Base-Backbone interact. energy: -2.071 local terms energy: -433.991685 where: bonds (distance) C4'-P energy: -68.914 bonds (distance) P-C4' energy: -82.760 flat angles C4'-P-C4' energy: -85.443 flat angles P-C4'-P energy: -68.404 tors. eta vs tors. theta energy: -128.471 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1406.359260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.359260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.641575 (E_RNA) where: Base-Base interactions energy: -994.592 where: short stacking energy: -425.547 Base-Backbone interact. energy: -1.171 local terms energy: -411.878131 where: bonds (distance) C4'-P energy: -73.037 bonds (distance) P-C4' energy: -72.585 flat angles C4'-P-C4' energy: -82.072 flat angles P-C4'-P energy: -57.117 tors. eta vs tors. theta energy: -127.067 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1387.509315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.509315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.675271 (E_RNA) where: Base-Base interactions energy: -975.142 where: short stacking energy: -410.013 Base-Backbone interact. energy: -0.334 local terms energy: -415.199669 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -67.345 flat angles C4'-P-C4' energy: -88.837 flat angles P-C4'-P energy: -61.795 tors. eta vs tors. theta energy: -123.229 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1351.859751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.859751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.733043 (E_RNA) where: Base-Base interactions energy: -960.152 where: short stacking energy: -397.419 Base-Backbone interact. energy: 0.001 local terms energy: -393.582222 where: bonds (distance) C4'-P energy: -75.542 bonds (distance) P-C4' energy: -75.250 flat angles C4'-P-C4' energy: -84.089 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -110.785 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1254.139817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.139817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.202078 (E_RNA) where: Base-Base interactions energy: -875.403 where: short stacking energy: -362.804 Base-Backbone interact. energy: -3.056 local terms energy: -378.743587 where: bonds (distance) C4'-P energy: -74.302 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -62.145 tors. eta vs tors. theta energy: -104.542 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: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1243.965169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.965169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.792334 (E_RNA) where: Base-Base interactions energy: -883.836 where: short stacking energy: -346.255 Base-Backbone interact. energy: -3.216 local terms energy: -373.740506 where: bonds (distance) C4'-P energy: -80.928 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -78.172 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -105.932 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1242.857200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.857200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.622635 (E_RNA) where: Base-Base interactions energy: -885.456 where: short stacking energy: -359.874 Base-Backbone interact. energy: -3.063 local terms energy: -358.103045 where: bonds (distance) C4'-P energy: -63.807 bonds (distance) P-C4' energy: -66.246 flat angles C4'-P-C4' energy: -78.320 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -102.257 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1128.325055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.325055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.525902 (E_RNA) where: Base-Base interactions energy: -803.584 where: short stacking energy: -326.322 Base-Backbone interact. energy: -2.500 local terms energy: -334.441754 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -63.945 flat angles C4'-P-C4' energy: -83.012 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -85.763 Dist. restrs. and SS energy: 12.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1043.289755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.289755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.154372 (E_RNA) where: Base-Base interactions energy: -757.903 where: short stacking energy: -302.572 Base-Backbone interact. energy: 3.083 local terms energy: -298.334061 where: bonds (distance) C4'-P energy: -61.645 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -78.417 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1479.865002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.865002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.046972 (E_RNA) where: Base-Base interactions energy: -1049.869 where: short stacking energy: -425.936 Base-Backbone interact. energy: -1.790 local terms energy: -430.388528 where: bonds (distance) C4'-P energy: -80.761 bonds (distance) P-C4' energy: -76.054 flat angles C4'-P-C4' energy: -91.460 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -121.637 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1462.888513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.888513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.263055 (E_RNA) where: Base-Base interactions energy: -1031.091 where: short stacking energy: -429.450 Base-Backbone interact. energy: -1.449 local terms energy: -431.723014 where: bonds (distance) C4'-P energy: -78.798 bonds (distance) P-C4' energy: -75.683 flat angles C4'-P-C4' energy: -89.596 flat angles P-C4'-P energy: -59.596 tors. eta vs tors. theta energy: -128.050 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1408.171367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.171367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.007857 (E_RNA) where: Base-Base interactions energy: -997.469 where: short stacking energy: -404.152 Base-Backbone interact. energy: -0.059 local terms energy: -412.479804 where: bonds (distance) C4'-P energy: -79.115 bonds (distance) P-C4' energy: -78.891 flat angles C4'-P-C4' energy: -84.230 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -119.525 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1365.558991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.558991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.422292 (E_RNA) where: Base-Base interactions energy: -966.161 where: short stacking energy: -386.617 Base-Backbone interact. energy: 0.178 local terms energy: -404.439329 where: bonds (distance) C4'-P energy: -85.455 bonds (distance) P-C4' energy: -66.402 flat angles C4'-P-C4' energy: -83.983 flat angles P-C4'-P energy: -56.145 tors. eta vs tors. theta energy: -112.454 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: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1343.317412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.317412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.801029 (E_RNA) where: Base-Base interactions energy: -952.568 where: short stacking energy: -370.116 Base-Backbone interact. energy: -2.792 local terms energy: -390.440337 where: bonds (distance) C4'-P energy: -71.863 bonds (distance) P-C4' energy: -71.708 flat angles C4'-P-C4' energy: -79.034 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -106.133 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1258.075261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.075261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.040347 (E_RNA) where: Base-Base interactions energy: -889.765 where: short stacking energy: -371.689 Base-Backbone interact. energy: -0.065 local terms energy: -375.210782 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -73.936 flat angles C4'-P-C4' energy: -81.446 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -101.882 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1237.554325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.554325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.236138 (E_RNA) where: Base-Base interactions energy: -876.138 where: short stacking energy: -367.523 Base-Backbone interact. energy: -4.020 local terms energy: -364.077966 where: bonds (distance) C4'-P energy: -69.528 bonds (distance) P-C4' energy: -61.970 flat angles C4'-P-C4' energy: -84.792 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -98.513 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1230.686451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.686451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.503002 (E_RNA) where: Base-Base interactions energy: -875.440 where: short stacking energy: -362.401 Base-Backbone interact. energy: 0.891 local terms energy: -362.953877 where: bonds (distance) C4'-P energy: -72.859 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -58.549 tors. eta vs tors. theta energy: -104.589 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1138.568419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.568419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.998276 (E_RNA) where: Base-Base interactions energy: -808.461 where: short stacking energy: -322.860 Base-Backbone interact. energy: -0.594 local terms energy: -338.943346 where: bonds (distance) C4'-P energy: -66.242 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -80.652 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -88.116 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1019.859807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.859807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.664614 (E_RNA) where: Base-Base interactions energy: -726.164 where: short stacking energy: -292.871 Base-Backbone interact. energy: -2.415 local terms energy: -300.084996 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -73.804 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -82.763 Dist. restrs. and SS energy: 8.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1479.390168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.390168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.434065 (E_RNA) where: Base-Base interactions energy: -1040.770 where: short stacking energy: -421.730 Base-Backbone interact. energy: 0.948 local terms energy: -441.612127 where: bonds (distance) C4'-P energy: -80.502 bonds (distance) P-C4' energy: -88.539 flat angles C4'-P-C4' energy: -89.048 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -124.374 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: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1480.194688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.194688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.800026 (E_RNA) where: Base-Base interactions energy: -1033.357 where: short stacking energy: -438.837 Base-Backbone interact. energy: -1.490 local terms energy: -447.953007 where: bonds (distance) C4'-P energy: -73.442 bonds (distance) P-C4' energy: -80.001 flat angles C4'-P-C4' energy: -94.111 flat angles P-C4'-P energy: -70.310 tors. eta vs tors. theta energy: -130.088 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: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1407.216131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.216131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.796095 (E_RNA) where: Base-Base interactions energy: -997.949 where: short stacking energy: -423.221 Base-Backbone interact. energy: -4.250 local terms energy: -407.597071 where: bonds (distance) C4'-P energy: -70.542 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -88.515 flat angles P-C4'-P energy: -58.956 tors. eta vs tors. theta energy: -122.007 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1406.319865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.319865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.747770 (E_RNA) where: Base-Base interactions energy: -992.095 where: short stacking energy: -401.554 Base-Backbone interact. energy: 1.835 local terms energy: -420.487602 where: bonds (distance) C4'-P energy: -79.466 bonds (distance) P-C4' energy: -74.735 flat angles C4'-P-C4' energy: -82.197 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -124.953 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1370.076521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.076521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.024439 (E_RNA) where: Base-Base interactions energy: -987.058 where: short stacking energy: -390.395 Base-Backbone interact. energy: 2.556 local terms energy: -388.522759 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -75.938 flat angles C4'-P-C4' energy: -83.984 flat angles P-C4'-P energy: -55.039 tors. eta vs tors. theta energy: -112.370 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: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1281.251282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.251282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.300916 (E_RNA) where: Base-Base interactions energy: -906.160 where: short stacking energy: -364.669 Base-Backbone interact. energy: 0.443 local terms energy: -379.583829 where: bonds (distance) C4'-P energy: -63.682 bonds (distance) P-C4' energy: -73.618 flat angles C4'-P-C4' energy: -79.349 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -108.572 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: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1241.036719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.036719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.935538 (E_RNA) where: Base-Base interactions energy: -876.943 where: short stacking energy: -364.079 Base-Backbone interact. energy: 0.969 local terms energy: -369.960945 where: bonds (distance) C4'-P energy: -70.023 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -84.054 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -106.793 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: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1179.698819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.698819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.714777 (E_RNA) where: Base-Base interactions energy: -856.127 where: short stacking energy: -354.155 Base-Backbone interact. energy: 3.504 local terms energy: -334.091410 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -73.036 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -104.199 Dist. restrs. and SS energy: 7.016 (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: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1172.318547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.318547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.672035 (E_RNA) where: Base-Base interactions energy: -816.076 where: short stacking energy: -314.448 Base-Backbone interact. energy: 5.360 local terms energy: -367.956040 where: bonds (distance) C4'-P energy: -72.877 bonds (distance) P-C4' energy: -73.428 flat angles C4'-P-C4' energy: -76.870 flat angles P-C4'-P energy: -48.587 tors. eta vs tors. theta energy: -96.194 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: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1075.795490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.795490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.777912 (E_RNA) where: Base-Base interactions energy: -756.635 where: short stacking energy: -309.852 Base-Backbone interact. energy: 5.799 local terms energy: -337.941561 where: bonds (distance) C4'-P energy: -68.188 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -52.046 tors. eta vs tors. theta energy: -84.864 Dist. restrs. and SS energy: 12.982 (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: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1486.196693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.196693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.577197 (E_RNA) where: Base-Base interactions energy: -1057.290 where: short stacking energy: -451.265 Base-Backbone interact. energy: -2.522 local terms energy: -428.764546 where: bonds (distance) C4'-P energy: -72.016 bonds (distance) P-C4' energy: -73.732 flat angles C4'-P-C4' energy: -88.905 flat angles P-C4'-P energy: -62.249 tors. eta vs tors. theta energy: -131.862 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1457.502536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.502536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.766265 (E_RNA) where: Base-Base interactions energy: -1043.195 where: short stacking energy: -413.271 Base-Backbone interact. energy: 1.075 local terms energy: -418.646441 where: bonds (distance) C4'-P energy: -79.231 bonds (distance) P-C4' energy: -86.018 flat angles C4'-P-C4' energy: -82.131 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -122.515 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: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1429.153250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.153250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.701688 (E_RNA) where: Base-Base interactions energy: -1031.187 where: short stacking energy: -426.541 Base-Backbone interact. energy: -1.618 local terms energy: -398.896671 where: bonds (distance) C4'-P energy: -68.997 bonds (distance) P-C4' energy: -77.024 flat angles C4'-P-C4' energy: -78.310 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -120.030 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1375.783180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.783180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.751925 (E_RNA) where: Base-Base interactions energy: -967.375 where: short stacking energy: -399.045 Base-Backbone interact. energy: -1.603 local terms energy: -409.773892 where: bonds (distance) C4'-P energy: -73.609 bonds (distance) P-C4' energy: -77.874 flat angles C4'-P-C4' energy: -90.566 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -113.232 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: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1344.364770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.364770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.370220 (E_RNA) where: Base-Base interactions energy: -953.009 where: short stacking energy: -382.191 Base-Backbone interact. energy: -2.532 local terms energy: -391.828650 where: bonds (distance) C4'-P energy: -70.145 bonds (distance) P-C4' energy: -70.798 flat angles C4'-P-C4' energy: -87.552 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -111.406 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1278.519138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.519138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.998734 (E_RNA) where: Base-Base interactions energy: -921.576 where: short stacking energy: -372.296 Base-Backbone interact. energy: -3.028 local terms energy: -361.395254 where: bonds (distance) C4'-P energy: -64.973 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -52.401 tors. eta vs tors. theta energy: -112.854 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1228.720664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.720664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.143595 (E_RNA) where: Base-Base interactions energy: -883.926 where: short stacking energy: -355.871 Base-Backbone interact. energy: -1.222 local terms energy: -353.996124 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -67.656 flat angles C4'-P-C4' energy: -73.873 flat angles P-C4'-P energy: -47.446 tors. eta vs tors. theta energy: -100.296 Dist. restrs. and SS energy: 10.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1201.981982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.981982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.956227 (E_RNA) where: Base-Base interactions energy: -862.513 where: short stacking energy: -353.795 Base-Backbone interact. energy: 0.053 local terms energy: -343.496503 where: bonds (distance) C4'-P energy: -64.571 bonds (distance) P-C4' energy: -73.678 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -94.496 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: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1196.962486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.962486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.241149 (E_RNA) where: Base-Base interactions energy: -861.602 where: short stacking energy: -334.524 Base-Backbone interact. energy: -0.279 local terms energy: -338.360443 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -81.256 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -93.124 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1049.655047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.655047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.256950 (E_RNA) where: Base-Base interactions energy: -753.350 where: short stacking energy: -301.913 Base-Backbone interact. energy: 0.117 local terms energy: -305.023548 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: 8.602 (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: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1492.773401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.773401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.216789 (E_RNA) where: Base-Base interactions energy: -1066.475 where: short stacking energy: -435.196 Base-Backbone interact. energy: -4.079 local terms energy: -423.662507 where: bonds (distance) C4'-P energy: -65.089 bonds (distance) P-C4' energy: -79.240 flat angles C4'-P-C4' energy: -90.172 flat angles P-C4'-P energy: -62.880 tors. eta vs tors. theta energy: -126.282 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1450.747429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.747429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.805292 (E_RNA) where: Base-Base interactions energy: -1034.002 where: short stacking energy: -432.490 Base-Backbone interact. energy: -0.877 local terms energy: -417.926984 where: bonds (distance) C4'-P energy: -68.683 bonds (distance) P-C4' energy: -71.616 flat angles C4'-P-C4' energy: -84.164 flat angles P-C4'-P energy: -67.318 tors. eta vs tors. theta energy: -126.147 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: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1398.035161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.035161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.381664 (E_RNA) where: Base-Base interactions energy: -996.653 where: short stacking energy: -420.779 Base-Backbone interact. energy: 0.817 local terms energy: -406.545758 where: bonds (distance) C4'-P energy: -71.590 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -86.417 flat angles P-C4'-P energy: -59.888 tors. eta vs tors. theta energy: -124.916 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1394.811644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.811644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.412668 (E_RNA) where: Base-Base interactions energy: -986.881 where: short stacking energy: -397.700 Base-Backbone interact. energy: -2.240 local terms energy: -410.291803 where: bonds (distance) C4'-P energy: -74.742 bonds (distance) P-C4' energy: -75.513 flat angles C4'-P-C4' energy: -90.566 flat angles P-C4'-P energy: -59.009 tors. eta vs tors. theta energy: -110.462 Dist. restrs. and SS energy: 4.601 (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: 188 Temperature: 1.100000 Total energy: -1344.579126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.579126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.940295 (E_RNA) where: Base-Base interactions energy: -963.004 where: short stacking energy: -390.107 Base-Backbone interact. energy: -2.632 local terms energy: -381.304894 where: bonds (distance) C4'-P energy: -59.957 bonds (distance) P-C4' energy: -74.065 flat angles C4'-P-C4' energy: -86.080 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -113.164 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1271.394380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.394380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.436295 (E_RNA) where: Base-Base interactions energy: -920.206 where: short stacking energy: -361.720 Base-Backbone interact. energy: -1.959 local terms energy: -352.271280 where: bonds (distance) C4'-P energy: -60.093 bonds (distance) P-C4' energy: -66.402 flat angles C4'-P-C4' energy: -72.690 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -102.663 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1225.857840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.857840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.165731 (E_RNA) where: Base-Base interactions energy: -882.117 where: short stacking energy: -354.939 Base-Backbone interact. energy: -2.903 local terms energy: -350.145042 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -75.320 flat angles C4'-P-C4' energy: -72.565 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -93.932 Dist. restrs. and SS energy: 9.308 (S_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: 188 Temperature: 1.250000 Total energy: -1204.358303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.358303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.907970 (E_RNA) where: Base-Base interactions energy: -872.726 where: short stacking energy: -339.834 Base-Backbone interact. energy: 3.438 local terms energy: -336.619526 where: bonds (distance) C4'-P energy: -60.846 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -94.757 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: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1156.844273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.844273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.863634 (E_RNA) where: Base-Base interactions energy: -868.134 where: short stacking energy: -322.138 Base-Backbone interact. energy: -0.044 local terms energy: -293.685570 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -69.242 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -84.951 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1034.213759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.213759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.727849 (E_RNA) where: Base-Base interactions energy: -747.176 where: short stacking energy: -302.739 Base-Backbone interact. energy: 6.379 local terms energy: -320.930899 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -72.021 flat angles C4'-P-C4' energy: -76.684 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -83.242 Dist. restrs. and SS energy: 27.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1472.932336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.932336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.920000 (E_RNA) where: Base-Base interactions energy: -1044.813 where: short stacking energy: -434.125 Base-Backbone interact. energy: -1.748 local terms energy: -429.359103 where: bonds (distance) C4'-P energy: -65.192 bonds (distance) P-C4' energy: -82.065 flat angles C4'-P-C4' energy: -98.124 flat angles P-C4'-P energy: -58.404 tors. eta vs tors. theta energy: -125.575 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1448.918642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.918642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.768866 (E_RNA) where: Base-Base interactions energy: -1036.142 where: short stacking energy: -421.486 Base-Backbone interact. energy: 2.747 local terms energy: -416.373800 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -72.806 flat angles C4'-P-C4' energy: -84.739 flat angles P-C4'-P energy: -66.603 tors. eta vs tors. theta energy: -120.135 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1409.386178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.386178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.239512 (E_RNA) where: Base-Base interactions energy: -999.517 where: short stacking energy: -409.671 Base-Backbone interact. energy: 1.847 local terms energy: -414.569642 where: bonds (distance) C4'-P energy: -71.293 bonds (distance) P-C4' energy: -83.991 flat angles C4'-P-C4' energy: -85.502 flat angles P-C4'-P energy: -56.806 tors. eta vs tors. theta energy: -116.978 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: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1398.969898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.969898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.114608 (E_RNA) where: Base-Base interactions energy: -1007.988 where: short stacking energy: -412.859 Base-Backbone interact. energy: 1.325 local terms energy: -395.451099 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -87.625 flat angles P-C4'-P energy: -57.974 tors. eta vs tors. theta energy: -122.114 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1323.065089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.065089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.818692 (E_RNA) where: Base-Base interactions energy: -947.778 where: short stacking energy: -359.278 Base-Backbone interact. energy: 3.507 local terms energy: -380.548302 where: bonds (distance) C4'-P energy: -70.255 bonds (distance) P-C4' energy: -71.343 flat angles C4'-P-C4' energy: -85.388 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -104.983 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1268.667391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.667391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.723192 (E_RNA) where: Base-Base interactions energy: -905.971 where: short stacking energy: -355.000 Base-Backbone interact. energy: -1.700 local terms energy: -368.051645 where: bonds (distance) C4'-P energy: -68.097 bonds (distance) P-C4' energy: -65.870 flat angles C4'-P-C4' energy: -87.131 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -102.711 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1225.571682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.571682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.781216 (E_RNA) where: Base-Base interactions energy: -883.476 where: short stacking energy: -355.998 Base-Backbone interact. energy: 5.466 local terms energy: -352.770679 where: bonds (distance) C4'-P energy: -63.221 bonds (distance) P-C4' energy: -65.777 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -57.851 tors. eta vs tors. theta energy: -93.814 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1223.205468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.205468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.289852 (E_RNA) where: Base-Base interactions energy: -864.008 where: short stacking energy: -324.044 Base-Backbone interact. energy: 1.704 local terms energy: -366.986039 where: bonds (distance) C4'-P energy: -65.858 bonds (distance) P-C4' energy: -68.369 flat angles C4'-P-C4' energy: -83.188 flat angles P-C4'-P energy: -52.873 tors. eta vs tors. theta energy: -96.698 Dist. restrs. and SS energy: 6.084 (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: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1133.301945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.301945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.166969 (E_RNA) where: Base-Base interactions energy: -805.356 where: short stacking energy: -321.402 Base-Backbone interact. energy: 2.457 local terms energy: -332.267479 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -74.027 flat angles C4'-P-C4' energy: -80.850 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -84.470 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1050.018347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.018347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.264384 (E_RNA) where: Base-Base interactions energy: -736.159 where: short stacking energy: -307.450 Base-Backbone interact. energy: 0.642 local terms energy: -332.747303 where: bonds (distance) C4'-P energy: -66.309 bonds (distance) P-C4' energy: -67.422 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -88.205 Dist. restrs. and SS energy: 18.246 (S_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: 190 Temperature: 0.900000 Total energy: -1476.827130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.827130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.316631 (E_RNA) where: Base-Base interactions energy: -1043.606 where: short stacking energy: -428.693 Base-Backbone interact. energy: -2.772 local terms energy: -431.938419 where: bonds (distance) C4'-P energy: -78.236 bonds (distance) P-C4' energy: -75.419 flat angles C4'-P-C4' energy: -88.636 flat angles P-C4'-P energy: -67.057 tors. eta vs tors. theta energy: -122.589 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1457.156040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.156040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.303013 (E_RNA) where: Base-Base interactions energy: -1047.150 where: short stacking energy: -434.006 Base-Backbone interact. energy: 0.602 local terms energy: -411.754313 where: bonds (distance) C4'-P energy: -67.538 bonds (distance) P-C4' energy: -80.860 flat angles C4'-P-C4' energy: -81.237 flat angles P-C4'-P energy: -57.062 tors. eta vs tors. theta energy: -125.057 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1412.033906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.033906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.501588 (E_RNA) where: Base-Base interactions energy: -1004.536 where: short stacking energy: -412.383 Base-Backbone interact. energy: -0.907 local terms energy: -408.058828 where: bonds (distance) C4'-P energy: -75.995 bonds (distance) P-C4' energy: -66.952 flat angles C4'-P-C4' energy: -93.366 flat angles P-C4'-P energy: -59.027 tors. eta vs tors. theta energy: -112.720 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1407.384801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.384801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.199444 (E_RNA) where: Base-Base interactions energy: -1015.443 where: short stacking energy: -411.497 Base-Backbone interact. energy: 0.863 local terms energy: -396.619091 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -82.677 flat angles P-C4'-P energy: -62.777 tors. eta vs tors. theta energy: -116.129 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1370.392125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.392125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.253120 (E_RNA) where: Base-Base interactions energy: -960.537 where: short stacking energy: -391.995 Base-Backbone interact. energy: 5.951 local terms energy: -416.667003 where: bonds (distance) C4'-P energy: -68.662 bonds (distance) P-C4' energy: -78.730 flat angles C4'-P-C4' energy: -84.784 flat angles P-C4'-P energy: -69.430 tors. eta vs tors. theta energy: -115.062 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1272.766703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.766703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.792914 (E_RNA) where: Base-Base interactions energy: -892.919 where: short stacking energy: -362.415 Base-Backbone interact. energy: -3.789 local terms energy: -382.085586 where: bonds (distance) C4'-P energy: -71.378 bonds (distance) P-C4' energy: -74.829 flat angles C4'-P-C4' energy: -76.344 flat angles P-C4'-P energy: -52.926 tors. eta vs tors. theta energy: -106.609 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1292.591269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.591269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.324489 (E_RNA) where: Base-Base interactions energy: -916.654 where: short stacking energy: -367.843 Base-Backbone interact. energy: 2.310 local terms energy: -384.980434 where: bonds (distance) C4'-P energy: -72.978 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -87.814 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -109.718 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: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1164.826196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.826196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.563633 (E_RNA) where: Base-Base interactions energy: -835.026 where: short stacking energy: -334.521 Base-Backbone interact. energy: -2.452 local terms energy: -332.085794 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -68.823 flat angles P-C4'-P energy: -57.524 tors. eta vs tors. theta energy: -98.713 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1147.593502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.451802 (E_RNA) where: Base-Base interactions energy: -831.848 where: short stacking energy: -330.090 Base-Backbone interact. energy: 4.401 local terms energy: -329.004871 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -100.828 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1090.572826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.572826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.794179 (E_RNA) where: Base-Base interactions energy: -782.069 where: short stacking energy: -332.348 Base-Backbone interact. energy: 3.789 local terms energy: -324.514080 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -68.300 flat angles C4'-P-C4' energy: -68.556 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -83.263 Dist. restrs. and SS energy: 12.221 (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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1493.044838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.044838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.687322 (E_RNA) where: Base-Base interactions energy: -1059.752 where: short stacking energy: -424.550 Base-Backbone interact. energy: -1.791 local terms energy: -433.143398 where: bonds (distance) C4'-P energy: -74.861 bonds (distance) P-C4' energy: -79.664 flat angles C4'-P-C4' energy: -94.005 flat angles P-C4'-P energy: -58.400 tors. eta vs tors. theta energy: -126.214 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1483.462047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.462047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.638348 (E_RNA) where: Base-Base interactions energy: -1042.630 where: short stacking energy: -432.004 Base-Backbone interact. energy: -2.168 local terms energy: -439.839735 where: bonds (distance) C4'-P energy: -82.041 bonds (distance) P-C4' energy: -78.137 flat angles C4'-P-C4' energy: -91.722 flat angles P-C4'-P energy: -64.698 tors. eta vs tors. theta energy: -123.241 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: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1397.799025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.799025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.907532 (E_RNA) where: Base-Base interactions energy: -1004.166 where: short stacking energy: -409.562 Base-Backbone interact. energy: -1.105 local terms energy: -395.636702 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -86.671 flat angles P-C4'-P energy: -58.585 tors. eta vs tors. theta energy: -116.171 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1410.583875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.583875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.105758 (E_RNA) where: Base-Base interactions energy: -1016.623 where: short stacking energy: -417.758 Base-Backbone interact. energy: 2.671 local terms energy: -401.154114 where: bonds (distance) C4'-P energy: -70.715 bonds (distance) P-C4' energy: -69.501 flat angles C4'-P-C4' energy: -85.498 flat angles P-C4'-P energy: -60.918 tors. eta vs tors. theta energy: -114.523 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: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1347.598888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.598888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.284129 (E_RNA) where: Base-Base interactions energy: -964.055 where: short stacking energy: -384.737 Base-Backbone interact. energy: -0.769 local terms energy: -383.460013 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -70.001 flat angles C4'-P-C4' energy: -90.839 flat angles P-C4'-P energy: -48.433 tors. eta vs tors. theta energy: -111.883 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1294.823246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.823246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.543873 (E_RNA) where: Base-Base interactions energy: -919.975 where: short stacking energy: -366.542 Base-Backbone interact. energy: -0.175 local terms energy: -380.394149 where: bonds (distance) C4'-P energy: -67.020 bonds (distance) P-C4' energy: -70.892 flat angles C4'-P-C4' energy: -84.787 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -108.152 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1247.367298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.367298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.791357 (E_RNA) where: Base-Base interactions energy: -905.930 where: short stacking energy: -351.586 Base-Backbone interact. energy: -1.486 local terms energy: -344.374894 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -72.163 flat angles P-C4'-P energy: -56.650 tors. eta vs tors. theta energy: -97.915 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: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1173.575033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.575033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.595584 (E_RNA) where: Base-Base interactions energy: -847.549 where: short stacking energy: -345.059 Base-Backbone interact. energy: 10.940 local terms energy: -347.987055 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -65.239 flat angles C4'-P-C4' energy: -83.291 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -98.770 Dist. restrs. and SS energy: 11.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1146.100930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.100930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.612358 (E_RNA) where: Base-Base interactions energy: -817.274 where: short stacking energy: -319.841 Base-Backbone interact. energy: -1.503 local terms energy: -331.835107 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -87.170 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: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1062.472227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.472227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.072723 (E_RNA) where: Base-Base interactions energy: -734.226 where: short stacking energy: -291.731 Base-Backbone interact. energy: -0.665 local terms energy: -336.181568 where: bonds (distance) C4'-P energy: -65.595 bonds (distance) P-C4' energy: -71.139 flat angles C4'-P-C4' energy: -72.799 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -88.855 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1494.521536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.521536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.970989 (E_RNA) where: Base-Base interactions energy: -1049.459 where: short stacking energy: -438.451 Base-Backbone interact. energy: -1.885 local terms energy: -444.627221 where: bonds (distance) C4'-P energy: -75.809 bonds (distance) P-C4' energy: -79.987 flat angles C4'-P-C4' energy: -98.881 flat angles P-C4'-P energy: -58.272 tors. eta vs tors. theta energy: -131.678 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1447.345442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.345442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.001629 (E_RNA) where: Base-Base interactions energy: -1029.875 where: short stacking energy: -430.556 Base-Backbone interact. energy: 0.042 local terms energy: -419.169487 where: bonds (distance) C4'-P energy: -75.389 bonds (distance) P-C4' energy: -73.725 flat angles C4'-P-C4' energy: -87.354 flat angles P-C4'-P energy: -56.559 tors. eta vs tors. theta energy: -126.142 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1414.265984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.265984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.575746 (E_RNA) where: Base-Base interactions energy: -1012.026 where: short stacking energy: -414.973 Base-Backbone interact. energy: 2.494 local terms energy: -409.043100 where: bonds (distance) C4'-P energy: -72.046 bonds (distance) P-C4' energy: -79.382 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -56.490 tors. eta vs tors. theta energy: -123.000 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1369.845019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.845019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.042097 (E_RNA) where: Base-Base interactions energy: -974.009 where: short stacking energy: -400.037 Base-Backbone interact. energy: 0.383 local terms energy: -399.416197 where: bonds (distance) C4'-P energy: -65.112 bonds (distance) P-C4' energy: -74.165 flat angles C4'-P-C4' energy: -93.037 flat angles P-C4'-P energy: -48.159 tors. eta vs tors. theta energy: -118.943 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1361.818685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.818685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.614634 (E_RNA) where: Base-Base interactions energy: -972.756 where: short stacking energy: -401.013 Base-Backbone interact. energy: 1.147 local terms energy: -392.005852 where: bonds (distance) C4'-P energy: -73.529 bonds (distance) P-C4' energy: -72.483 flat angles C4'-P-C4' energy: -81.364 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -120.729 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1266.204977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.204977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.344723 (E_RNA) where: Base-Base interactions energy: -909.990 where: short stacking energy: -365.278 Base-Backbone interact. energy: -1.897 local terms energy: -362.457535 where: bonds (distance) C4'-P energy: -66.826 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -62.303 tors. eta vs tors. theta energy: -106.983 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1249.768264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.768264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.103260 (E_RNA) where: Base-Base interactions energy: -893.175 where: short stacking energy: -354.728 Base-Backbone interact. energy: -0.283 local terms energy: -364.645587 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -78.763 flat angles C4'-P-C4' energy: -78.595 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -98.969 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1214.599587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.599587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.114007 (E_RNA) where: Base-Base interactions energy: -862.502 where: short stacking energy: -334.146 Base-Backbone interact. energy: -0.140 local terms energy: -359.471449 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -72.710 flat angles C4'-P-C4' energy: -80.545 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -89.072 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1108.520377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.520377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.113800 (E_RNA) where: Base-Base interactions energy: -799.451 where: short stacking energy: -329.075 Base-Backbone interact. energy: 3.167 local terms energy: -319.829758 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -68.466 flat angles C4'-P-C4' energy: -73.565 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1138.591308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.591308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.203282 (E_RNA) where: Base-Base interactions energy: -808.073 where: short stacking energy: -320.032 Base-Backbone interact. energy: -3.257 local terms energy: -333.872437 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -68.513 flat angles P-C4'-P energy: -52.655 tors. eta vs tors. theta energy: -94.950 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1489.508802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.508802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.417440 (E_RNA) where: Base-Base interactions energy: -1051.515 where: short stacking energy: -429.464 Base-Backbone interact. energy: -3.199 local terms energy: -435.703758 where: bonds (distance) C4'-P energy: -84.700 bonds (distance) P-C4' energy: -71.783 flat angles C4'-P-C4' energy: -84.217 flat angles P-C4'-P energy: -66.493 tors. eta vs tors. theta energy: -128.510 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: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1444.806629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.806629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.437599 (E_RNA) where: Base-Base interactions energy: -1011.050 where: short stacking energy: -414.092 Base-Backbone interact. energy: -1.942 local terms energy: -432.445896 where: bonds (distance) C4'-P energy: -78.564 bonds (distance) P-C4' energy: -72.641 flat angles C4'-P-C4' energy: -93.735 flat angles P-C4'-P energy: -63.064 tors. eta vs tors. theta energy: -124.442 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: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1430.135296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.135296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.652859 (E_RNA) where: Base-Base interactions energy: -1007.158 where: short stacking energy: -406.341 Base-Backbone interact. energy: -2.769 local terms energy: -423.725863 where: bonds (distance) C4'-P energy: -78.339 bonds (distance) P-C4' energy: -81.695 flat angles C4'-P-C4' energy: -89.645 flat angles P-C4'-P energy: -56.090 tors. eta vs tors. theta energy: -117.957 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: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1383.432089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.432089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.439628 (E_RNA) where: Base-Base interactions energy: -993.786 where: short stacking energy: -402.249 Base-Backbone interact. energy: 4.953 local terms energy: -395.605913 where: bonds (distance) C4'-P energy: -61.408 bonds (distance) P-C4' energy: -72.273 flat angles C4'-P-C4' energy: -83.430 flat angles P-C4'-P energy: -62.468 tors. eta vs tors. theta energy: -116.027 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1330.326335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.326335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.782034 (E_RNA) where: Base-Base interactions energy: -929.759 where: short stacking energy: -380.531 Base-Backbone interact. energy: -1.660 local terms energy: -402.362957 where: bonds (distance) C4'-P energy: -63.351 bonds (distance) P-C4' energy: -85.831 flat angles C4'-P-C4' energy: -94.094 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -114.833 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: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1283.863800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.863800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.555469 (E_RNA) where: Base-Base interactions energy: -898.844 where: short stacking energy: -379.188 Base-Backbone interact. energy: -3.064 local terms energy: -386.647176 where: bonds (distance) C4'-P energy: -72.395 bonds (distance) P-C4' energy: -71.226 flat angles C4'-P-C4' energy: -77.314 flat angles P-C4'-P energy: -53.136 tors. eta vs tors. theta energy: -112.577 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1242.961849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.961849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.546918 (E_RNA) where: Base-Base interactions energy: -879.289 where: short stacking energy: -349.491 Base-Backbone interact. energy: 2.052 local terms energy: -370.309039 where: bonds (distance) C4'-P energy: -73.963 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -79.798 flat angles P-C4'-P energy: -55.835 tors. eta vs tors. theta energy: -105.951 Dist. restrs. and SS energy: 4.585 (S_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: 193 Temperature: 1.250000 Total energy: -1148.856605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.856605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.709855 (E_RNA) where: Base-Base interactions energy: -840.871 where: short stacking energy: -331.777 Base-Backbone interact. energy: 0.220 local terms energy: -321.059110 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -74.524 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: 12.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1119.537106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.537106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.809855 (E_RNA) where: Base-Base interactions energy: -795.124 where: short stacking energy: -317.528 Base-Backbone interact. energy: -0.836 local terms energy: -332.849884 where: bonds (distance) C4'-P energy: -63.986 bonds (distance) P-C4' energy: -63.008 flat angles C4'-P-C4' energy: -77.073 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -82.382 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1132.635402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.635402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.699997 (E_RNA) where: Base-Base interactions energy: -799.635 where: short stacking energy: -318.740 Base-Backbone interact. energy: 4.492 local terms energy: -343.556076 where: bonds (distance) C4'-P energy: -71.079 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -75.493 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -88.351 Dist. restrs. and SS energy: 6.065 (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: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1461.688015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.688015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.700614 (E_RNA) where: Base-Base interactions energy: -1031.150 where: short stacking energy: -418.418 Base-Backbone interact. energy: -1.652 local terms energy: -429.898802 where: bonds (distance) C4'-P energy: -78.093 bonds (distance) P-C4' energy: -81.018 flat angles C4'-P-C4' energy: -89.132 flat angles P-C4'-P energy: -63.013 tors. eta vs tors. theta energy: -118.643 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1440.760731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.760731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.527450 (E_RNA) where: Base-Base interactions energy: -1013.845 where: short stacking energy: -412.427 Base-Backbone interact. energy: -1.057 local terms energy: -426.624853 where: bonds (distance) C4'-P energy: -79.462 bonds (distance) P-C4' energy: -73.927 flat angles C4'-P-C4' energy: -87.392 flat angles P-C4'-P energy: -62.065 tors. eta vs tors. theta energy: -123.778 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1418.218413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.218413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.704172 (E_RNA) where: Base-Base interactions energy: -999.342 where: short stacking energy: -414.327 Base-Backbone interact. energy: -0.839 local terms energy: -421.523231 where: bonds (distance) C4'-P energy: -78.951 bonds (distance) P-C4' energy: -74.144 flat angles C4'-P-C4' energy: -88.700 flat angles P-C4'-P energy: -50.752 tors. eta vs tors. theta energy: -128.975 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1386.649418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.649418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.140417 (E_RNA) where: Base-Base interactions energy: -977.248 where: short stacking energy: -401.171 Base-Backbone interact. energy: 2.016 local terms energy: -412.908134 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -80.625 flat angles C4'-P-C4' energy: -84.317 flat angles P-C4'-P energy: -61.932 tors. eta vs tors. theta energy: -122.830 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1310.578122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.578122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.869497 (E_RNA) where: Base-Base interactions energy: -951.754 where: short stacking energy: -382.665 Base-Backbone interact. energy: 2.520 local terms energy: -364.635262 where: bonds (distance) C4'-P energy: -63.072 bonds (distance) P-C4' energy: -67.296 flat angles C4'-P-C4' energy: -86.149 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -97.680 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1255.992865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.992865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.672568 (E_RNA) where: Base-Base interactions energy: -892.431 where: short stacking energy: -366.849 Base-Backbone interact. energy: -2.187 local terms energy: -364.054275 where: bonds (distance) C4'-P energy: -66.561 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -80.641 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -95.367 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: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1247.134574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.134574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.656243 (E_RNA) where: Base-Base interactions energy: -885.001 where: short stacking energy: -356.884 Base-Backbone interact. energy: 0.140 local terms energy: -368.795444 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -63.822 flat angles C4'-P-C4' energy: -86.919 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -108.707 Dist. restrs. and SS energy: 6.522 (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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1149.070493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.070493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.418928 (E_RNA) where: Base-Base interactions energy: -831.216 where: short stacking energy: -329.263 Base-Backbone interact. energy: 3.354 local terms energy: -326.557411 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -71.731 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -103.912 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: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1151.422006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.422006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.866314 (E_RNA) where: Base-Base interactions energy: -828.500 where: short stacking energy: -341.019 Base-Backbone interact. energy: 2.873 local terms energy: -333.238946 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -73.404 flat angles P-C4'-P energy: -55.646 tors. eta vs tors. theta energy: -106.605 Dist. restrs. and SS energy: 7.444 (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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1135.959005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.959005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.199258 (E_RNA) where: Base-Base interactions energy: -821.706 where: short stacking energy: -321.836 Base-Backbone interact. energy: -1.900 local terms energy: -317.593127 where: bonds (distance) C4'-P energy: -70.899 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -87.568 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1439.716348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.716348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.832728 (E_RNA) where: Base-Base interactions energy: -1005.833 where: short stacking energy: -409.904 Base-Backbone interact. energy: -1.416 local terms energy: -433.583735 where: bonds (distance) C4'-P energy: -75.462 bonds (distance) P-C4' energy: -87.139 flat angles C4'-P-C4' energy: -79.430 flat angles P-C4'-P energy: -68.208 tors. eta vs tors. theta energy: -123.345 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1443.287285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.287285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.099818 (E_RNA) where: Base-Base interactions energy: -1031.828 where: short stacking energy: -411.318 Base-Backbone interact. energy: -3.284 local terms energy: -408.987680 where: bonds (distance) C4'-P energy: -68.399 bonds (distance) P-C4' energy: -77.023 flat angles C4'-P-C4' energy: -88.015 flat angles P-C4'-P energy: -55.880 tors. eta vs tors. theta energy: -119.671 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1403.138408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.138408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.083222 (E_RNA) where: Base-Base interactions energy: -994.160 where: short stacking energy: -403.322 Base-Backbone interact. energy: -1.914 local terms energy: -410.009233 where: bonds (distance) C4'-P energy: -68.346 bonds (distance) P-C4' energy: -77.496 flat angles C4'-P-C4' energy: -84.134 flat angles P-C4'-P energy: -60.399 tors. eta vs tors. theta energy: -119.634 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1374.194141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.194141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.071343 (E_RNA) where: Base-Base interactions energy: -966.769 where: short stacking energy: -412.004 Base-Backbone interact. energy: 5.912 local terms energy: -415.213591 where: bonds (distance) C4'-P energy: -73.861 bonds (distance) P-C4' energy: -77.857 flat angles C4'-P-C4' energy: -82.403 flat angles P-C4'-P energy: -65.946 tors. eta vs tors. theta energy: -115.147 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1339.311686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.311686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.247842 (E_RNA) where: Base-Base interactions energy: -944.364 where: short stacking energy: -368.379 Base-Backbone interact. energy: -0.734 local terms energy: -396.149996 where: bonds (distance) C4'-P energy: -77.212 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -87.695 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -111.228 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1285.466691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.466691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.463494 (E_RNA) where: Base-Base interactions energy: -917.049 where: short stacking energy: -358.632 Base-Backbone interact. energy: -1.067 local terms energy: -379.347191 where: bonds (distance) C4'-P energy: -76.972 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -76.710 flat angles P-C4'-P energy: -53.331 tors. eta vs tors. theta energy: -105.932 Dist. restrs. and SS energy: 11.997 (S_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: 195 Temperature: 1.200000 Total energy: -1205.612479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.612479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.429466 (E_RNA) where: Base-Base interactions energy: -874.821 where: short stacking energy: -340.802 Base-Backbone interact. energy: 1.724 local terms energy: -335.332562 where: bonds (distance) C4'-P energy: -64.180 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -69.989 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -87.524 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: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1176.398198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.398198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.549055 (E_RNA) where: Base-Base interactions energy: -835.845 where: short stacking energy: -346.862 Base-Backbone interact. energy: 7.159 local terms energy: -357.863372 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -68.626 flat angles C4'-P-C4' energy: -70.375 flat angles P-C4'-P energy: -59.308 tors. eta vs tors. theta energy: -97.305 Dist. restrs. and SS energy: 10.151 (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: 195 Temperature: 1.300000 Total energy: -1096.843284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.843284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.121472 (E_RNA) where: Base-Base interactions energy: -784.330 where: short stacking energy: -328.932 Base-Backbone interact. energy: -1.936 local terms energy: -320.855591 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -70.269 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -95.658 Dist. restrs. and SS energy: 10.278 (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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1093.407295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.407295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.758513 (E_RNA) where: Base-Base interactions energy: -761.985 where: short stacking energy: -284.362 Base-Backbone interact. energy: -2.783 local terms energy: -332.990436 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -69.215 flat angles P-C4'-P energy: -61.471 tors. eta vs tors. theta energy: -78.547 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: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1491.278447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.278447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.841854 (E_RNA) where: Base-Base interactions energy: -1058.759 where: short stacking energy: -426.090 Base-Backbone interact. energy: -1.716 local terms energy: -431.366934 where: bonds (distance) C4'-P energy: -69.643 bonds (distance) P-C4' energy: -74.577 flat angles C4'-P-C4' energy: -95.431 flat angles P-C4'-P energy: -66.117 tors. eta vs tors. theta energy: -125.600 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: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1423.440262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.440262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.733794 (E_RNA) where: Base-Base interactions energy: -1015.340 where: short stacking energy: -400.617 Base-Backbone interact. energy: -0.492 local terms energy: -413.902273 where: bonds (distance) C4'-P energy: -75.623 bonds (distance) P-C4' energy: -78.066 flat angles C4'-P-C4' energy: -85.052 flat angles P-C4'-P energy: -64.158 tors. eta vs tors. theta energy: -111.003 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1442.705893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.705893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.297224 (E_RNA) where: Base-Base interactions energy: -1039.847 where: short stacking energy: -415.872 Base-Backbone interact. energy: 1.459 local terms energy: -406.909650 where: bonds (distance) C4'-P energy: -69.647 bonds (distance) P-C4' energy: -68.158 flat angles C4'-P-C4' energy: -89.323 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -123.330 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1363.030572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.030572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.351604 (E_RNA) where: Base-Base interactions energy: -954.203 where: short stacking energy: -393.228 Base-Backbone interact. energy: 3.850 local terms energy: -415.998810 where: bonds (distance) C4'-P energy: -80.719 bonds (distance) P-C4' energy: -75.828 flat angles C4'-P-C4' energy: -84.533 flat angles P-C4'-P energy: -57.563 tors. eta vs tors. theta energy: -117.355 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1341.536024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.536024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.282104 (E_RNA) where: Base-Base interactions energy: -951.082 where: short stacking energy: -379.453 Base-Backbone interact. energy: 0.979 local terms energy: -393.179584 where: bonds (distance) C4'-P energy: -78.165 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -84.792 flat angles P-C4'-P energy: -51.423 tors. eta vs tors. theta energy: -119.289 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1296.473504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.473504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.292020 (E_RNA) where: Base-Base interactions energy: -916.785 where: short stacking energy: -379.480 Base-Backbone interact. energy: -2.980 local terms energy: -382.526664 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -69.782 flat angles C4'-P-C4' energy: -86.328 flat angles P-C4'-P energy: -64.772 tors. eta vs tors. theta energy: -112.876 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1233.682830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.682830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.081079 (E_RNA) where: Base-Base interactions energy: -887.248 where: short stacking energy: -351.863 Base-Backbone interact. energy: -0.208 local terms energy: -354.624653 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -71.601 flat angles P-C4'-P energy: -50.645 tors. eta vs tors. theta energy: -110.242 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1198.514709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.514709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.975842 (E_RNA) where: Base-Base interactions energy: -878.193 where: short stacking energy: -359.158 Base-Backbone interact. energy: -0.392 local terms energy: -325.390631 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -99.510 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1113.212866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.212866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.185584 (E_RNA) where: Base-Base interactions energy: -795.141 where: short stacking energy: -330.354 Base-Backbone interact. energy: -0.115 local terms energy: -328.929549 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -74.810 flat angles P-C4'-P energy: -58.398 tors. eta vs tors. theta energy: -84.159 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1076.824852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.824852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.634636 (E_RNA) where: Base-Base interactions energy: -769.569 where: short stacking energy: -296.498 Base-Backbone interact. energy: -0.670 local terms energy: -318.395202 where: bonds (distance) C4'-P energy: -64.348 bonds (distance) P-C4' energy: -63.558 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -79.105 Dist. restrs. and SS energy: 11.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1484.435099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.435099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.695549 (E_RNA) where: Base-Base interactions energy: -1051.378 where: short stacking energy: -428.038 Base-Backbone interact. energy: -0.899 local terms energy: -433.418075 where: bonds (distance) C4'-P energy: -72.864 bonds (distance) P-C4' energy: -74.120 flat angles C4'-P-C4' energy: -88.755 flat angles P-C4'-P energy: -67.320 tors. eta vs tors. theta energy: -130.360 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1450.851520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.851520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.895032 (E_RNA) where: Base-Base interactions energy: -1038.516 where: short stacking energy: -424.782 Base-Backbone interact. energy: 0.369 local terms energy: -415.747863 where: bonds (distance) C4'-P energy: -78.100 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -90.339 flat angles P-C4'-P energy: -64.686 tors. eta vs tors. theta energy: -122.491 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: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1383.518721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.518721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.449691 (E_RNA) where: Base-Base interactions energy: -968.270 where: short stacking energy: -386.199 Base-Backbone interact. energy: -1.255 local terms energy: -415.924260 where: bonds (distance) C4'-P energy: -75.141 bonds (distance) P-C4' energy: -80.325 flat angles C4'-P-C4' energy: -84.399 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -118.446 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1381.498967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.498967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.121711 (E_RNA) where: Base-Base interactions energy: -986.600 where: short stacking energy: -392.425 Base-Backbone interact. energy: 2.484 local terms energy: -399.006000 where: bonds (distance) C4'-P energy: -71.097 bonds (distance) P-C4' energy: -71.719 flat angles C4'-P-C4' energy: -90.699 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -116.582 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1341.350943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.350943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.627659 (E_RNA) where: Base-Base interactions energy: -960.453 where: short stacking energy: -399.123 Base-Backbone interact. energy: 3.605 local terms energy: -390.779440 where: bonds (distance) C4'-P energy: -69.868 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -83.141 flat angles P-C4'-P energy: -47.078 tors. eta vs tors. theta energy: -120.501 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: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1296.378922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.378922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.650765 (E_RNA) where: Base-Base interactions energy: -915.966 where: short stacking energy: -381.837 Base-Backbone interact. energy: -1.908 local terms energy: -381.777488 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -73.757 flat angles C4'-P-C4' energy: -86.870 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -113.341 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1221.392260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.392260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.724073 (E_RNA) where: Base-Base interactions energy: -869.870 where: short stacking energy: -334.621 Base-Backbone interact. energy: -1.292 local terms energy: -352.562763 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -72.596 flat angles C4'-P-C4' energy: -74.914 flat angles P-C4'-P energy: -51.206 tors. eta vs tors. theta energy: -89.382 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1186.671751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.671751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.539551 (E_RNA) where: Base-Base interactions energy: -850.104 where: short stacking energy: -341.714 Base-Backbone interact. energy: -1.714 local terms energy: -342.721998 where: bonds (distance) C4'-P energy: -63.646 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -81.303 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -103.705 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1121.819491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.819491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.044618 (E_RNA) where: Base-Base interactions energy: -787.441 where: short stacking energy: -318.232 Base-Backbone interact. energy: -2.987 local terms energy: -350.617123 where: bonds (distance) C4'-P energy: -67.504 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -77.640 flat angles P-C4'-P energy: -52.485 tors. eta vs tors. theta energy: -84.540 Dist. restrs. and SS energy: 19.225 (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: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1121.207604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.207604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.718247 (E_RNA) where: Base-Base interactions energy: -795.709 where: short stacking energy: -311.005 Base-Backbone interact. energy: 2.610 local terms energy: -339.619311 where: bonds (distance) C4'-P energy: -71.618 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -71.838 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -84.992 Dist. restrs. and SS energy: 11.511 (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: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1478.188341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.188341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.805407 (E_RNA) where: Base-Base interactions energy: -1048.222 where: short stacking energy: -448.241 Base-Backbone interact. energy: 1.233 local terms energy: -432.816319 where: bonds (distance) C4'-P energy: -77.716 bonds (distance) P-C4' energy: -74.851 flat angles C4'-P-C4' energy: -87.968 flat angles P-C4'-P energy: -62.897 tors. eta vs tors. theta energy: -129.385 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1456.970935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.970935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.733734 (E_RNA) where: Base-Base interactions energy: -1027.667 where: short stacking energy: -423.361 Base-Backbone interact. energy: 0.707 local terms energy: -430.773862 where: bonds (distance) C4'-P energy: -77.715 bonds (distance) P-C4' energy: -85.145 flat angles C4'-P-C4' energy: -86.866 flat angles P-C4'-P energy: -58.454 tors. eta vs tors. theta energy: -122.594 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1419.428563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.428563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.049292 (E_RNA) where: Base-Base interactions energy: -999.780 where: short stacking energy: -412.578 Base-Backbone interact. energy: -1.609 local terms energy: -419.659611 where: bonds (distance) C4'-P energy: -77.766 bonds (distance) P-C4' energy: -73.148 flat angles C4'-P-C4' energy: -91.514 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -119.274 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: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1362.083866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.083866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.326457 (E_RNA) where: Base-Base interactions energy: -978.759 where: short stacking energy: -402.584 Base-Backbone interact. energy: 2.220 local terms energy: -390.787485 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -81.992 flat angles P-C4'-P energy: -57.912 tors. eta vs tors. theta energy: -118.310 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1354.022633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.022633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.608203 (E_RNA) where: Base-Base interactions energy: -967.534 where: short stacking energy: -398.567 Base-Backbone interact. energy: 0.118 local terms energy: -388.192301 where: bonds (distance) C4'-P energy: -71.191 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -84.532 flat angles P-C4'-P energy: -49.736 tors. eta vs tors. theta energy: -119.175 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: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1269.725446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.725446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.757448 (E_RNA) where: Base-Base interactions energy: -886.161 where: short stacking energy: -365.607 Base-Backbone interact. energy: -4.026 local terms energy: -383.570981 where: bonds (distance) C4'-P energy: -71.011 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -78.600 flat angles P-C4'-P energy: -56.737 tors. eta vs tors. theta energy: -110.657 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: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1249.682104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.682104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.770638 (E_RNA) where: Base-Base interactions energy: -880.744 where: short stacking energy: -348.934 Base-Backbone interact. energy: -3.144 local terms energy: -373.882892 where: bonds (distance) C4'-P energy: -70.198 bonds (distance) P-C4' energy: -74.188 flat angles C4'-P-C4' energy: -69.607 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -105.140 Dist. restrs. and SS energy: 8.089 (S_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: 198 Temperature: 1.250000 Total energy: -1201.231597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.231597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.097824 (E_RNA) where: Base-Base interactions energy: -872.010 where: short stacking energy: -354.167 Base-Backbone interact. energy: 3.993 local terms energy: -340.080731 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -76.053 flat angles P-C4'-P energy: -47.697 tors. eta vs tors. theta energy: -99.263 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1098.379695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.379695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.215078 (E_RNA) where: Base-Base interactions energy: -793.291 where: short stacking energy: -314.295 Base-Backbone interact. energy: 8.112 local terms energy: -326.036356 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -67.922 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -92.452 Dist. restrs. and SS energy: 12.835 (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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1063.041750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.041750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.189608 (E_RNA) where: Base-Base interactions energy: -787.296 where: short stacking energy: -292.297 Base-Backbone interact. energy: -3.167 local terms energy: -279.726275 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -79.153 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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1505.272062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.272062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.784667 (E_RNA) where: Base-Base interactions energy: -1082.330 where: short stacking energy: -456.912 Base-Backbone interact. energy: -1.788 local terms energy: -423.666714 where: bonds (distance) C4'-P energy: -73.177 bonds (distance) P-C4' energy: -76.731 flat angles C4'-P-C4' energy: -84.429 flat angles P-C4'-P energy: -60.660 tors. eta vs tors. theta energy: -128.669 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1456.589992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.589992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.780797 (E_RNA) where: Base-Base interactions energy: -1032.410 where: short stacking energy: -413.284 Base-Backbone interact. energy: -2.012 local terms energy: -423.358264 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -76.646 flat angles C4'-P-C4' energy: -89.318 flat angles P-C4'-P energy: -65.827 tors. eta vs tors. theta energy: -117.228 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1401.058013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.058013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.043371 (E_RNA) where: Base-Base interactions energy: -988.182 where: short stacking energy: -418.441 Base-Backbone interact. energy: -0.704 local terms energy: -413.157515 where: bonds (distance) C4'-P energy: -77.572 bonds (distance) P-C4' energy: -71.465 flat angles C4'-P-C4' energy: -87.547 flat angles P-C4'-P energy: -59.004 tors. eta vs tors. theta energy: -117.570 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1358.828900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.828900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.507841 (E_RNA) where: Base-Base interactions energy: -962.122 where: short stacking energy: -388.537 Base-Backbone interact. energy: 3.848 local terms energy: -404.234051 where: bonds (distance) C4'-P energy: -68.762 bonds (distance) P-C4' energy: -73.031 flat angles C4'-P-C4' energy: -83.584 flat angles P-C4'-P energy: -62.409 tors. eta vs tors. theta energy: -116.447 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: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1352.270993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.270993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.871991 (E_RNA) where: Base-Base interactions energy: -979.235 where: short stacking energy: -386.581 Base-Backbone interact. energy: -1.492 local terms energy: -372.144541 where: bonds (distance) C4'-P energy: -60.754 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -79.933 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: -111.920 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1263.024249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.024249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.178956 (E_RNA) where: Base-Base interactions energy: -911.386 where: short stacking energy: -370.790 Base-Backbone interact. energy: 2.104 local terms energy: -362.896526 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -69.460 flat angles C4'-P-C4' energy: -86.442 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -107.776 Dist. restrs. and SS energy: 9.155 (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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1228.551588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.551588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.581004 (E_RNA) where: Base-Base interactions energy: -888.600 where: short stacking energy: -367.599 Base-Backbone interact. energy: -1.829 local terms energy: -343.151588 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -70.831 flat angles C4'-P-C4' energy: -64.057 flat angles P-C4'-P energy: -49.132 tors. eta vs tors. theta energy: -106.530 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1227.346517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.346517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.685879 (E_RNA) where: Base-Base interactions energy: -848.436 where: short stacking energy: -354.181 Base-Backbone interact. energy: -4.319 local terms energy: -384.930613 where: bonds (distance) C4'-P energy: -72.511 bonds (distance) P-C4' energy: -72.537 flat angles C4'-P-C4' energy: -78.908 flat angles P-C4'-P energy: -53.308 tors. eta vs tors. theta energy: -107.666 Dist. restrs. and SS energy: 10.339 (S_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: 199 Temperature: 1.300000 Total energy: -1104.862199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.862199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.497892 (E_RNA) where: Base-Base interactions energy: -791.053 where: short stacking energy: -317.373 Base-Backbone interact. energy: -0.559 local terms energy: -324.886014 where: bonds (distance) C4'-P energy: -67.903 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -57.817 tors. eta vs tors. theta energy: -80.035 Dist. restrs. and SS energy: 11.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1083.814061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.814061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.674929 (E_RNA) where: Base-Base interactions energy: -788.233 where: short stacking energy: -310.284 Base-Backbone interact. energy: 2.389 local terms energy: -303.830714 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -69.547 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -80.567 Dist. restrs. and SS energy: 5.861 (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: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1492.113715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.113715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.105989 (E_RNA) where: Base-Base interactions energy: -1059.646 where: short stacking energy: -442.648 Base-Backbone interact. energy: 0.035 local terms energy: -435.495298 where: bonds (distance) C4'-P energy: -72.487 bonds (distance) P-C4' energy: -79.273 flat angles C4'-P-C4' energy: -90.034 flat angles P-C4'-P energy: -66.835 tors. eta vs tors. theta energy: -126.867 Dist. restrs. and SS energy: 2.992 (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: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1449.579754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.579754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.212704 (E_RNA) where: Base-Base interactions energy: -1029.598 where: short stacking energy: -412.096 Base-Backbone interact. energy: -2.237 local terms energy: -418.378062 where: bonds (distance) C4'-P energy: -74.619 bonds (distance) P-C4' energy: -79.243 flat angles C4'-P-C4' energy: -83.339 flat angles P-C4'-P energy: -67.874 tors. eta vs tors. theta energy: -113.305 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1395.048561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.048561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.139280 (E_RNA) where: Base-Base interactions energy: -982.315 where: short stacking energy: -378.551 Base-Backbone interact. energy: 4.768 local terms energy: -422.591968 where: bonds (distance) C4'-P energy: -77.437 bonds (distance) P-C4' energy: -79.130 flat angles C4'-P-C4' energy: -86.684 flat angles P-C4'-P energy: -62.706 tors. eta vs tors. theta energy: -116.636 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: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1360.167934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.167934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.291512 (E_RNA) where: Base-Base interactions energy: -954.690 where: short stacking energy: -393.363 Base-Backbone interact. energy: 0.116 local terms energy: -408.718254 where: bonds (distance) C4'-P energy: -66.194 bonds (distance) P-C4' energy: -82.140 flat angles C4'-P-C4' energy: -80.305 flat angles P-C4'-P energy: -58.664 tors. eta vs tors. theta energy: -121.416 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1340.542420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.542420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.608621 (E_RNA) where: Base-Base interactions energy: -938.236 where: short stacking energy: -386.068 Base-Backbone interact. energy: -1.371 local terms energy: -403.000860 where: bonds (distance) C4'-P energy: -70.920 bonds (distance) P-C4' energy: -76.256 flat angles C4'-P-C4' energy: -84.141 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -115.869 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: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1243.980740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.980740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.680875 (E_RNA) where: Base-Base interactions energy: -896.268 where: short stacking energy: -355.829 Base-Backbone interact. energy: 3.391 local terms energy: -356.803816 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -65.139 flat angles C4'-P-C4' energy: -80.027 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -98.986 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1235.742901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.742901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.008040 (E_RNA) where: Base-Base interactions energy: -872.944 where: short stacking energy: -356.591 Base-Backbone interact. energy: -2.285 local terms energy: -362.779918 where: bonds (distance) C4'-P energy: -61.834 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -78.504 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -112.616 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1204.101564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.101564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.752785 (E_RNA) where: Base-Base interactions energy: -863.088 where: short stacking energy: -347.504 Base-Backbone interact. energy: -0.863 local terms energy: -346.802044 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -69.084 flat angles C4'-P-C4' energy: -78.943 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -102.880 Dist. restrs. and SS energy: 6.651 (S_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: 200 Temperature: 1.300000 Total energy: -1122.936025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.936025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.302738 (E_RNA) where: Base-Base interactions energy: -816.629 where: short stacking energy: -322.366 Base-Backbone interact. energy: 1.106 local terms energy: -312.779924 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -68.281 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -74.481 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1052.176202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.176202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.097325 (E_RNA) where: Base-Base interactions energy: -759.522 where: short stacking energy: -299.062 Base-Backbone interact. energy: 5.469 local terms energy: -311.043574 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -65.830 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -82.905 Dist. restrs. and SS energy: 12.921 (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: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1489.336693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.336693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.195217 (E_RNA) where: Base-Base interactions energy: -1056.067 where: short stacking energy: -434.758 Base-Backbone interact. energy: -2.088 local terms energy: -434.039883 where: bonds (distance) C4'-P energy: -70.103 bonds (distance) P-C4' energy: -75.666 flat angles C4'-P-C4' energy: -87.613 flat angles P-C4'-P energy: -67.021 tors. eta vs tors. theta energy: -133.637 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1439.930496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.930496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.625153 (E_RNA) where: Base-Base interactions energy: -1018.240 where: short stacking energy: -411.784 Base-Backbone interact. energy: -0.884 local terms energy: -421.501000 where: bonds (distance) C4'-P energy: -80.331 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -88.439 flat angles P-C4'-P energy: -64.080 tors. eta vs tors. theta energy: -118.902 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: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1402.643557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.643557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.820606 (E_RNA) where: Base-Base interactions energy: -1004.592 where: short stacking energy: -405.989 Base-Backbone interact. energy: 1.293 local terms energy: -403.521795 where: bonds (distance) C4'-P energy: -64.043 bonds (distance) P-C4' energy: -71.815 flat angles C4'-P-C4' energy: -91.440 flat angles P-C4'-P energy: -55.452 tors. eta vs tors. theta energy: -120.772 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1364.311907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.311907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.787057 (E_RNA) where: Base-Base interactions energy: -969.084 where: short stacking energy: -395.635 Base-Backbone interact. energy: 4.426 local terms energy: -401.129630 where: bonds (distance) C4'-P energy: -63.335 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -89.775 flat angles P-C4'-P energy: -55.390 tors. eta vs tors. theta energy: -119.773 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1279.959039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.959039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.214961 (E_RNA) where: Base-Base interactions energy: -912.558 where: short stacking energy: -370.419 Base-Backbone interact. energy: -1.265 local terms energy: -370.391512 where: bonds (distance) C4'-P energy: -71.355 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -77.041 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -109.538 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: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1266.255751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.255751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.204081 (E_RNA) where: Base-Base interactions energy: -890.856 where: short stacking energy: -361.923 Base-Backbone interact. energy: -4.681 local terms energy: -380.667468 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -74.200 flat angles C4'-P-C4' energy: -84.189 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -108.266 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1234.164020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.164020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.041654 (E_RNA) where: Base-Base interactions energy: -857.589 where: short stacking energy: -341.090 Base-Backbone interact. energy: -2.557 local terms energy: -378.895342 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -74.756 flat angles C4'-P-C4' energy: -78.035 flat angles P-C4'-P energy: -58.170 tors. eta vs tors. theta energy: -107.948 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1183.107565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.107565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.483084 (E_RNA) where: Base-Base interactions energy: -857.040 where: short stacking energy: -336.544 Base-Backbone interact. energy: -1.755 local terms energy: -332.688222 where: bonds (distance) C4'-P energy: -77.267 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -69.835 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -96.242 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1114.163199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.163199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.218628 (E_RNA) where: Base-Base interactions energy: -772.159 where: short stacking energy: -308.144 Base-Backbone interact. energy: 1.007 local terms energy: -361.066863 where: bonds (distance) C4'-P energy: -64.593 bonds (distance) P-C4' energy: -71.726 flat angles C4'-P-C4' energy: -83.410 flat angles P-C4'-P energy: -55.020 tors. eta vs tors. theta energy: -86.318 Dist. restrs. and SS energy: 18.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1128.774847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.774847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.089724 (E_RNA) where: Base-Base interactions energy: -810.444 where: short stacking energy: -321.626 Base-Backbone interact. energy: -3.093 local terms energy: -319.552203 where: bonds (distance) C4'-P energy: -66.674 bonds (distance) P-C4' energy: -69.373 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -84.632 Dist. restrs. and SS energy: 4.315 (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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1477.086729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.086729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.231893 (E_RNA) where: Base-Base interactions energy: -1042.181 where: short stacking energy: -444.955 Base-Backbone interact. energy: -2.212 local terms energy: -434.838309 where: bonds (distance) C4'-P energy: -69.490 bonds (distance) P-C4' energy: -79.754 flat angles C4'-P-C4' energy: -87.832 flat angles P-C4'-P energy: -65.944 tors. eta vs tors. theta energy: -131.818 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1444.547846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.547846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.439318 (E_RNA) where: Base-Base interactions energy: -1016.286 where: short stacking energy: -416.110 Base-Backbone interact. energy: -2.484 local terms energy: -426.669805 where: bonds (distance) C4'-P energy: -74.841 bonds (distance) P-C4' energy: -82.978 flat angles C4'-P-C4' energy: -84.841 flat angles P-C4'-P energy: -65.650 tors. eta vs tors. theta energy: -118.360 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1392.267771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.267771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.148447 (E_RNA) where: Base-Base interactions energy: -989.685 where: short stacking energy: -400.454 Base-Backbone interact. energy: 5.858 local terms energy: -412.321352 where: bonds (distance) C4'-P energy: -73.934 bonds (distance) P-C4' energy: -76.465 flat angles C4'-P-C4' energy: -87.414 flat angles P-C4'-P energy: -56.034 tors. eta vs tors. theta energy: -118.475 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: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1393.096411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.096411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.039002 (E_RNA) where: Base-Base interactions energy: -977.957 where: short stacking energy: -417.106 Base-Backbone interact. energy: 2.114 local terms energy: -418.196344 where: bonds (distance) C4'-P energy: -75.743 bonds (distance) P-C4' energy: -75.031 flat angles C4'-P-C4' energy: -88.273 flat angles P-C4'-P energy: -57.735 tors. eta vs tors. theta energy: -121.413 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1265.145945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.145945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.887388 (E_RNA) where: Base-Base interactions energy: -898.834 where: short stacking energy: -369.493 Base-Backbone interact. energy: -2.295 local terms energy: -372.758333 where: bonds (distance) C4'-P energy: -74.647 bonds (distance) P-C4' energy: -81.750 flat angles C4'-P-C4' energy: -67.784 flat angles P-C4'-P energy: -50.282 tors. eta vs tors. theta energy: -98.296 Dist. restrs. and SS energy: 8.741 (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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1249.372677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.372677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.483683 (E_RNA) where: Base-Base interactions energy: -870.447 where: short stacking energy: -344.569 Base-Backbone interact. energy: -1.503 local terms energy: -383.533967 where: bonds (distance) C4'-P energy: -69.483 bonds (distance) P-C4' energy: -75.255 flat angles C4'-P-C4' energy: -84.222 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -111.470 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1210.483917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.483917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.599306 (E_RNA) where: Base-Base interactions energy: -880.723 where: short stacking energy: -363.963 Base-Backbone interact. energy: -1.671 local terms energy: -341.205687 where: bonds (distance) C4'-P energy: -70.460 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -72.657 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -108.374 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1203.592851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.592851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.729906 (E_RNA) where: Base-Base interactions energy: -882.980 where: short stacking energy: -349.817 Base-Backbone interact. energy: -1.343 local terms energy: -323.406346 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -63.976 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -104.410 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1128.192686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.192686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.301820 (E_RNA) where: Base-Base interactions energy: -826.351 where: short stacking energy: -332.146 Base-Backbone interact. energy: -1.989 local terms energy: -306.961425 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -79.288 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -88.886 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1044.670355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.670355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.790173 (E_RNA) where: Base-Base interactions energy: -723.580 where: short stacking energy: -287.896 Base-Backbone interact. energy: -1.083 local terms energy: -338.127871 where: bonds (distance) C4'-P energy: -62.872 bonds (distance) P-C4' energy: -78.593 flat angles C4'-P-C4' energy: -72.871 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -77.190 Dist. restrs. and SS energy: 18.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1497.245112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.245112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.940429 (E_RNA) where: Base-Base interactions energy: -1053.692 where: short stacking energy: -439.192 Base-Backbone interact. energy: -2.304 local terms energy: -443.944598 where: bonds (distance) C4'-P energy: -74.089 bonds (distance) P-C4' energy: -88.332 flat angles C4'-P-C4' energy: -88.227 flat angles P-C4'-P energy: -64.439 tors. eta vs tors. theta energy: -128.857 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: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1440.412794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.412794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.190967 (E_RNA) where: Base-Base interactions energy: -1021.687 where: short stacking energy: -412.460 Base-Backbone interact. energy: 1.254 local terms energy: -420.757807 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -82.380 flat angles C4'-P-C4' energy: -88.696 flat angles P-C4'-P energy: -61.597 tors. eta vs tors. theta energy: -121.941 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1385.796509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.796509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.088751 (E_RNA) where: Base-Base interactions energy: -976.489 where: short stacking energy: -395.825 Base-Backbone interact. energy: 3.023 local terms energy: -415.622797 where: bonds (distance) C4'-P energy: -81.123 bonds (distance) P-C4' energy: -77.749 flat angles C4'-P-C4' energy: -79.310 flat angles P-C4'-P energy: -58.555 tors. eta vs tors. theta energy: -118.886 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: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1388.720890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.720890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.200607 (E_RNA) where: Base-Base interactions energy: -993.534 where: short stacking energy: -418.302 Base-Backbone interact. energy: 0.034 local terms energy: -395.701219 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -71.355 flat angles C4'-P-C4' energy: -88.540 flat angles P-C4'-P energy: -52.786 tors. eta vs tors. theta energy: -124.995 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1282.874289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.874289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.319666 (E_RNA) where: Base-Base interactions energy: -922.479 where: short stacking energy: -381.343 Base-Backbone interact. energy: 3.714 local terms energy: -370.554286 where: bonds (distance) C4'-P energy: -65.909 bonds (distance) P-C4' energy: -67.085 flat angles C4'-P-C4' energy: -88.144 flat angles P-C4'-P energy: -47.676 tors. eta vs tors. theta energy: -101.741 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1253.707310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.707310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.110842 (E_RNA) where: Base-Base interactions energy: -875.610 where: short stacking energy: -374.635 Base-Backbone interact. energy: -1.206 local terms energy: -383.295489 where: bonds (distance) C4'-P energy: -73.790 bonds (distance) P-C4' energy: -73.701 flat angles C4'-P-C4' energy: -82.350 flat angles P-C4'-P energy: -44.765 tors. eta vs tors. theta energy: -108.689 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1224.363692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.363692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.940043 (E_RNA) where: Base-Base interactions energy: -888.613 where: short stacking energy: -362.032 Base-Backbone interact. energy: 3.904 local terms energy: -343.230424 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -69.330 flat angles C4'-P-C4' energy: -77.083 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -105.732 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: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1211.286883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.286883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.566606 (E_RNA) where: Base-Base interactions energy: -861.108 where: short stacking energy: -354.241 Base-Backbone interact. energy: 2.844 local terms energy: -356.302025 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -77.971 flat angles C4'-P-C4' energy: -71.587 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -103.707 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: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1119.349060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.349060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.995778 (E_RNA) where: Base-Base interactions energy: -825.559 where: short stacking energy: -339.734 Base-Backbone interact. energy: 3.162 local terms energy: -304.598866 where: bonds (distance) C4'-P energy: -60.775 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -69.811 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -86.992 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1049.686564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.686564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.068207 (E_RNA) where: Base-Base interactions energy: -745.640 where: short stacking energy: -288.629 Base-Backbone interact. energy: -1.230 local terms energy: -318.198388 where: bonds (distance) C4'-P energy: -70.458 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -61.507 tors. eta vs tors. theta energy: -69.160 Dist. restrs. and SS energy: 15.382 (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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1502.257657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.257657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.250323 (E_RNA) where: Base-Base interactions energy: -1046.260 where: short stacking energy: -444.389 Base-Backbone interact. energy: -0.942 local terms energy: -458.048747 where: bonds (distance) C4'-P energy: -86.713 bonds (distance) P-C4' energy: -83.673 flat angles C4'-P-C4' energy: -89.587 flat angles P-C4'-P energy: -64.689 tors. eta vs tors. theta energy: -133.388 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1444.847300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.847300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.596272 (E_RNA) where: Base-Base interactions energy: -990.303 where: short stacking energy: -415.710 Base-Backbone interact. energy: -2.366 local terms energy: -452.928000 where: bonds (distance) C4'-P energy: -83.016 bonds (distance) P-C4' energy: -85.065 flat angles C4'-P-C4' energy: -94.830 flat angles P-C4'-P energy: -67.417 tors. eta vs tors. theta energy: -122.599 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1378.162392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.162392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.036573 (E_RNA) where: Base-Base interactions energy: -979.836 where: short stacking energy: -392.299 Base-Backbone interact. energy: -1.697 local terms energy: -399.502967 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -72.046 flat angles C4'-P-C4' energy: -94.199 flat angles P-C4'-P energy: -56.641 tors. eta vs tors. theta energy: -110.274 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1386.109748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.109748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.755527 (E_RNA) where: Base-Base interactions energy: -979.712 where: short stacking energy: -405.544 Base-Backbone interact. energy: -2.048 local terms energy: -404.996047 where: bonds (distance) C4'-P energy: -77.020 bonds (distance) P-C4' energy: -63.795 flat angles C4'-P-C4' energy: -90.402 flat angles P-C4'-P energy: -50.923 tors. eta vs tors. theta energy: -122.856 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1280.072304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.072304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.253316 (E_RNA) where: Base-Base interactions energy: -899.072 where: short stacking energy: -363.762 Base-Backbone interact. energy: -3.824 local terms energy: -383.358032 where: bonds (distance) C4'-P energy: -72.919 bonds (distance) P-C4' energy: -75.638 flat angles C4'-P-C4' energy: -80.187 flat angles P-C4'-P energy: -54.384 tors. eta vs tors. theta energy: -100.231 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1273.339104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.339104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.073302 (E_RNA) where: Base-Base interactions energy: -911.232 where: short stacking energy: -363.443 Base-Backbone interact. energy: 3.103 local terms energy: -370.943621 where: bonds (distance) C4'-P energy: -71.810 bonds (distance) P-C4' energy: -66.000 flat angles C4'-P-C4' energy: -75.741 flat angles P-C4'-P energy: -51.873 tors. eta vs tors. theta energy: -105.520 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1208.093083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.093083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.449455 (E_RNA) where: Base-Base interactions energy: -879.805 where: short stacking energy: -364.905 Base-Backbone interact. energy: -2.547 local terms energy: -337.097795 where: bonds (distance) C4'-P energy: -63.038 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -66.445 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -95.068 Dist. restrs. and SS energy: 11.356 (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: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1195.806492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.806492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.997450 (E_RNA) where: Base-Base interactions energy: -875.563 where: short stacking energy: -352.406 Base-Backbone interact. energy: -2.144 local terms energy: -323.290197 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -72.973 flat angles C4'-P-C4' energy: -65.015 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -97.060 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1141.096480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.096480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.348176 (E_RNA) where: Base-Base interactions energy: -791.158 where: short stacking energy: -305.829 Base-Backbone interact. energy: 6.068 local terms energy: -359.258345 where: bonds (distance) C4'-P energy: -71.587 bonds (distance) P-C4' energy: -75.527 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -90.370 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1009.584483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.584483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.172659 (E_RNA) where: Base-Base interactions energy: -742.996 where: short stacking energy: -293.219 Base-Backbone interact. energy: -1.667 local terms energy: -277.508960 where: bonds (distance) C4'-P energy: -65.382 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -80.464 Dist. restrs. and SS energy: 12.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1471.146955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.146955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.197166 (E_RNA) where: Base-Base interactions energy: -1030.713 where: short stacking energy: -415.024 Base-Backbone interact. energy: -2.779 local terms energy: -439.704494 where: bonds (distance) C4'-P energy: -75.626 bonds (distance) P-C4' energy: -85.162 flat angles C4'-P-C4' energy: -92.347 flat angles P-C4'-P energy: -68.359 tors. eta vs tors. theta energy: -118.210 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1469.830530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.830530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.886027 (E_RNA) where: Base-Base interactions energy: -1051.161 where: short stacking energy: -425.488 Base-Backbone interact. energy: -3.972 local terms energy: -415.752489 where: bonds (distance) C4'-P energy: -69.326 bonds (distance) P-C4' energy: -80.813 flat angles C4'-P-C4' energy: -84.355 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -123.090 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1392.828489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.828489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.652013 (E_RNA) where: Base-Base interactions energy: -1004.730 where: short stacking energy: -400.029 Base-Backbone interact. energy: 1.006 local terms energy: -391.927710 where: bonds (distance) C4'-P energy: -74.184 bonds (distance) P-C4' energy: -64.533 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -62.329 tors. eta vs tors. theta energy: -120.569 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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1370.995732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.995732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.994701 (E_RNA) where: Base-Base interactions energy: -965.267 where: short stacking energy: -408.301 Base-Backbone interact. energy: -1.920 local terms energy: -406.808273 where: bonds (distance) C4'-P energy: -68.261 bonds (distance) P-C4' energy: -75.735 flat angles C4'-P-C4' energy: -81.665 flat angles P-C4'-P energy: -60.389 tors. eta vs tors. theta energy: -120.758 Dist. restrs. and SS energy: 2.999 (S_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: 205 Temperature: 1.100000 Total energy: -1316.023342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.023342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.383849 (E_RNA) where: Base-Base interactions energy: -930.259 where: short stacking energy: -385.371 Base-Backbone interact. energy: 4.666 local terms energy: -396.790534 where: bonds (distance) C4'-P energy: -72.232 bonds (distance) P-C4' energy: -81.134 flat angles C4'-P-C4' energy: -73.884 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -115.806 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1281.429773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.429773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.959333 (E_RNA) where: Base-Base interactions energy: -915.517 where: short stacking energy: -364.725 Base-Backbone interact. energy: -2.081 local terms energy: -368.361655 where: bonds (distance) C4'-P energy: -72.183 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -74.302 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -97.517 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1228.493368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.493368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.403673 (E_RNA) where: Base-Base interactions energy: -890.920 where: short stacking energy: -351.225 Base-Backbone interact. energy: -0.657 local terms energy: -339.826903 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -75.486 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -105.302 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: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1191.846577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.846577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.862435 (E_RNA) where: Base-Base interactions energy: -864.638 where: short stacking energy: -331.939 Base-Backbone interact. energy: -1.951 local terms energy: -328.273962 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -78.372 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -87.254 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: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1172.963297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.963297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.895201 (E_RNA) where: Base-Base interactions energy: -853.457 where: short stacking energy: -335.172 Base-Backbone interact. energy: 4.020 local terms energy: -327.458355 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -105.064 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: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1038.707969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.707969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.146985 (E_RNA) where: Base-Base interactions energy: -751.046 where: short stacking energy: -291.541 Base-Backbone interact. energy: -1.028 local terms energy: -301.073306 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -73.940 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -74.045 Dist. restrs. and SS energy: 14.439 (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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1488.156742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.156742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.359973 (E_RNA) where: Base-Base interactions energy: -1047.745 where: short stacking energy: -434.425 Base-Backbone interact. energy: -2.867 local terms energy: -438.748356 where: bonds (distance) C4'-P energy: -79.591 bonds (distance) P-C4' energy: -83.405 flat angles C4'-P-C4' energy: -83.299 flat angles P-C4'-P energy: -66.321 tors. eta vs tors. theta energy: -126.132 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: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1480.966866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.966866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.822203 (E_RNA) where: Base-Base interactions energy: -1034.841 where: short stacking energy: -440.136 Base-Backbone interact. energy: -2.167 local terms energy: -446.814669 where: bonds (distance) C4'-P energy: -79.694 bonds (distance) P-C4' energy: -86.081 flat angles C4'-P-C4' energy: -93.935 flat angles P-C4'-P energy: -58.425 tors. eta vs tors. theta energy: -128.680 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1434.720577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.720577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.644220 (E_RNA) where: Base-Base interactions energy: -1000.157 where: short stacking energy: -417.481 Base-Backbone interact. energy: -2.225 local terms energy: -435.261616 where: bonds (distance) C4'-P energy: -76.743 bonds (distance) P-C4' energy: -74.616 flat angles C4'-P-C4' energy: -88.330 flat angles P-C4'-P energy: -67.226 tors. eta vs tors. theta energy: -128.348 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: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1370.751519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.751519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.531850 (E_RNA) where: Base-Base interactions energy: -986.243 where: short stacking energy: -408.668 Base-Backbone interact. energy: 5.448 local terms energy: -392.736876 where: bonds (distance) C4'-P energy: -69.553 bonds (distance) P-C4' energy: -73.758 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -52.005 tors. eta vs tors. theta energy: -116.632 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1306.496509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.496509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.330551 (E_RNA) where: Base-Base interactions energy: -920.827 where: short stacking energy: -383.355 Base-Backbone interact. energy: -0.726 local terms energy: -391.777441 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -77.289 flat angles C4'-P-C4' energy: -82.718 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -109.500 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1273.024425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.024425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.967570 (E_RNA) where: Base-Base interactions energy: -906.979 where: short stacking energy: -372.803 Base-Backbone interact. energy: 4.205 local terms energy: -376.193414 where: bonds (distance) C4'-P energy: -66.589 bonds (distance) P-C4' energy: -74.349 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -110.325 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: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1223.671902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.671902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.332675 (E_RNA) where: Base-Base interactions energy: -866.002 where: short stacking energy: -348.444 Base-Backbone interact. energy: -2.073 local terms energy: -362.257771 where: bonds (distance) C4'-P energy: -66.442 bonds (distance) P-C4' energy: -68.382 flat angles C4'-P-C4' energy: -76.999 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -100.001 Dist. restrs. and SS energy: 6.661 (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: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1183.867765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.867765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.850728 (E_RNA) where: Base-Base interactions energy: -846.443 where: short stacking energy: -338.462 Base-Backbone interact. energy: -0.623 local terms energy: -341.784237 where: bonds (distance) C4'-P energy: -64.045 bonds (distance) P-C4' energy: -71.084 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -89.655 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1126.361709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.361709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.768950 (E_RNA) where: Base-Base interactions energy: -806.157 where: short stacking energy: -317.463 Base-Backbone interact. energy: 3.132 local terms energy: -327.744226 where: bonds (distance) C4'-P energy: -75.483 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -69.542 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -74.933 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: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1064.507851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.507851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.001779 (E_RNA) where: Base-Base interactions energy: -774.601 where: short stacking energy: -308.881 Base-Backbone interact. energy: -1.949 local terms energy: -296.451850 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -62.446 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -83.845 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1480.218153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.218153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.980121 (E_RNA) where: Base-Base interactions energy: -1041.663 where: short stacking energy: -417.051 Base-Backbone interact. energy: -0.132 local terms energy: -439.184866 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -89.658 flat angles C4'-P-C4' energy: -93.020 flat angles P-C4'-P energy: -72.424 tors. eta vs tors. theta energy: -116.074 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1480.268393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.268393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.647345 (E_RNA) where: Base-Base interactions energy: -1026.792 where: short stacking energy: -427.023 Base-Backbone interact. energy: -1.747 local terms energy: -454.108863 where: bonds (distance) C4'-P energy: -79.793 bonds (distance) P-C4' energy: -81.552 flat angles C4'-P-C4' energy: -94.335 flat angles P-C4'-P energy: -67.641 tors. eta vs tors. theta energy: -130.788 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1416.642284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.642284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.714262 (E_RNA) where: Base-Base interactions energy: -1004.925 where: short stacking energy: -412.882 Base-Backbone interact. energy: 4.435 local terms energy: -418.224618 where: bonds (distance) C4'-P energy: -68.649 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -87.529 flat angles P-C4'-P energy: -67.788 tors. eta vs tors. theta energy: -122.398 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1381.089121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.089121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.721540 (E_RNA) where: Base-Base interactions energy: -976.978 where: short stacking energy: -393.875 Base-Backbone interact. energy: 1.025 local terms energy: -406.768006 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -72.698 flat angles C4'-P-C4' energy: -88.335 flat angles P-C4'-P energy: -58.841 tors. eta vs tors. theta energy: -116.247 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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1273.601628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.601628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.921771 (E_RNA) where: Base-Base interactions energy: -912.580 where: short stacking energy: -371.814 Base-Backbone interact. energy: 0.158 local terms energy: -373.500012 where: bonds (distance) C4'-P energy: -77.430 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -74.536 flat angles P-C4'-P energy: -58.817 tors. eta vs tors. theta energy: -103.177 Dist. restrs. and SS energy: 12.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1259.377369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.377369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.153224 (E_RNA) where: Base-Base interactions energy: -909.197 where: short stacking energy: -373.119 Base-Backbone interact. energy: 1.472 local terms energy: -357.427945 where: bonds (distance) C4'-P energy: -63.563 bonds (distance) P-C4' energy: -65.397 flat angles C4'-P-C4' energy: -83.858 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -103.087 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: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1225.207047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.207047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.840702 (E_RNA) where: Base-Base interactions energy: -883.330 where: short stacking energy: -362.945 Base-Backbone interact. energy: 2.205 local terms energy: -349.715372 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -65.593 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -51.239 tors. eta vs tors. theta energy: -98.696 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1197.655522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.655522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.516242 (E_RNA) where: Base-Base interactions energy: -848.624 where: short stacking energy: -354.022 Base-Backbone interact. energy: 1.936 local terms energy: -356.828793 where: bonds (distance) C4'-P energy: -70.041 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -79.718 flat angles P-C4'-P energy: -55.642 tors. eta vs tors. theta energy: -95.259 Dist. restrs. and SS energy: 5.861 (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: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1145.140391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.140391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.116721 (E_RNA) where: Base-Base interactions energy: -837.761 where: short stacking energy: -331.587 Base-Backbone interact. energy: -1.965 local terms energy: -307.390635 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -64.714 flat angles P-C4'-P energy: -45.770 tors. eta vs tors. theta energy: -84.850 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1013.966059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.966059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.948703 (E_RNA) where: Base-Base interactions energy: -744.505 where: short stacking energy: -286.766 Base-Backbone interact. energy: 4.345 local terms energy: -283.788367 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -74.637 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1482.886667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.886667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.990002 (E_RNA) where: Base-Base interactions energy: -1051.584 where: short stacking energy: -435.359 Base-Backbone interact. energy: -3.133 local terms energy: -430.272784 where: bonds (distance) C4'-P energy: -72.314 bonds (distance) P-C4' energy: -76.649 flat angles C4'-P-C4' energy: -91.443 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -125.630 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1451.778077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.778077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.726074 (E_RNA) where: Base-Base interactions energy: -1055.643 where: short stacking energy: -434.008 Base-Backbone interact. energy: -2.171 local terms energy: -394.912320 where: bonds (distance) C4'-P energy: -61.193 bonds (distance) P-C4' energy: -74.088 flat angles C4'-P-C4' energy: -82.292 flat angles P-C4'-P energy: -62.937 tors. eta vs tors. theta energy: -114.402 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1428.170288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.170288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.193392 (E_RNA) where: Base-Base interactions energy: -1000.113 where: short stacking energy: -416.142 Base-Backbone interact. energy: -1.585 local terms energy: -430.494965 where: bonds (distance) C4'-P energy: -69.780 bonds (distance) P-C4' energy: -73.300 flat angles C4'-P-C4' energy: -89.722 flat angles P-C4'-P energy: -67.952 tors. eta vs tors. theta energy: -129.742 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1357.806609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.806609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.047467 (E_RNA) where: Base-Base interactions energy: -964.950 where: short stacking energy: -375.816 Base-Backbone interact. energy: 4.954 local terms energy: -400.051211 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -85.109 flat angles C4'-P-C4' energy: -88.577 flat angles P-C4'-P energy: -62.785 tors. eta vs tors. theta energy: -117.144 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1305.505180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.505180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.668903 (E_RNA) where: Base-Base interactions energy: -932.377 where: short stacking energy: -384.391 Base-Backbone interact. energy: 0.900 local terms energy: -378.192075 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -79.744 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -52.682 tors. eta vs tors. theta energy: -104.321 Dist. restrs. and SS energy: 4.164 (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: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1288.901551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.901551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.823028 (E_RNA) where: Base-Base interactions energy: -926.526 where: short stacking energy: -386.537 Base-Backbone interact. energy: -0.304 local terms energy: -368.992901 where: bonds (distance) C4'-P energy: -74.281 bonds (distance) P-C4' energy: -65.762 flat angles C4'-P-C4' energy: -75.339 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -99.314 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1220.197379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.197379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.493898 (E_RNA) where: Base-Base interactions energy: -863.421 where: short stacking energy: -350.157 Base-Backbone interact. energy: 3.122 local terms energy: -372.195061 where: bonds (distance) C4'-P energy: -71.439 bonds (distance) P-C4' energy: -69.089 flat angles C4'-P-C4' energy: -80.422 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -101.442 Dist. restrs. and SS energy: 12.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1213.723806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.723806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.460082 (E_RNA) where: Base-Base interactions energy: -870.905 where: short stacking energy: -335.064 Base-Backbone interact. energy: 0.746 local terms energy: -347.301458 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -62.177 flat angles C4'-P-C4' energy: -73.878 flat angles P-C4'-P energy: -55.901 tors. eta vs tors. theta energy: -95.198 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: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1146.412066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.412066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.655861 (E_RNA) where: Base-Base interactions energy: -821.210 where: short stacking energy: -326.288 Base-Backbone interact. energy: 1.115 local terms energy: -332.561176 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -75.353 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1001.975672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.975672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.095233 (E_RNA) where: Base-Base interactions energy: -740.749 where: short stacking energy: -290.517 Base-Backbone interact. energy: 3.006 local terms energy: -278.352337 where: bonds (distance) C4'-P energy: -66.243 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -77.032 Dist. restrs. and SS energy: 14.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1491.880152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.880152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.365942 (E_RNA) where: Base-Base interactions energy: -1058.036 where: short stacking energy: -448.033 Base-Backbone interact. energy: 0.424 local terms energy: -436.753807 where: bonds (distance) C4'-P energy: -77.545 bonds (distance) P-C4' energy: -80.722 flat angles C4'-P-C4' energy: -92.968 flat angles P-C4'-P energy: -52.530 tors. eta vs tors. theta energy: -132.989 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1448.658153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.658153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.844380 (E_RNA) where: Base-Base interactions energy: -1025.145 where: short stacking energy: -414.608 Base-Backbone interact. energy: -2.781 local terms energy: -421.918722 where: bonds (distance) C4'-P energy: -76.749 bonds (distance) P-C4' energy: -80.870 flat angles C4'-P-C4' energy: -86.927 flat angles P-C4'-P energy: -59.782 tors. eta vs tors. theta energy: -117.591 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1418.022546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.022546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.244261 (E_RNA) where: Base-Base interactions energy: -988.179 where: short stacking energy: -416.300 Base-Backbone interact. energy: -2.978 local terms energy: -431.087319 where: bonds (distance) C4'-P energy: -75.561 bonds (distance) P-C4' energy: -73.548 flat angles C4'-P-C4' energy: -86.475 flat angles P-C4'-P energy: -69.080 tors. eta vs tors. theta energy: -126.422 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1358.140052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.140052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.730668 (E_RNA) where: Base-Base interactions energy: -951.079 where: short stacking energy: -382.436 Base-Backbone interact. energy: -2.390 local terms energy: -408.260925 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -73.498 flat angles C4'-P-C4' energy: -87.601 flat angles P-C4'-P energy: -60.329 tors. eta vs tors. theta energy: -111.287 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1310.569431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.569431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.546220 (E_RNA) where: Base-Base interactions energy: -927.776 where: short stacking energy: -378.958 Base-Backbone interact. energy: 3.083 local terms energy: -388.853449 where: bonds (distance) C4'-P energy: -74.762 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -83.859 flat angles P-C4'-P energy: -60.022 tors. eta vs tors. theta energy: -105.405 Dist. restrs. and SS energy: 2.977 (S_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: 209 Temperature: 1.150000 Total energy: -1281.815996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.815996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.142644 (E_RNA) where: Base-Base interactions energy: -909.635 where: short stacking energy: -365.781 Base-Backbone interact. energy: 4.020 local terms energy: -380.527913 where: bonds (distance) C4'-P energy: -72.147 bonds (distance) P-C4' energy: -70.411 flat angles C4'-P-C4' energy: -69.605 flat angles P-C4'-P energy: -66.259 tors. eta vs tors. theta energy: -102.106 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1218.730420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.730420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.933362 (E_RNA) where: Base-Base interactions energy: -868.046 where: short stacking energy: -346.935 Base-Backbone interact. energy: 0.237 local terms energy: -358.125140 where: bonds (distance) C4'-P energy: -68.381 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -74.319 flat angles P-C4'-P energy: -53.970 tors. eta vs tors. theta energy: -101.991 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1215.413925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.413925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.751005 (E_RNA) where: Base-Base interactions energy: -859.911 where: short stacking energy: -341.144 Base-Backbone interact. energy: -2.493 local terms energy: -361.347126 where: bonds (distance) C4'-P energy: -63.972 bonds (distance) P-C4' energy: -74.184 flat angles C4'-P-C4' energy: -75.136 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -102.968 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1166.444719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.444719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.978077 (E_RNA) where: Base-Base interactions energy: -821.995 where: short stacking energy: -320.800 Base-Backbone interact. energy: -2.150 local terms energy: -345.832861 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -74.185 flat angles C4'-P-C4' energy: -83.059 flat angles P-C4'-P energy: -48.876 tors. eta vs tors. theta energy: -86.433 Dist. restrs. and SS energy: 3.533 (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: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1045.389372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.389372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.714419 (E_RNA) where: Base-Base interactions energy: -756.536 where: short stacking energy: -306.154 Base-Backbone interact. energy: -1.728 local terms energy: -302.450067 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -82.523 Dist. restrs. and SS energy: 15.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1504.306031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.306031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.423206 (E_RNA) where: Base-Base interactions energy: -1060.820 where: short stacking energy: -452.349 Base-Backbone interact. energy: -2.228 local terms energy: -443.375189 where: bonds (distance) C4'-P energy: -87.478 bonds (distance) P-C4' energy: -80.647 flat angles C4'-P-C4' energy: -93.248 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -127.880 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1460.630803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.630803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.391089 (E_RNA) where: Base-Base interactions energy: -1014.674 where: short stacking energy: -420.110 Base-Backbone interact. energy: 1.940 local terms energy: -448.657769 where: bonds (distance) C4'-P energy: -74.852 bonds (distance) P-C4' energy: -88.721 flat angles C4'-P-C4' energy: -89.888 flat angles P-C4'-P energy: -63.090 tors. eta vs tors. theta energy: -132.107 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1413.642959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.642959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.890272 (E_RNA) where: Base-Base interactions energy: -987.252 where: short stacking energy: -412.328 Base-Backbone interact. energy: 1.193 local terms energy: -428.831402 where: bonds (distance) C4'-P energy: -67.960 bonds (distance) P-C4' energy: -85.418 flat angles C4'-P-C4' energy: -90.635 flat angles P-C4'-P energy: -61.713 tors. eta vs tors. theta energy: -123.106 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1384.566415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.566415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.132983 (E_RNA) where: Base-Base interactions energy: -983.279 where: short stacking energy: -397.101 Base-Backbone interact. energy: 1.588 local terms energy: -404.441647 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -72.562 flat angles C4'-P-C4' energy: -87.285 flat angles P-C4'-P energy: -69.727 tors. eta vs tors. theta energy: -119.453 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1304.093778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.093778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.503203 (E_RNA) where: Base-Base interactions energy: -907.061 where: short stacking energy: -350.141 Base-Backbone interact. energy: -1.921 local terms energy: -400.521328 where: bonds (distance) C4'-P energy: -80.800 bonds (distance) P-C4' energy: -81.770 flat angles C4'-P-C4' energy: -86.820 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -107.153 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1287.327526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.327526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.783745 (E_RNA) where: Base-Base interactions energy: -922.515 where: short stacking energy: -361.386 Base-Backbone interact. energy: -0.844 local terms energy: -370.424561 where: bonds (distance) C4'-P energy: -74.007 bonds (distance) P-C4' energy: -65.178 flat angles C4'-P-C4' energy: -77.011 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -106.219 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. 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: -1241.440827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.440827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.323610 (E_RNA) where: Base-Base interactions energy: -886.845 where: short stacking energy: -350.301 Base-Backbone interact. energy: -2.688 local terms energy: -354.789913 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -68.440 flat angles C4'-P-C4' energy: -69.584 flat angles P-C4'-P energy: -54.480 tors. eta vs tors. theta energy: -105.917 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1192.726601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.726601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.184365 (E_RNA) where: Base-Base interactions energy: -848.505 where: short stacking energy: -323.445 Base-Backbone interact. energy: 3.351 local terms energy: -355.031011 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -72.191 flat angles C4'-P-C4' energy: -76.269 flat angles P-C4'-P energy: -56.822 tors. eta vs tors. theta energy: -87.849 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1177.605617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.605617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.975169 (E_RNA) where: Base-Base interactions energy: -849.008 where: short stacking energy: -339.487 Base-Backbone interact. energy: -0.874 local terms energy: -334.093009 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -99.642 Dist. restrs. and SS energy: 6.370 (S_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: 210 Temperature: 1.350000 Total energy: -1060.970595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.970595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.534128 (E_RNA) where: Base-Base interactions energy: -751.253 where: short stacking energy: -305.576 Base-Backbone interact. energy: -0.725 local terms energy: -319.556115 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -90.113 Dist. restrs. and SS energy: 10.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1479.439045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.439045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.265978 (E_RNA) where: Base-Base interactions energy: -1027.790 where: short stacking energy: -426.022 Base-Backbone interact. energy: -1.351 local terms energy: -452.124532 where: bonds (distance) C4'-P energy: -81.406 bonds (distance) P-C4' energy: -83.736 flat angles C4'-P-C4' energy: -94.953 flat angles P-C4'-P energy: -64.160 tors. eta vs tors. theta energy: -127.870 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1452.615598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.615598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.402224 (E_RNA) where: Base-Base interactions energy: -1023.971 where: short stacking energy: -435.309 Base-Backbone interact. energy: -0.836 local terms energy: -429.595208 where: bonds (distance) C4'-P energy: -73.766 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -99.853 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -129.983 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1427.821078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.821078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.906576 (E_RNA) where: Base-Base interactions energy: -995.348 where: short stacking energy: -427.992 Base-Backbone interact. energy: -2.550 local terms energy: -431.009050 where: bonds (distance) C4'-P energy: -70.776 bonds (distance) P-C4' energy: -87.936 flat angles C4'-P-C4' energy: -92.869 flat angles P-C4'-P energy: -52.005 tors. eta vs tors. theta energy: -127.423 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1366.160948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.160948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.390298 (E_RNA) where: Base-Base interactions energy: -969.829 where: short stacking energy: -406.438 Base-Backbone interact. energy: 0.727 local terms energy: -401.288067 where: bonds (distance) C4'-P energy: -78.482 bonds (distance) P-C4' energy: -74.305 flat angles C4'-P-C4' energy: -84.316 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -119.510 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1293.296099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.296099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.545832 (E_RNA) where: Base-Base interactions energy: -921.834 where: short stacking energy: -382.232 Base-Backbone interact. energy: -1.630 local terms energy: -380.081695 where: bonds (distance) C4'-P energy: -77.675 bonds (distance) P-C4' energy: -64.993 flat angles C4'-P-C4' energy: -82.701 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -103.364 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: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1269.305003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.305003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.628101 (E_RNA) where: Base-Base interactions energy: -924.394 where: short stacking energy: -353.634 Base-Backbone interact. energy: -1.409 local terms energy: -350.825241 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -76.958 flat angles C4'-P-C4' energy: -69.099 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -95.041 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1235.532878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.532878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.777374 (E_RNA) where: Base-Base interactions energy: -874.633 where: short stacking energy: -354.103 Base-Backbone interact. energy: -4.994 local terms energy: -358.150568 where: bonds (distance) C4'-P energy: -64.970 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -72.427 flat angles P-C4'-P energy: -59.071 tors. eta vs tors. theta energy: -97.320 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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1191.603312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.603312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.948401 (E_RNA) where: Base-Base interactions energy: -849.791 where: short stacking energy: -319.202 Base-Backbone interact. energy: -3.451 local terms energy: -347.706213 where: bonds (distance) C4'-P energy: -76.554 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -80.042 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -80.919 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1138.814028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.814028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.601892 (E_RNA) where: Base-Base interactions energy: -805.244 where: short stacking energy: -322.463 Base-Backbone interact. energy: -3.314 local terms energy: -334.044085 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -63.484 flat angles C4'-P-C4' energy: -79.082 flat angles P-C4'-P energy: -47.415 tors. eta vs tors. theta energy: -89.952 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1054.109658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.109658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.001114 (E_RNA) where: Base-Base interactions energy: -734.477 where: short stacking energy: -296.518 Base-Backbone interact. energy: -0.783 local terms energy: -333.741228 where: bonds (distance) C4'-P energy: -70.158 bonds (distance) P-C4' energy: -71.768 flat angles C4'-P-C4' energy: -68.878 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -80.930 Dist. restrs. and SS energy: 14.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1485.584152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.584152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.261132 (E_RNA) where: Base-Base interactions energy: -1044.289 where: short stacking energy: -444.497 Base-Backbone interact. energy: -2.698 local terms energy: -441.274599 where: bonds (distance) C4'-P energy: -77.030 bonds (distance) P-C4' energy: -74.647 flat angles C4'-P-C4' energy: -90.268 flat angles P-C4'-P energy: -68.521 tors. eta vs tors. theta energy: -130.808 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1443.250231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.250231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.873719 (E_RNA) where: Base-Base interactions energy: -1013.815 where: short stacking energy: -405.509 Base-Backbone interact. energy: -4.950 local terms energy: -425.107960 where: bonds (distance) C4'-P energy: -75.173 bonds (distance) P-C4' energy: -81.767 flat angles C4'-P-C4' energy: -85.853 flat angles P-C4'-P energy: -56.576 tors. eta vs tors. theta energy: -125.739 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1415.940824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.940824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.705240 (E_RNA) where: Base-Base interactions energy: -999.104 where: short stacking energy: -391.183 Base-Backbone interact. energy: 1.382 local terms energy: -418.982796 where: bonds (distance) C4'-P energy: -76.683 bonds (distance) P-C4' energy: -74.278 flat angles C4'-P-C4' energy: -84.877 flat angles P-C4'-P energy: -59.916 tors. eta vs tors. theta energy: -123.229 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1349.744956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.744956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.158894 (E_RNA) where: Base-Base interactions energy: -948.081 where: short stacking energy: -370.515 Base-Backbone interact. energy: -1.265 local terms energy: -401.813208 where: bonds (distance) C4'-P energy: -81.855 bonds (distance) P-C4' energy: -71.580 flat angles C4'-P-C4' energy: -83.956 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -118.394 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1308.985937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.985937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.977740 (E_RNA) where: Base-Base interactions energy: -956.104 where: short stacking energy: -385.994 Base-Backbone interact. energy: -2.767 local terms energy: -354.107540 where: bonds (distance) C4'-P energy: -61.365 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -75.693 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -103.302 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1262.562825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.562825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.245967 (E_RNA) where: Base-Base interactions energy: -883.275 where: short stacking energy: -358.202 Base-Backbone interact. energy: -0.845 local terms energy: -383.125062 where: bonds (distance) C4'-P energy: -71.030 bonds (distance) P-C4' energy: -75.234 flat angles C4'-P-C4' energy: -78.138 flat angles P-C4'-P energy: -61.700 tors. eta vs tors. theta energy: -97.023 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1264.877745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.877745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.770320 (E_RNA) where: Base-Base interactions energy: -904.348 where: short stacking energy: -382.250 Base-Backbone interact. energy: -2.356 local terms energy: -365.066656 where: bonds (distance) C4'-P energy: -70.900 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -83.453 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -108.327 Dist. restrs. and SS energy: 6.893 (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: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1211.568914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.568914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.981414 (E_RNA) where: Base-Base interactions energy: -860.895 where: short stacking energy: -329.423 Base-Backbone interact. energy: -1.504 local terms energy: -355.582784 where: bonds (distance) C4'-P energy: -64.061 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -79.547 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -100.277 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1182.961078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.961078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.727859 (E_RNA) where: Base-Base interactions energy: -830.871 where: short stacking energy: -330.735 Base-Backbone interact. energy: -2.743 local terms energy: -360.114011 where: bonds (distance) C4'-P energy: -64.927 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -76.750 flat angles P-C4'-P energy: -54.616 tors. eta vs tors. theta energy: -91.903 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1083.498828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.498828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.552521 (E_RNA) where: Base-Base interactions energy: -785.338 where: short stacking energy: -310.525 Base-Backbone interact. energy: -1.101 local terms energy: -311.113004 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -65.215 flat angles C4'-P-C4' energy: -68.782 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -92.424 Dist. restrs. and SS energy: 14.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1499.740063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.740063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.009891 (E_RNA) where: Base-Base interactions energy: -1058.095 where: short stacking energy: -449.113 Base-Backbone interact. energy: -0.567 local terms energy: -444.347967 where: bonds (distance) C4'-P energy: -77.745 bonds (distance) P-C4' energy: -80.949 flat angles C4'-P-C4' energy: -85.800 flat angles P-C4'-P energy: -70.245 tors. eta vs tors. theta energy: -129.608 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1444.165904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.165904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.037089 (E_RNA) where: Base-Base interactions energy: -1025.852 where: short stacking energy: -424.153 Base-Backbone interact. energy: -3.061 local terms energy: -418.124333 where: bonds (distance) C4'-P energy: -77.583 bonds (distance) P-C4' energy: -73.291 flat angles C4'-P-C4' energy: -85.471 flat angles P-C4'-P energy: -60.057 tors. eta vs tors. theta energy: -121.722 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1411.743548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.743548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.721967 (E_RNA) where: Base-Base interactions energy: -1003.651 where: short stacking energy: -415.076 Base-Backbone interact. energy: -2.515 local terms energy: -406.556272 where: bonds (distance) C4'-P energy: -70.220 bonds (distance) P-C4' energy: -84.268 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -54.671 tors. eta vs tors. theta energy: -116.519 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1354.442675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.442675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.460816 (E_RNA) where: Base-Base interactions energy: -938.104 where: short stacking energy: -392.648 Base-Backbone interact. energy: -0.605 local terms energy: -417.752285 where: bonds (distance) C4'-P energy: -77.723 bonds (distance) P-C4' energy: -75.926 flat angles C4'-P-C4' energy: -77.156 flat angles P-C4'-P energy: -63.591 tors. eta vs tors. theta energy: -123.357 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: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1339.943841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.943841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.061560 (E_RNA) where: Base-Base interactions energy: -974.654 where: short stacking energy: -383.320 Base-Backbone interact. energy: 1.508 local terms energy: -369.915580 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -70.268 flat angles C4'-P-C4' energy: -82.600 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -111.897 Dist. restrs. and SS energy: 3.118 (S_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: 213 Temperature: 1.150000 Total energy: -1263.621806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.621806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.196957 (E_RNA) where: Base-Base interactions energy: -906.983 where: short stacking energy: -377.085 Base-Backbone interact. energy: -1.433 local terms energy: -358.780399 where: bonds (distance) C4'-P energy: -58.266 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -79.127 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -103.471 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1225.426919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.426919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.603948 (E_RNA) where: Base-Base interactions energy: -880.028 where: short stacking energy: -359.596 Base-Backbone interact. energy: -1.074 local terms energy: -353.501965 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -72.896 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -99.733 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1228.520603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.520603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.587832 (E_RNA) where: Base-Base interactions energy: -880.342 where: short stacking energy: -363.132 Base-Backbone interact. energy: -1.043 local terms energy: -360.203362 where: bonds (distance) C4'-P energy: -64.794 bonds (distance) P-C4' energy: -74.059 flat angles C4'-P-C4' energy: -75.696 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -101.418 Dist. restrs. and SS energy: 13.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1201.378672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.378672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.545570 (E_RNA) where: Base-Base interactions energy: -860.979 where: short stacking energy: -336.187 Base-Backbone interact. energy: -0.278 local terms energy: -344.288002 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -67.669 flat angles C4'-P-C4' energy: -85.193 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -90.289 Dist. restrs. and SS energy: 4.167 (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: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1066.848859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.848859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.838066 (E_RNA) where: Base-Base interactions energy: -745.767 where: short stacking energy: -292.251 Base-Backbone interact. energy: -2.445 local terms energy: -327.625883 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -67.683 flat angles C4'-P-C4' energy: -77.152 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -84.233 Dist. restrs. and SS energy: 8.989 (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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1484.589101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.120480 (E_RNA) where: Base-Base interactions energy: -1049.803 where: short stacking energy: -439.408 Base-Backbone interact. energy: -0.050 local terms energy: -437.266872 where: bonds (distance) C4'-P energy: -78.217 bonds (distance) P-C4' energy: -69.268 flat angles C4'-P-C4' energy: -93.037 flat angles P-C4'-P energy: -64.217 tors. eta vs tors. theta energy: -132.528 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: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1459.022217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.022217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.492023 (E_RNA) where: Base-Base interactions energy: -1027.434 where: short stacking energy: -434.184 Base-Backbone interact. energy: -0.362 local terms energy: -433.695849 where: bonds (distance) C4'-P energy: -71.370 bonds (distance) P-C4' energy: -77.555 flat angles C4'-P-C4' energy: -91.401 flat angles P-C4'-P energy: -63.271 tors. eta vs tors. theta energy: -130.099 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: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1377.600014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.600014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.613752 (E_RNA) where: Base-Base interactions energy: -974.306 where: short stacking energy: -400.125 Base-Backbone interact. energy: -3.443 local terms energy: -402.864709 where: bonds (distance) C4'-P energy: -71.670 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -84.812 flat angles P-C4'-P energy: -63.532 tors. eta vs tors. theta energy: -117.999 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1418.888948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.888948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.144547 (E_RNA) where: Base-Base interactions energy: -1017.637 where: short stacking energy: -408.040 Base-Backbone interact. energy: -2.845 local terms energy: -399.662307 where: bonds (distance) C4'-P energy: -68.657 bonds (distance) P-C4' energy: -63.602 flat angles C4'-P-C4' energy: -92.134 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -121.919 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1355.905691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.905691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.380019 (E_RNA) where: Base-Base interactions energy: -969.664 where: short stacking energy: -383.750 Base-Backbone interact. energy: -0.142 local terms energy: -386.573595 where: bonds (distance) C4'-P energy: -67.224 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -84.736 flat angles P-C4'-P energy: -53.887 tors. eta vs tors. theta energy: -113.501 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1275.119940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.119940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.409835 (E_RNA) where: Base-Base interactions energy: -905.899 where: short stacking energy: -356.301 Base-Backbone interact. energy: -3.337 local terms energy: -368.173795 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -70.477 flat angles C4'-P-C4' energy: -85.916 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -108.612 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1217.620635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.620635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.207965 (E_RNA) where: Base-Base interactions energy: -877.876 where: short stacking energy: -355.400 Base-Backbone interact. energy: -1.382 local terms energy: -343.949688 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -78.616 flat angles C4'-P-C4' energy: -68.120 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -99.570 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1166.143100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.143100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.535186 (E_RNA) where: Base-Base interactions energy: -865.360 where: short stacking energy: -339.623 Base-Backbone interact. energy: 5.759 local terms energy: -318.933968 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -72.095 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -97.324 Dist. restrs. and SS energy: 12.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1202.262901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.262901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.623988 (E_RNA) where: Base-Base interactions energy: -855.621 where: short stacking energy: -345.858 Base-Backbone interact. energy: -2.260 local terms energy: -352.743226 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -87.036 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -100.106 Dist. restrs. and SS energy: 8.361 (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: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1053.707899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.707899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.097207 (E_RNA) where: Base-Base interactions energy: -744.300 where: short stacking energy: -282.736 Base-Backbone interact. energy: -1.860 local terms energy: -322.936739 where: bonds (distance) C4'-P energy: -58.062 bonds (distance) P-C4' energy: -66.905 flat angles C4'-P-C4' energy: -73.813 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -77.593 Dist. restrs. and SS energy: 15.389 (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: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1460.372977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.372977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.119593 (E_RNA) where: Base-Base interactions energy: -1024.976 where: short stacking energy: -428.641 Base-Backbone interact. energy: -1.885 local terms energy: -436.259130 where: bonds (distance) C4'-P energy: -81.099 bonds (distance) P-C4' energy: -68.573 flat angles C4'-P-C4' energy: -91.519 flat angles P-C4'-P energy: -66.013 tors. eta vs tors. theta energy: -129.056 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: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1472.464967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.464967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.828497 (E_RNA) where: Base-Base interactions energy: -1059.648 where: short stacking energy: -423.673 Base-Backbone interact. energy: -1.663 local terms energy: -413.517806 where: bonds (distance) C4'-P energy: -61.131 bonds (distance) P-C4' energy: -75.649 flat angles C4'-P-C4' energy: -89.769 flat angles P-C4'-P energy: -63.841 tors. eta vs tors. theta energy: -123.127 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: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1400.984985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.984985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.504636 (E_RNA) where: Base-Base interactions energy: -989.530 where: short stacking energy: -412.888 Base-Backbone interact. energy: -5.594 local terms energy: -408.380479 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -83.210 flat angles C4'-P-C4' energy: -79.904 flat angles P-C4'-P energy: -61.168 tors. eta vs tors. theta energy: -114.394 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: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1395.160781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.160781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.880564 (E_RNA) where: Base-Base interactions energy: -976.431 where: short stacking energy: -408.078 Base-Backbone interact. energy: -1.152 local terms energy: -418.297691 where: bonds (distance) C4'-P energy: -65.171 bonds (distance) P-C4' energy: -79.440 flat angles C4'-P-C4' energy: -87.282 flat angles P-C4'-P energy: -61.442 tors. eta vs tors. theta energy: -124.963 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: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1340.335873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.335873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.045106 (E_RNA) where: Base-Base interactions energy: -948.839 where: short stacking energy: -387.441 Base-Backbone interact. energy: -1.751 local terms energy: -390.454986 where: bonds (distance) C4'-P energy: -70.298 bonds (distance) P-C4' energy: -74.653 flat angles C4'-P-C4' energy: -80.698 flat angles P-C4'-P energy: -58.081 tors. eta vs tors. theta energy: -106.725 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1267.699043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.699043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.982104 (E_RNA) where: Base-Base interactions energy: -881.311 where: short stacking energy: -373.650 Base-Backbone interact. energy: -2.027 local terms energy: -391.643814 where: bonds (distance) C4'-P energy: -64.444 bonds (distance) P-C4' energy: -73.882 flat angles C4'-P-C4' energy: -82.954 flat angles P-C4'-P energy: -67.573 tors. eta vs tors. theta energy: -102.791 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1218.777715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.777715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.048773 (E_RNA) where: Base-Base interactions energy: -873.445 where: short stacking energy: -360.231 Base-Backbone interact. energy: -0.883 local terms energy: -348.721183 where: bonds (distance) C4'-P energy: -56.056 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -76.837 flat angles P-C4'-P energy: -50.058 tors. eta vs tors. theta energy: -98.143 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1234.357228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.357228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.598993 (E_RNA) where: Base-Base interactions energy: -877.817 where: short stacking energy: -347.651 Base-Backbone interact. energy: -2.389 local terms energy: -361.393010 where: bonds (distance) C4'-P energy: -68.790 bonds (distance) P-C4' energy: -65.359 flat angles C4'-P-C4' energy: -74.284 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -110.908 Dist. restrs. and SS energy: 7.242 (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: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1148.052715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.052715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.502220 (E_RNA) where: Base-Base interactions energy: -831.965 where: short stacking energy: -335.444 Base-Backbone interact. energy: 4.911 local terms energy: -329.448942 where: bonds (distance) C4'-P energy: -66.138 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -96.791 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1023.624304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.624304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.334089 (E_RNA) where: Base-Base interactions energy: -730.039 where: short stacking energy: -298.270 Base-Backbone interact. energy: 0.839 local terms energy: -311.134087 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -58.765 flat angles C4'-P-C4' energy: -69.837 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -88.534 Dist. restrs. and SS energy: 16.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1488.388071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.388071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.967401 (E_RNA) where: Base-Base interactions energy: -1062.702 where: short stacking energy: -437.247 Base-Backbone interact. energy: -1.258 local terms energy: -427.007342 where: bonds (distance) C4'-P energy: -73.046 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -89.978 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -124.798 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1456.889946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.889946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.849802 (E_RNA) where: Base-Base interactions energy: -1033.863 where: short stacking energy: -422.594 Base-Backbone interact. energy: -1.113 local terms energy: -424.873801 where: bonds (distance) C4'-P energy: -77.851 bonds (distance) P-C4' energy: -79.691 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -62.647 tors. eta vs tors. theta energy: -127.945 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1418.532989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.532989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.460234 (E_RNA) where: Base-Base interactions energy: -1000.550 where: short stacking energy: -422.807 Base-Backbone interact. energy: -1.102 local terms energy: -419.808315 where: bonds (distance) C4'-P energy: -72.226 bonds (distance) P-C4' energy: -76.176 flat angles C4'-P-C4' energy: -83.877 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -125.282 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1420.213451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.213451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.328109 (E_RNA) where: Base-Base interactions energy: -988.014 where: short stacking energy: -401.622 Base-Backbone interact. energy: -2.718 local terms energy: -430.596243 where: bonds (distance) C4'-P energy: -76.077 bonds (distance) P-C4' energy: -82.504 flat angles C4'-P-C4' energy: -85.949 flat angles P-C4'-P energy: -68.103 tors. eta vs tors. theta energy: -117.963 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: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1318.480898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.480898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.561213 (E_RNA) where: Base-Base interactions energy: -943.007 where: short stacking energy: -378.542 Base-Backbone interact. energy: -2.546 local terms energy: -374.008995 where: bonds (distance) C4'-P energy: -58.567 bonds (distance) P-C4' energy: -81.973 flat angles C4'-P-C4' energy: -81.153 flat angles P-C4'-P energy: -50.666 tors. eta vs tors. theta energy: -101.651 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1254.774646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.774646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.048690 (E_RNA) where: Base-Base interactions energy: -896.975 where: short stacking energy: -372.283 Base-Backbone interact. energy: -3.760 local terms energy: -357.314184 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -64.807 flat angles C4'-P-C4' energy: -76.300 flat angles P-C4'-P energy: -51.947 tors. eta vs tors. theta energy: -104.969 Dist. restrs. and SS energy: 3.274 (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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1243.406635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.406635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.381259 (E_RNA) where: Base-Base interactions energy: -856.034 where: short stacking energy: -349.138 Base-Backbone interact. energy: -1.766 local terms energy: -391.580559 where: bonds (distance) C4'-P energy: -78.267 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -85.667 flat angles P-C4'-P energy: -59.155 tors. eta vs tors. theta energy: -104.533 Dist. restrs. and SS energy: 5.975 (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: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1170.954242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.954242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.954284 (E_RNA) where: Base-Base interactions energy: -847.890 where: short stacking energy: -333.369 Base-Backbone interact. energy: 6.598 local terms energy: -335.662303 where: bonds (distance) C4'-P energy: -68.958 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -68.685 flat angles P-C4'-P energy: -58.939 tors. eta vs tors. theta energy: -87.097 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1179.021495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.021495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.798864 (E_RNA) where: Base-Base interactions energy: -855.168 where: short stacking energy: -338.666 Base-Backbone interact. energy: -3.809 local terms energy: -325.822443 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -102.851 Dist. restrs. and SS energy: 5.777 (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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1082.962225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.962225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.389871 (E_RNA) where: Base-Base interactions energy: -781.929 where: short stacking energy: -306.465 Base-Backbone interact. energy: -3.078 local terms energy: -310.383013 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -78.791 flat angles P-C4'-P energy: -50.537 tors. eta vs tors. theta energy: -86.154 Dist. restrs. and SS energy: 12.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1488.230275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.230275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.615083 (E_RNA) where: Base-Base interactions energy: -1057.851 where: short stacking energy: -455.262 Base-Backbone interact. energy: 0.690 local terms energy: -432.453709 where: bonds (distance) C4'-P energy: -78.537 bonds (distance) P-C4' energy: -73.782 flat angles C4'-P-C4' energy: -87.330 flat angles P-C4'-P energy: -63.016 tors. eta vs tors. theta energy: -129.789 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: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1461.593033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.593033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.854724 (E_RNA) where: Base-Base interactions energy: -1021.877 where: short stacking energy: -424.307 Base-Backbone interact. energy: -0.126 local terms energy: -441.851674 where: bonds (distance) C4'-P energy: -74.577 bonds (distance) P-C4' energy: -73.372 flat angles C4'-P-C4' energy: -94.942 flat angles P-C4'-P energy: -72.348 tors. eta vs tors. theta energy: -126.612 Dist. restrs. and SS energy: 2.262 (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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1401.145123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.145123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.858812 (E_RNA) where: Base-Base interactions energy: -1005.092 where: short stacking energy: -413.566 Base-Backbone interact. energy: -0.809 local terms energy: -403.957491 where: bonds (distance) C4'-P energy: -75.997 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -82.041 flat angles P-C4'-P energy: -61.314 tors. eta vs tors. theta energy: -122.373 Dist. restrs. and SS energy: 8.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1385.316223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.316223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.855318 (E_RNA) where: Base-Base interactions energy: -975.040 where: short stacking energy: -402.284 Base-Backbone interact. energy: -2.857 local terms energy: -408.957466 where: bonds (distance) C4'-P energy: -80.000 bonds (distance) P-C4' energy: -70.382 flat angles C4'-P-C4' energy: -85.271 flat angles P-C4'-P energy: -55.057 tors. eta vs tors. theta energy: -118.247 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1327.718494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.718494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.438934 (E_RNA) where: Base-Base interactions energy: -952.679 where: short stacking energy: -375.424 Base-Backbone interact. energy: -1.729 local terms energy: -374.030264 where: bonds (distance) C4'-P energy: -67.897 bonds (distance) P-C4' energy: -80.299 flat angles C4'-P-C4' energy: -85.289 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -96.278 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: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1300.621732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.621732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.305012 (E_RNA) where: Base-Base interactions energy: -928.379 where: short stacking energy: -395.959 Base-Backbone interact. energy: 0.471 local terms energy: -379.396791 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -88.236 flat angles P-C4'-P energy: -55.328 tors. eta vs tors. theta energy: -112.324 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1256.913129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.913129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.387879 (E_RNA) where: Base-Base interactions energy: -894.115 where: short stacking energy: -362.643 Base-Backbone interact. energy: -1.799 local terms energy: -365.473705 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -68.528 flat angles C4'-P-C4' energy: -81.386 flat angles P-C4'-P energy: -53.627 tors. eta vs tors. theta energy: -102.554 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: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1169.648376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.648376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.877383 (E_RNA) where: Base-Base interactions energy: -846.274 where: short stacking energy: -346.279 Base-Backbone interact. energy: 2.218 local terms energy: -339.821682 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -78.669 flat angles P-C4'-P energy: -52.467 tors. eta vs tors. theta energy: -98.782 Dist. restrs. and SS energy: 14.229 (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: 217 Temperature: 1.300000 Total energy: -1154.571685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.571685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.701257 (E_RNA) where: Base-Base interactions energy: -831.943 where: short stacking energy: -324.907 Base-Backbone interact. energy: 2.048 local terms energy: -328.806353 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -51.155 tors. eta vs tors. theta energy: -104.674 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1060.524705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.524705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.604415 (E_RNA) where: Base-Base interactions energy: -756.968 where: short stacking energy: -307.598 Base-Backbone interact. energy: 0.524 local terms energy: -315.160188 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -68.524 flat angles C4'-P-C4' energy: -72.027 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -82.060 Dist. restrs. and SS energy: 11.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1459.288943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.288943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.680249 (E_RNA) where: Base-Base interactions energy: -1028.980 where: short stacking energy: -436.779 Base-Backbone interact. energy: -0.686 local terms energy: -432.014278 where: bonds (distance) C4'-P energy: -74.692 bonds (distance) P-C4' energy: -73.239 flat angles C4'-P-C4' energy: -87.510 flat angles P-C4'-P energy: -68.979 tors. eta vs tors. theta energy: -127.595 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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1460.581576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.581576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.719235 (E_RNA) where: Base-Base interactions energy: -1037.983 where: short stacking energy: -421.158 Base-Backbone interact. energy: -2.350 local terms energy: -422.386558 where: bonds (distance) C4'-P energy: -77.281 bonds (distance) P-C4' energy: -77.888 flat angles C4'-P-C4' energy: -86.376 flat angles P-C4'-P energy: -56.075 tors. eta vs tors. theta energy: -124.767 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1425.859710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.859710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.816521 (E_RNA) where: Base-Base interactions energy: -1017.611 where: short stacking energy: -427.307 Base-Backbone interact. energy: 0.715 local terms energy: -409.920929 where: bonds (distance) C4'-P energy: -81.294 bonds (distance) P-C4' energy: -61.502 flat angles C4'-P-C4' energy: -79.960 flat angles P-C4'-P energy: -61.941 tors. eta vs tors. theta energy: -125.224 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1358.506168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.506168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.543808 (E_RNA) where: Base-Base interactions energy: -968.238 where: short stacking energy: -383.717 Base-Backbone interact. energy: 0.918 local terms energy: -394.224711 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -70.710 flat angles C4'-P-C4' energy: -88.804 flat angles P-C4'-P energy: -53.485 tors. eta vs tors. theta energy: -111.691 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1323.775938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.775938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.455631 (E_RNA) where: Base-Base interactions energy: -942.352 where: short stacking energy: -364.838 Base-Backbone interact. energy: -1.001 local terms energy: -381.102906 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -65.610 flat angles C4'-P-C4' energy: -82.877 flat angles P-C4'-P energy: -55.966 tors. eta vs tors. theta energy: -103.572 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1241.546841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.546841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.966855 (E_RNA) where: Base-Base interactions energy: -889.981 where: short stacking energy: -367.924 Base-Backbone interact. energy: -2.200 local terms energy: -352.785918 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -75.973 flat angles C4'-P-C4' energy: -82.288 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -103.593 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: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1243.986254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.986254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.025936 (E_RNA) where: Base-Base interactions energy: -883.251 where: short stacking energy: -347.565 Base-Backbone interact. energy: -2.216 local terms energy: -363.558611 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -74.228 flat angles C4'-P-C4' energy: -81.939 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -103.148 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1184.878772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.878772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.601392 (E_RNA) where: Base-Base interactions energy: -854.856 where: short stacking energy: -334.761 Base-Backbone interact. energy: -3.023 local terms energy: -332.722976 where: bonds (distance) C4'-P energy: -64.983 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -55.757 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1091.246506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.246506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.062034 (E_RNA) where: Base-Base interactions energy: -765.253 where: short stacking energy: -299.462 Base-Backbone interact. energy: -0.659 local terms energy: -332.149779 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -81.174 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1113.850989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.850989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.450121 (E_RNA) where: Base-Base interactions energy: -819.550 where: short stacking energy: -319.182 Base-Backbone interact. energy: 3.216 local terms energy: -305.116282 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -75.688 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -86.579 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1480.534986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.534986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.230505 (E_RNA) where: Base-Base interactions energy: -1039.357 where: short stacking energy: -441.450 Base-Backbone interact. energy: -2.373 local terms energy: -441.500570 where: bonds (distance) C4'-P energy: -77.639 bonds (distance) P-C4' energy: -85.105 flat angles C4'-P-C4' energy: -88.242 flat angles P-C4'-P energy: -62.561 tors. eta vs tors. theta energy: -127.953 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: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1447.662208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.662208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.036743 (E_RNA) where: Base-Base interactions energy: -1018.641 where: short stacking energy: -413.645 Base-Backbone interact. energy: -2.611 local terms energy: -428.785008 where: bonds (distance) C4'-P energy: -80.516 bonds (distance) P-C4' energy: -74.166 flat angles C4'-P-C4' energy: -85.182 flat angles P-C4'-P energy: -64.134 tors. eta vs tors. theta energy: -124.787 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1426.853025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.853025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.991476 (E_RNA) where: Base-Base interactions energy: -1016.294 where: short stacking energy: -420.746 Base-Backbone interact. energy: -2.391 local terms energy: -409.306143 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -83.295 flat angles P-C4'-P energy: -62.119 tors. eta vs tors. theta energy: -119.768 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1396.577191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.577191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.552788 (E_RNA) where: Base-Base interactions energy: -995.216 where: short stacking energy: -402.739 Base-Backbone interact. energy: 4.472 local terms energy: -406.809268 where: bonds (distance) C4'-P energy: -78.869 bonds (distance) P-C4' energy: -73.003 flat angles C4'-P-C4' energy: -84.420 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -115.580 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1298.340433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.340433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.490047 (E_RNA) where: Base-Base interactions energy: -925.797 where: short stacking energy: -364.410 Base-Backbone interact. energy: -1.832 local terms energy: -371.860526 where: bonds (distance) C4'-P energy: -67.938 bonds (distance) P-C4' energy: -65.725 flat angles C4'-P-C4' energy: -74.023 flat angles P-C4'-P energy: -61.154 tors. eta vs tors. theta energy: -103.021 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1243.411179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.411179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.210867 (E_RNA) where: Base-Base interactions energy: -882.603 where: short stacking energy: -348.024 Base-Backbone interact. energy: -3.322 local terms energy: -367.285420 where: bonds (distance) C4'-P energy: -75.905 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -82.439 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -98.875 Dist. restrs. and SS energy: 9.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1234.833551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.833551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.638046 (E_RNA) where: Base-Base interactions energy: -880.246 where: short stacking energy: -356.286 Base-Backbone interact. energy: -3.038 local terms energy: -363.353140 where: bonds (distance) C4'-P energy: -83.171 bonds (distance) P-C4' energy: -66.710 flat angles C4'-P-C4' energy: -75.027 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -95.225 Dist. restrs. and SS energy: 11.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1159.768493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.768493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.952576 (E_RNA) where: Base-Base interactions energy: -804.235 where: short stacking energy: -321.274 Base-Backbone interact. energy: 1.539 local terms energy: -369.256062 where: bonds (distance) C4'-P energy: -67.179 bonds (distance) P-C4' energy: -71.428 flat angles C4'-P-C4' energy: -81.631 flat angles P-C4'-P energy: -52.703 tors. eta vs tors. theta energy: -96.315 Dist. restrs. and SS energy: 12.184 (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: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1151.843449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.843449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.459203 (E_RNA) where: Base-Base interactions energy: -820.800 where: short stacking energy: -318.152 Base-Backbone interact. energy: 1.640 local terms energy: -339.299738 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -70.003 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -54.234 tors. eta vs tors. theta energy: -87.181 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1090.463415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.463415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.810808 (E_RNA) where: Base-Base interactions energy: -760.495 where: short stacking energy: -291.352 Base-Backbone interact. energy: -3.338 local terms energy: -339.977845 where: bonds (distance) C4'-P energy: -71.293 bonds (distance) P-C4' energy: -74.418 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -89.703 Dist. restrs. and SS energy: 13.347 (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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1476.491700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.491700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.615815 (E_RNA) where: Base-Base interactions energy: -1019.447 where: short stacking energy: -433.610 Base-Backbone interact. energy: -1.764 local terms energy: -457.405174 where: bonds (distance) C4'-P energy: -87.592 bonds (distance) P-C4' energy: -86.299 flat angles C4'-P-C4' energy: -91.693 flat angles P-C4'-P energy: -65.257 tors. eta vs tors. theta energy: -126.564 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1458.767907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.767907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.251853 (E_RNA) where: Base-Base interactions energy: -1040.699 where: short stacking energy: -436.408 Base-Backbone interact. energy: -1.987 local terms energy: -420.565735 where: bonds (distance) C4'-P energy: -74.863 bonds (distance) P-C4' energy: -81.471 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -56.627 tors. eta vs tors. theta energy: -126.434 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1445.083527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.083527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.557521 (E_RNA) where: Base-Base interactions energy: -1031.212 where: short stacking energy: -426.759 Base-Backbone interact. energy: -1.527 local terms energy: -413.818193 where: bonds (distance) C4'-P energy: -75.370 bonds (distance) P-C4' energy: -73.471 flat angles C4'-P-C4' energy: -87.030 flat angles P-C4'-P energy: -56.604 tors. eta vs tors. theta energy: -121.343 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1401.359233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.359233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.464097 (E_RNA) where: Base-Base interactions energy: -1005.653 where: short stacking energy: -413.300 Base-Backbone interact. energy: -2.741 local terms energy: -394.070077 where: bonds (distance) C4'-P energy: -75.449 bonds (distance) P-C4' energy: -66.257 flat angles C4'-P-C4' energy: -81.455 flat angles P-C4'-P energy: -55.161 tors. eta vs tors. theta energy: -115.747 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1313.910960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.910960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.614169 (E_RNA) where: Base-Base interactions energy: -933.249 where: short stacking energy: -364.312 Base-Backbone interact. energy: -0.368 local terms energy: -380.996731 where: bonds (distance) C4'-P energy: -81.087 bonds (distance) P-C4' energy: -77.640 flat angles C4'-P-C4' energy: -73.343 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -99.149 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1233.288974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.288974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.674364 (E_RNA) where: Base-Base interactions energy: -878.020 where: short stacking energy: -343.344 Base-Backbone interact. energy: -3.885 local terms energy: -355.768839 where: bonds (distance) C4'-P energy: -62.733 bonds (distance) P-C4' energy: -64.679 flat angles C4'-P-C4' energy: -78.805 flat angles P-C4'-P energy: -55.204 tors. eta vs tors. theta energy: -94.346 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1236.778061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.778061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.317319 (E_RNA) where: Base-Base interactions energy: -886.729 where: short stacking energy: -346.458 Base-Backbone interact. energy: -0.587 local terms energy: -355.001460 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -69.588 flat angles C4'-P-C4' energy: -81.021 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -102.400 Dist. restrs. and SS energy: 5.539 (S_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: 220 Temperature: 1.250000 Total energy: -1169.470199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.470199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.039976 (E_RNA) where: Base-Base interactions energy: -823.113 where: short stacking energy: -327.485 Base-Backbone interact. energy: 1.150 local terms energy: -355.077436 where: bonds (distance) C4'-P energy: -74.856 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -81.339 flat angles P-C4'-P energy: -51.127 tors. eta vs tors. theta energy: -95.711 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1126.567174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.567174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.760852 (E_RNA) where: Base-Base interactions energy: -821.808 where: short stacking energy: -336.320 Base-Backbone interact. energy: 2.009 local terms energy: -315.961538 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -60.690 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -83.719 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1073.738936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.738936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.897639 (E_RNA) where: Base-Base interactions energy: -791.216 where: short stacking energy: -307.721 Base-Backbone interact. energy: -2.614 local terms energy: -290.067704 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -59.104 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -80.208 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1491.434204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.434204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.173393 (E_RNA) where: Base-Base interactions energy: -1048.234 where: short stacking energy: -424.509 Base-Backbone interact. energy: -1.470 local terms energy: -444.469264 where: bonds (distance) C4'-P energy: -69.968 bonds (distance) P-C4' energy: -83.423 flat angles C4'-P-C4' energy: -95.046 flat angles P-C4'-P energy: -64.436 tors. eta vs tors. theta energy: -131.597 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1445.499518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.499518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.212702 (E_RNA) where: Base-Base interactions energy: -1011.706 where: short stacking energy: -419.055 Base-Backbone interact. energy: -2.174 local terms energy: -434.331766 where: bonds (distance) C4'-P energy: -79.311 bonds (distance) P-C4' energy: -80.091 flat angles C4'-P-C4' energy: -96.894 flat angles P-C4'-P energy: -56.793 tors. eta vs tors. theta energy: -121.242 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1396.377348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.377348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.376432 (E_RNA) where: Base-Base interactions energy: -997.907 where: short stacking energy: -401.711 Base-Backbone interact. energy: -0.026 local terms energy: -401.443102 where: bonds (distance) C4'-P energy: -68.454 bonds (distance) P-C4' energy: -74.860 flat angles C4'-P-C4' energy: -87.218 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -112.921 Dist. restrs. and SS energy: 2.999 (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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1394.396266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.396266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.118670 (E_RNA) where: Base-Base interactions energy: -976.588 where: short stacking energy: -413.956 Base-Backbone interact. energy: -1.238 local terms energy: -417.292606 where: bonds (distance) C4'-P energy: -70.777 bonds (distance) P-C4' energy: -70.032 flat angles C4'-P-C4' energy: -97.277 flat angles P-C4'-P energy: -54.754 tors. eta vs tors. theta energy: -124.452 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1317.293481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.293481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.768794 (E_RNA) where: Base-Base interactions energy: -946.449 where: short stacking energy: -369.287 Base-Backbone interact. energy: -2.069 local terms energy: -370.250464 where: bonds (distance) C4'-P energy: -68.150 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -78.030 flat angles P-C4'-P energy: -62.849 tors. eta vs tors. theta energy: -98.791 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1280.843372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.843372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.104957 (E_RNA) where: Base-Base interactions energy: -901.891 where: short stacking energy: -374.239 Base-Backbone interact. energy: -1.561 local terms energy: -385.652892 where: bonds (distance) C4'-P energy: -72.132 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -75.555 flat angles P-C4'-P energy: -56.644 tors. eta vs tors. theta energy: -112.901 Dist. restrs. and SS energy: 8.262 (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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1230.925051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.925051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.812526 (E_RNA) where: Base-Base interactions energy: -883.741 where: short stacking energy: -364.222 Base-Backbone interact. energy: -0.923 local terms energy: -348.148976 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -74.355 flat angles P-C4'-P energy: -57.755 tors. eta vs tors. theta energy: -95.382 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1123.627599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.627599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.086025 (E_RNA) where: Base-Base interactions energy: -810.076 where: short stacking energy: -314.108 Base-Backbone interact. energy: 1.293 local terms energy: -323.302710 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -78.023 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -92.276 Dist. restrs. and SS energy: 8.458 (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: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1146.378127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.378127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.950669 (E_RNA) where: Base-Base interactions energy: -830.425 where: short stacking energy: -332.673 Base-Backbone interact. energy: 0.233 local terms energy: -324.758408 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -66.402 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -96.486 Dist. restrs. and SS energy: 8.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1074.873461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.873461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.809708 (E_RNA) where: Base-Base interactions energy: -760.050 where: short stacking energy: -293.489 Base-Backbone interact. energy: 0.290 local terms energy: -328.050046 where: bonds (distance) C4'-P energy: -78.124 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -83.813 Dist. restrs. and SS energy: 12.936 (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: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1484.984766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.984766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.781588 (E_RNA) where: Base-Base interactions energy: -1049.520 where: short stacking energy: -432.901 Base-Backbone interact. energy: -1.502 local terms energy: -436.759573 where: bonds (distance) C4'-P energy: -77.235 bonds (distance) P-C4' energy: -73.619 flat angles C4'-P-C4' energy: -90.470 flat angles P-C4'-P energy: -65.757 tors. eta vs tors. theta energy: -129.679 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1445.970239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.970239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.626722 (E_RNA) where: Base-Base interactions energy: -1007.564 where: short stacking energy: -413.470 Base-Backbone interact. energy: -2.109 local terms energy: -439.954008 where: bonds (distance) C4'-P energy: -83.525 bonds (distance) P-C4' energy: -82.006 flat angles C4'-P-C4' energy: -92.320 flat angles P-C4'-P energy: -60.865 tors. eta vs tors. theta energy: -121.238 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: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1400.793969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.793969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.078515 (E_RNA) where: Base-Base interactions energy: -990.442 where: short stacking energy: -396.591 Base-Backbone interact. energy: 4.213 local terms energy: -415.850244 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -75.389 flat angles C4'-P-C4' energy: -96.235 flat angles P-C4'-P energy: -65.449 tors. eta vs tors. theta energy: -112.794 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1375.500645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.500645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.515952 (E_RNA) where: Base-Base interactions energy: -966.057 where: short stacking energy: -388.764 Base-Backbone interact. energy: -1.351 local terms energy: -410.108041 where: bonds (distance) C4'-P energy: -71.695 bonds (distance) P-C4' energy: -70.093 flat angles C4'-P-C4' energy: -89.122 flat angles P-C4'-P energy: -64.058 tors. eta vs tors. theta energy: -115.139 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: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1342.435954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.435954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.967039 (E_RNA) where: Base-Base interactions energy: -960.012 where: short stacking energy: -389.887 Base-Backbone interact. energy: 0.601 local terms energy: -384.556170 where: bonds (distance) C4'-P energy: -74.959 bonds (distance) P-C4' energy: -70.741 flat angles C4'-P-C4' energy: -74.189 flat angles P-C4'-P energy: -61.598 tors. eta vs tors. theta energy: -103.070 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1291.381504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.381504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.508291 (E_RNA) where: Base-Base interactions energy: -923.685 where: short stacking energy: -375.426 Base-Backbone interact. energy: -1.435 local terms energy: -375.388185 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -80.031 flat angles C4'-P-C4' energy: -70.251 flat angles P-C4'-P energy: -52.611 tors. eta vs tors. theta energy: -112.338 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1219.180088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.180088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.500192 (E_RNA) where: Base-Base interactions energy: -849.963 where: short stacking energy: -338.655 Base-Backbone interact. energy: 2.021 local terms energy: -373.558708 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -72.602 flat angles C4'-P-C4' energy: -78.067 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -108.674 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1153.693565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.693565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.797672 (E_RNA) where: Base-Base interactions energy: -834.146 where: short stacking energy: -322.986 Base-Backbone interact. energy: 3.341 local terms energy: -334.992923 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -66.600 flat angles C4'-P-C4' energy: -74.902 flat angles P-C4'-P energy: -53.060 tors. eta vs tors. theta energy: -90.435 Dist. restrs. and SS energy: 12.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1116.849275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.849275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.513935 (E_RNA) where: Base-Base interactions energy: -812.146 where: short stacking energy: -321.270 Base-Backbone interact. energy: 5.075 local terms energy: -318.442613 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -70.438 flat angles C4'-P-C4' energy: -74.671 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -83.916 Dist. restrs. and SS energy: 8.665 (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: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1085.315791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.315791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.626312 (E_RNA) where: Base-Base interactions energy: -781.502 where: short stacking energy: -313.393 Base-Backbone interact. energy: 1.208 local terms energy: -310.332588 where: bonds (distance) C4'-P energy: -59.013 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -72.127 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -76.158 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: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1496.724220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.724220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.689122 (E_RNA) where: Base-Base interactions energy: -1067.856 where: short stacking energy: -448.624 Base-Backbone interact. energy: -3.002 local terms energy: -428.830952 where: bonds (distance) C4'-P energy: -71.464 bonds (distance) P-C4' energy: -77.575 flat angles C4'-P-C4' energy: -92.104 flat angles P-C4'-P energy: -62.048 tors. eta vs tors. theta energy: -125.639 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: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1447.232979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.232979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.633808 (E_RNA) where: Base-Base interactions energy: -1033.832 where: short stacking energy: -433.525 Base-Backbone interact. energy: -3.938 local terms energy: -409.864061 where: bonds (distance) C4'-P energy: -74.706 bonds (distance) P-C4' energy: -66.174 flat angles C4'-P-C4' energy: -88.884 flat angles P-C4'-P energy: -59.964 tors. eta vs tors. theta energy: -120.136 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1428.670490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.670490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.317741 (E_RNA) where: Base-Base interactions energy: -1023.656 where: short stacking energy: -422.125 Base-Backbone interact. energy: 3.230 local terms energy: -411.891959 where: bonds (distance) C4'-P energy: -72.279 bonds (distance) P-C4' energy: -74.294 flat angles C4'-P-C4' energy: -83.999 flat angles P-C4'-P energy: -58.956 tors. eta vs tors. theta energy: -122.365 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: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1386.346639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.346639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.317417 (E_RNA) where: Base-Base interactions energy: -971.966 where: short stacking energy: -403.501 Base-Backbone interact. energy: -0.621 local terms energy: -415.729849 where: bonds (distance) C4'-P energy: -75.005 bonds (distance) P-C4' energy: -69.608 flat angles C4'-P-C4' energy: -87.212 flat angles P-C4'-P energy: -67.711 tors. eta vs tors. theta energy: -116.194 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: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1342.065168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.065168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.245288 (E_RNA) where: Base-Base interactions energy: -958.384 where: short stacking energy: -389.709 Base-Backbone interact. energy: -1.001 local terms energy: -386.860649 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -73.628 flat angles C4'-P-C4' energy: -83.393 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -114.352 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1276.863523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.863523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.695342 (E_RNA) where: Base-Base interactions energy: -912.767 where: short stacking energy: -372.171 Base-Backbone interact. energy: 0.136 local terms energy: -367.064812 where: bonds (distance) C4'-P energy: -63.320 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -87.966 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -111.129 Dist. restrs. and SS energy: 2.832 (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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1251.067475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.067475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.995506 (E_RNA) where: Base-Base interactions energy: -883.622 where: short stacking energy: -350.664 Base-Backbone interact. energy: -3.356 local terms energy: -370.017742 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -71.510 flat angles C4'-P-C4' energy: -87.349 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -98.025 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1119.727687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.727687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.489150 (E_RNA) where: Base-Base interactions energy: -784.893 where: short stacking energy: -310.946 Base-Backbone interact. energy: -1.580 local terms energy: -347.016358 where: bonds (distance) C4'-P energy: -68.109 bonds (distance) P-C4' energy: -66.392 flat angles C4'-P-C4' energy: -73.315 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -89.099 Dist. restrs. and SS energy: 13.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1115.668214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.668214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.680830 (E_RNA) where: Base-Base interactions energy: -786.433 where: short stacking energy: -323.600 Base-Backbone interact. energy: -1.728 local terms energy: -333.519343 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -66.952 flat angles C4'-P-C4' energy: -79.142 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -90.993 Dist. restrs. and SS energy: 6.013 (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: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1035.281314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.281314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.376147 (E_RNA) where: Base-Base interactions energy: -754.325 where: short stacking energy: -305.123 Base-Backbone interact. energy: 0.398 local terms energy: -295.448520 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -78.588 Dist. restrs. and SS energy: 14.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1493.963418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.963418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.111793 (E_RNA) where: Base-Base interactions energy: -1038.086 where: short stacking energy: -439.876 Base-Backbone interact. energy: -1.673 local terms energy: -457.353373 where: bonds (distance) C4'-P energy: -83.593 bonds (distance) P-C4' energy: -73.614 flat angles C4'-P-C4' energy: -94.104 flat angles P-C4'-P energy: -68.924 tors. eta vs tors. theta energy: -137.118 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: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1443.266573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.266573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.680457 (E_RNA) where: Base-Base interactions energy: -1015.580 where: short stacking energy: -423.313 Base-Backbone interact. energy: -2.571 local terms energy: -428.529314 where: bonds (distance) C4'-P energy: -66.356 bonds (distance) P-C4' energy: -75.517 flat angles C4'-P-C4' energy: -90.326 flat angles P-C4'-P energy: -63.951 tors. eta vs tors. theta energy: -132.380 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: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1450.998330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.998330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.369427 (E_RNA) where: Base-Base interactions energy: -1035.806 where: short stacking energy: -434.046 Base-Backbone interact. energy: -0.714 local terms energy: -418.849956 where: bonds (distance) C4'-P energy: -65.417 bonds (distance) P-C4' energy: -70.874 flat angles C4'-P-C4' energy: -89.383 flat angles P-C4'-P energy: -67.015 tors. eta vs tors. theta energy: -126.160 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1380.262559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.262559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.807843 (E_RNA) where: Base-Base interactions energy: -978.936 where: short stacking energy: -382.784 Base-Backbone interact. energy: -1.502 local terms energy: -401.369252 where: bonds (distance) C4'-P energy: -73.069 bonds (distance) P-C4' energy: -76.630 flat angles C4'-P-C4' energy: -81.262 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -116.511 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1320.562830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.562830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.596564 (E_RNA) where: Base-Base interactions energy: -947.117 where: short stacking energy: -360.141 Base-Backbone interact. energy: -2.118 local terms energy: -372.362243 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -75.683 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -111.496 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1277.333174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.333174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.589845 (E_RNA) where: Base-Base interactions energy: -908.991 where: short stacking energy: -362.099 Base-Backbone interact. energy: -2.088 local terms energy: -367.511571 where: bonds (distance) C4'-P energy: -68.283 bonds (distance) P-C4' energy: -77.621 flat angles C4'-P-C4' energy: -73.565 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -102.248 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1225.900380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.900380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.573647 (E_RNA) where: Base-Base interactions energy: -876.213 where: short stacking energy: -358.904 Base-Backbone interact. energy: -3.061 local terms energy: -354.299986 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -65.549 flat angles C4'-P-C4' energy: -80.202 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -99.079 Dist. restrs. and SS energy: 7.673 (S_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: -1157.114589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.114589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.712301 (E_RNA) where: Base-Base interactions energy: -826.663 where: short stacking energy: -335.045 Base-Backbone interact. energy: 0.078 local terms energy: -336.128002 where: bonds (distance) C4'-P energy: -66.226 bonds (distance) P-C4' energy: -65.195 flat angles C4'-P-C4' energy: -71.278 flat angles P-C4'-P energy: -47.566 tors. eta vs tors. theta energy: -85.862 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1121.851884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.851884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.270675 (E_RNA) where: Base-Base interactions energy: -796.687 where: short stacking energy: -301.997 Base-Backbone interact. energy: -2.121 local terms energy: -327.462782 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -74.778 flat angles C4'-P-C4' energy: -62.259 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -85.638 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1071.752857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.752857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.102931 (E_RNA) where: Base-Base interactions energy: -760.522 where: short stacking energy: -297.940 Base-Backbone interact. energy: -3.839 local terms energy: -314.741928 where: bonds (distance) C4'-P energy: -63.875 bonds (distance) P-C4' energy: -67.730 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -76.942 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1504.888078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.888078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.412871 (E_RNA) where: Base-Base interactions energy: -1062.793 where: short stacking energy: -442.224 Base-Backbone interact. energy: -0.663 local terms energy: -443.956904 where: bonds (distance) C4'-P energy: -81.845 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -93.014 flat angles P-C4'-P energy: -62.486 tors. eta vs tors. theta energy: -132.916 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1441.630019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.630019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.735071 (E_RNA) where: Base-Base interactions energy: -1015.749 where: short stacking energy: -414.190 Base-Backbone interact. energy: 6.645 local terms energy: -434.630870 where: bonds (distance) C4'-P energy: -85.245 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -94.999 flat angles P-C4'-P energy: -61.483 tors. eta vs tors. theta energy: -126.550 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: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1410.986843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.986843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.265640 (E_RNA) where: Base-Base interactions energy: -1014.132 where: short stacking energy: -421.593 Base-Backbone interact. energy: 0.564 local terms energy: -401.697810 where: bonds (distance) C4'-P energy: -58.814 bonds (distance) P-C4' energy: -72.666 flat angles C4'-P-C4' energy: -90.888 flat angles P-C4'-P energy: -59.247 tors. eta vs tors. theta energy: -120.083 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1367.022707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.022707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.570466 (E_RNA) where: Base-Base interactions energy: -954.545 where: short stacking energy: -395.472 Base-Backbone interact. energy: -1.926 local terms energy: -412.099542 where: bonds (distance) C4'-P energy: -73.540 bonds (distance) P-C4' energy: -78.743 flat angles C4'-P-C4' energy: -85.461 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -125.373 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1304.096606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.096606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.562423 (E_RNA) where: Base-Base interactions energy: -918.390 where: short stacking energy: -386.418 Base-Backbone interact. energy: -2.068 local terms energy: -386.103999 where: bonds (distance) C4'-P energy: -68.593 bonds (distance) P-C4' energy: -73.403 flat angles C4'-P-C4' energy: -81.456 flat angles P-C4'-P energy: -49.849 tors. eta vs tors. theta energy: -112.803 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1273.457259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.457259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.168945 (E_RNA) where: Base-Base interactions energy: -908.777 where: short stacking energy: -356.435 Base-Backbone interact. energy: 2.062 local terms energy: -371.454136 where: bonds (distance) C4'-P energy: -80.258 bonds (distance) P-C4' energy: -67.522 flat angles C4'-P-C4' energy: -71.706 flat angles P-C4'-P energy: -51.448 tors. eta vs tors. theta energy: -100.520 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1285.179850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.179850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.421710 (E_RNA) where: Base-Base interactions energy: -916.494 where: short stacking energy: -372.380 Base-Backbone interact. energy: -1.567 local terms energy: -369.360691 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -67.498 flat angles C4'-P-C4' energy: -82.509 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -105.213 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1190.679327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.679327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.381872 (E_RNA) where: Base-Base interactions energy: -850.925 where: short stacking energy: -329.740 Base-Backbone interact. energy: -3.244 local terms energy: -343.212604 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -69.116 flat angles P-C4'-P energy: -56.664 tors. eta vs tors. theta energy: -96.390 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1151.202133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.202133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.089906 (E_RNA) where: Base-Base interactions energy: -799.937 where: short stacking energy: -323.581 Base-Backbone interact. energy: 2.097 local terms energy: -365.250013 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -64.099 flat angles C4'-P-C4' energy: -75.485 flat angles P-C4'-P energy: -64.401 tors. eta vs tors. theta energy: -96.401 Dist. restrs. and SS energy: 11.888 (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: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1076.832947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.832947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.634301 (E_RNA) where: Base-Base interactions energy: -769.641 where: short stacking energy: -304.175 Base-Backbone interact. energy: -2.690 local terms energy: -320.303405 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -74.061 flat angles C4'-P-C4' energy: -68.185 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -84.170 Dist. restrs. and SS energy: 15.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1485.827633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.827633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.281366 (E_RNA) where: Base-Base interactions energy: -1044.331 where: short stacking energy: -425.004 Base-Backbone interact. energy: -2.568 local terms energy: -441.382858 where: bonds (distance) C4'-P energy: -88.022 bonds (distance) P-C4' energy: -81.739 flat angles C4'-P-C4' energy: -92.167 flat angles P-C4'-P energy: -54.826 tors. eta vs tors. theta energy: -124.629 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: 226 Temperature: 0.950000 Total energy: -1445.896406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.896406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.913132 (E_RNA) where: Base-Base interactions energy: -1016.818 where: short stacking energy: -424.541 Base-Backbone interact. energy: -1.012 local terms energy: -430.082597 where: bonds (distance) C4'-P energy: -72.825 bonds (distance) P-C4' energy: -77.605 flat angles C4'-P-C4' energy: -98.714 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -121.511 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: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1424.236121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.236121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.420803 (E_RNA) where: Base-Base interactions energy: -1008.121 where: short stacking energy: -422.478 Base-Backbone interact. energy: 0.714 local terms energy: -422.013567 where: bonds (distance) C4'-P energy: -71.781 bonds (distance) P-C4' energy: -79.172 flat angles C4'-P-C4' energy: -87.312 flat angles P-C4'-P energy: -56.846 tors. eta vs tors. theta energy: -126.903 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1390.952645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.952645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.007367 (E_RNA) where: Base-Base interactions energy: -992.021 where: short stacking energy: -404.892 Base-Backbone interact. energy: -1.304 local terms energy: -399.682245 where: bonds (distance) C4'-P energy: -76.462 bonds (distance) P-C4' energy: -65.655 flat angles C4'-P-C4' energy: -78.384 flat angles P-C4'-P energy: -58.266 tors. eta vs tors. theta energy: -120.914 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1340.011057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.011057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.341090 (E_RNA) where: Base-Base interactions energy: -942.864 where: short stacking energy: -382.800 Base-Backbone interact. energy: -2.232 local terms energy: -399.245177 where: bonds (distance) C4'-P energy: -69.140 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -88.747 flat angles P-C4'-P energy: -59.295 tors. eta vs tors. theta energy: -110.203 Dist. restrs. and SS energy: 4.330 (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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1253.406085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.406085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.775982 (E_RNA) where: Base-Base interactions energy: -879.727 where: short stacking energy: -342.844 Base-Backbone interact. energy: -2.480 local terms energy: -377.568384 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -77.137 flat angles C4'-P-C4' energy: -81.102 flat angles P-C4'-P energy: -52.740 tors. eta vs tors. theta energy: -105.809 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1263.694057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.694057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.963488 (E_RNA) where: Base-Base interactions energy: -877.780 where: short stacking energy: -350.676 Base-Backbone interact. energy: -1.856 local terms energy: -387.326947 where: bonds (distance) C4'-P energy: -70.926 bonds (distance) P-C4' energy: -76.802 flat angles C4'-P-C4' energy: -78.145 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -102.704 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1192.792957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.792957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.556497 (E_RNA) where: Base-Base interactions energy: -875.189 where: short stacking energy: -351.705 Base-Backbone interact. energy: 8.496 local terms energy: -340.863637 where: bonds (distance) C4'-P energy: -62.289 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -76.424 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -103.116 Dist. restrs. and SS energy: 14.764 (S_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: 226 Temperature: 1.300000 Total energy: -1150.800241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.800241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.885281 (E_RNA) where: Base-Base interactions energy: -823.552 where: short stacking energy: -317.369 Base-Backbone interact. energy: 1.963 local terms energy: -338.296082 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -63.283 flat angles C4'-P-C4' energy: -79.998 flat angles P-C4'-P energy: -51.367 tors. eta vs tors. theta energy: -96.767 Dist. restrs. and SS energy: 9.085 (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: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1076.112006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.112006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.556507 (E_RNA) where: Base-Base interactions energy: -784.148 where: short stacking energy: -313.858 Base-Backbone interact. energy: 9.770 local terms energy: -311.179107 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -63.050 flat angles C4'-P-C4' energy: -76.316 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -87.453 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: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1482.361088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.361088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.423940 (E_RNA) where: Base-Base interactions energy: -1047.034 where: short stacking energy: -430.969 Base-Backbone interact. energy: -4.210 local terms energy: -433.179996 where: bonds (distance) C4'-P energy: -64.440 bonds (distance) P-C4' energy: -83.081 flat angles C4'-P-C4' energy: -92.677 flat angles P-C4'-P energy: -65.655 tors. eta vs tors. theta energy: -127.327 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: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1447.072015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.072015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.540653 (E_RNA) where: Base-Base interactions energy: -1022.394 where: short stacking energy: -426.015 Base-Backbone interact. energy: -3.799 local terms energy: -425.347061 where: bonds (distance) C4'-P energy: -75.160 bonds (distance) P-C4' energy: -77.753 flat angles C4'-P-C4' energy: -96.695 flat angles P-C4'-P energy: -61.235 tors. eta vs tors. theta energy: -114.505 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1423.164875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.164875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.255717 (E_RNA) where: Base-Base interactions energy: -1003.547 where: short stacking energy: -382.593 Base-Backbone interact. energy: -1.588 local terms energy: -420.120666 where: bonds (distance) C4'-P energy: -82.687 bonds (distance) P-C4' energy: -79.592 flat angles C4'-P-C4' energy: -85.439 flat angles P-C4'-P energy: -54.945 tors. eta vs tors. theta energy: -117.458 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: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1380.549339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.549339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.411131 (E_RNA) where: Base-Base interactions energy: -994.720 where: short stacking energy: -404.160 Base-Backbone interact. energy: -0.230 local terms energy: -387.462069 where: bonds (distance) C4'-P energy: -68.022 bonds (distance) P-C4' energy: -64.926 flat angles C4'-P-C4' energy: -89.690 flat angles P-C4'-P energy: -52.495 tors. eta vs tors. theta energy: -112.330 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: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1325.285067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.285067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.869224 (E_RNA) where: Base-Base interactions energy: -952.888 where: short stacking energy: -375.007 Base-Backbone interact. energy: -0.629 local terms energy: -375.352478 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -79.280 flat angles P-C4'-P energy: -59.157 tors. eta vs tors. theta energy: -116.026 Dist. restrs. and SS energy: 3.584 (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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1287.696235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.696235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.200998 (E_RNA) where: Base-Base interactions energy: -900.591 where: short stacking energy: -374.347 Base-Backbone interact. energy: -1.728 local terms energy: -387.882164 where: bonds (distance) C4'-P energy: -78.264 bonds (distance) P-C4' energy: -79.114 flat angles C4'-P-C4' energy: -74.090 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -100.773 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1292.698177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.698177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.432076 (E_RNA) where: Base-Base interactions energy: -939.845 where: short stacking energy: -380.449 Base-Backbone interact. energy: -1.912 local terms energy: -353.675677 where: bonds (distance) C4'-P energy: -68.083 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -74.877 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -105.564 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1214.241341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.241341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.785469 (E_RNA) where: Base-Base interactions energy: -880.292 where: short stacking energy: -355.723 Base-Backbone interact. energy: -3.415 local terms energy: -341.078625 where: bonds (distance) C4'-P energy: -59.795 bonds (distance) P-C4' energy: -66.310 flat angles C4'-P-C4' energy: -70.036 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -102.193 Dist. restrs. and SS energy: 10.544 (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: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1142.383866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.383866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.624105 (E_RNA) where: Base-Base interactions energy: -810.590 where: short stacking energy: -330.481 Base-Backbone interact. energy: 1.980 local terms energy: -338.014782 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -70.453 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -96.042 Dist. restrs. and SS energy: 4.240 (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: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1099.143470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.143470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.296349 (E_RNA) where: Base-Base interactions energy: -786.019 where: short stacking energy: -319.650 Base-Backbone interact. energy: 0.194 local terms energy: -326.471323 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -74.338 flat angles C4'-P-C4' energy: -70.294 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -81.604 Dist. restrs. and SS energy: 13.153 (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: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1495.547373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.547373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.957838 (E_RNA) where: Base-Base interactions energy: -1046.029 where: short stacking energy: -438.773 Base-Backbone interact. energy: -2.301 local terms energy: -449.627635 where: bonds (distance) C4'-P energy: -81.913 bonds (distance) P-C4' energy: -70.838 flat angles C4'-P-C4' energy: -94.916 flat angles P-C4'-P energy: -68.001 tors. eta vs tors. theta energy: -133.960 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1439.741560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.741560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.542790 (E_RNA) where: Base-Base interactions energy: -1004.913 where: short stacking energy: -415.724 Base-Backbone interact. energy: -1.175 local terms energy: -436.455184 where: bonds (distance) C4'-P energy: -79.801 bonds (distance) P-C4' energy: -77.550 flat angles C4'-P-C4' energy: -91.515 flat angles P-C4'-P energy: -63.188 tors. eta vs tors. theta energy: -124.400 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1423.856114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.856114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.410504 (E_RNA) where: Base-Base interactions energy: -1030.631 where: short stacking energy: -422.526 Base-Backbone interact. energy: 5.293 local terms energy: -400.073174 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -78.512 flat angles C4'-P-C4' energy: -89.744 flat angles P-C4'-P energy: -56.745 tors. eta vs tors. theta energy: -123.333 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1372.653942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.653942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.958232 (E_RNA) where: Base-Base interactions energy: -976.098 where: short stacking energy: -391.757 Base-Backbone interact. energy: -1.310 local terms energy: -397.549924 where: bonds (distance) C4'-P energy: -75.209 bonds (distance) P-C4' energy: -79.135 flat angles C4'-P-C4' energy: -83.370 flat angles P-C4'-P energy: -54.848 tors. eta vs tors. theta energy: -104.987 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: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1341.451879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.451879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.830847 (E_RNA) where: Base-Base interactions energy: -941.754 where: short stacking energy: -391.061 Base-Backbone interact. energy: 1.577 local terms energy: -404.654013 where: bonds (distance) C4'-P energy: -67.521 bonds (distance) P-C4' energy: -80.673 flat angles C4'-P-C4' energy: -81.890 flat angles P-C4'-P energy: -61.576 tors. eta vs tors. theta energy: -112.995 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1299.500453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.500453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.146193 (E_RNA) where: Base-Base interactions energy: -930.999 where: short stacking energy: -386.488 Base-Backbone interact. energy: -3.436 local terms energy: -367.711491 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -79.098 flat angles P-C4'-P energy: -59.673 tors. eta vs tors. theta energy: -111.561 Dist. restrs. and SS energy: 2.646 (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: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1215.147952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.147952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.555038 (E_RNA) where: Base-Base interactions energy: -869.704 where: short stacking energy: -352.881 Base-Backbone interact. energy: 6.896 local terms energy: -362.747019 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -71.070 flat angles C4'-P-C4' energy: -85.638 flat angles P-C4'-P energy: -50.820 tors. eta vs tors. theta energy: -95.796 Dist. restrs. and SS energy: 10.407 (S_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: 228 Temperature: 1.250000 Total energy: -1237.502735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.502735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.932144 (E_RNA) where: Base-Base interactions energy: -906.199 where: short stacking energy: -358.988 Base-Backbone interact. energy: 1.770 local terms energy: -337.503027 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -81.665 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -103.014 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1157.738880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.738880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.432658 (E_RNA) where: Base-Base interactions energy: -830.861 where: short stacking energy: -326.623 Base-Backbone interact. energy: 1.107 local terms energy: -337.677994 where: bonds (distance) C4'-P energy: -62.818 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -79.408 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -86.760 Dist. restrs. and SS energy: 9.694 (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: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1099.046160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.046160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.281619 (E_RNA) where: Base-Base interactions energy: -784.890 where: short stacking energy: -313.759 Base-Backbone interact. energy: 0.474 local terms energy: -318.866235 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -70.035 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -45.170 tors. eta vs tors. theta energy: -86.419 Dist. restrs. and SS energy: 4.235 (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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1487.166146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.166146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.675001 (E_RNA) where: Base-Base interactions energy: -1045.357 where: short stacking energy: -426.784 Base-Backbone interact. energy: -4.184 local terms energy: -440.134400 where: bonds (distance) C4'-P energy: -75.186 bonds (distance) P-C4' energy: -86.721 flat angles C4'-P-C4' energy: -86.182 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -128.662 Dist. restrs. and SS energy: 2.509 (S_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: 229 Temperature: 0.950000 Total energy: -1461.833655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.833655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.692097 (E_RNA) where: Base-Base interactions energy: -1024.332 where: short stacking energy: -413.760 Base-Backbone interact. energy: 3.267 local terms energy: -442.626620 where: bonds (distance) C4'-P energy: -82.718 bonds (distance) P-C4' energy: -81.882 flat angles C4'-P-C4' energy: -86.490 flat angles P-C4'-P energy: -65.944 tors. eta vs tors. theta energy: -125.593 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: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1411.562142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.562142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.416580 (E_RNA) where: Base-Base interactions energy: -1005.496 where: short stacking energy: -428.710 Base-Backbone interact. energy: -0.050 local terms energy: -409.870741 where: bonds (distance) C4'-P energy: -65.898 bonds (distance) P-C4' energy: -79.260 flat angles C4'-P-C4' energy: -80.623 flat angles P-C4'-P energy: -54.269 tors. eta vs tors. theta energy: -129.821 Dist. restrs. and SS energy: 3.854 (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: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1385.848535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.848535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.151877 (E_RNA) where: Base-Base interactions energy: -982.068 where: short stacking energy: -396.903 Base-Backbone interact. energy: -2.010 local terms energy: -404.074350 where: bonds (distance) C4'-P energy: -70.607 bonds (distance) P-C4' energy: -69.926 flat angles C4'-P-C4' energy: -87.588 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -115.708 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1314.572891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.572891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.095519 (E_RNA) where: Base-Base interactions energy: -923.800 where: short stacking energy: -359.195 Base-Backbone interact. energy: -2.280 local terms energy: -392.016039 where: bonds (distance) C4'-P energy: -71.933 bonds (distance) P-C4' energy: -71.271 flat angles C4'-P-C4' energy: -86.837 flat angles P-C4'-P energy: -58.630 tors. eta vs tors. theta energy: -103.345 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1286.745453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.745453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.196092 (E_RNA) where: Base-Base interactions energy: -918.701 where: short stacking energy: -362.431 Base-Backbone interact. energy: 1.714 local terms energy: -375.208719 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -73.732 flat angles C4'-P-C4' energy: -82.341 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -110.694 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1203.586419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.586419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.278104 (E_RNA) where: Base-Base interactions energy: -865.592 where: short stacking energy: -343.493 Base-Backbone interact. energy: -1.502 local terms energy: -340.184417 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -69.745 flat angles C4'-P-C4' energy: -73.226 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -102.508 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: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1256.551128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.551128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.282564 (E_RNA) where: Base-Base interactions energy: -888.181 where: short stacking energy: -345.369 Base-Backbone interact. energy: -1.482 local terms energy: -368.619214 where: bonds (distance) C4'-P energy: -74.180 bonds (distance) P-C4' energy: -70.967 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -52.652 tors. eta vs tors. theta energy: -98.429 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1138.517463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.517463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.784008 (E_RNA) where: Base-Base interactions energy: -817.860 where: short stacking energy: -327.027 Base-Backbone interact. energy: -1.266 local terms energy: -324.657325 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -67.586 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -90.524 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1103.261595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.261595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.450973 (E_RNA) where: Base-Base interactions energy: -801.530 where: short stacking energy: -318.110 Base-Backbone interact. energy: -2.183 local terms energy: -306.737678 where: bonds (distance) C4'-P energy: -62.959 bonds (distance) P-C4' energy: -61.973 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -86.786 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1480.509806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.509806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.327729 (E_RNA) where: Base-Base interactions energy: -1042.103 where: short stacking energy: -438.205 Base-Backbone interact. energy: -0.551 local terms energy: -440.674095 where: bonds (distance) C4'-P energy: -80.296 bonds (distance) P-C4' energy: -80.450 flat angles C4'-P-C4' energy: -85.454 flat angles P-C4'-P energy: -61.021 tors. eta vs tors. theta energy: -133.454 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1433.697703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.697703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.824321 (E_RNA) where: Base-Base interactions energy: -1020.791 where: short stacking energy: -420.429 Base-Backbone interact. energy: -4.310 local terms energy: -412.723526 where: bonds (distance) C4'-P energy: -69.415 bonds (distance) P-C4' energy: -75.630 flat angles C4'-P-C4' energy: -91.742 flat angles P-C4'-P energy: -53.636 tors. eta vs tors. theta energy: -122.300 Dist. restrs. and SS energy: 4.127 (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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1402.122897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.122897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.383445 (E_RNA) where: Base-Base interactions energy: -976.942 where: short stacking energy: -407.667 Base-Backbone interact. energy: 1.577 local terms energy: -429.019021 where: bonds (distance) C4'-P energy: -77.248 bonds (distance) P-C4' energy: -84.288 flat angles C4'-P-C4' energy: -87.146 flat angles P-C4'-P energy: -58.277 tors. eta vs tors. theta energy: -122.060 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1381.957775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.957775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.984732 (E_RNA) where: Base-Base interactions energy: -973.805 where: short stacking energy: -403.957 Base-Backbone interact. energy: 8.597 local terms energy: -418.776387 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -75.329 flat angles C4'-P-C4' energy: -92.462 flat angles P-C4'-P energy: -60.173 tors. eta vs tors. theta energy: -120.176 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: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1334.210320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.210320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.972133 (E_RNA) where: Base-Base interactions energy: -951.142 where: short stacking energy: -394.138 Base-Backbone interact. energy: 1.228 local terms energy: -387.058399 where: bonds (distance) C4'-P energy: -64.072 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -86.713 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -110.650 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1265.666705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.666705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.729361 (E_RNA) where: Base-Base interactions energy: -900.628 where: short stacking energy: -371.301 Base-Backbone interact. energy: -2.293 local terms energy: -366.808375 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -77.191 flat angles P-C4'-P energy: -58.222 tors. eta vs tors. theta energy: -115.553 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1268.911449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.911449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.676688 (E_RNA) where: Base-Base interactions energy: -903.569 where: short stacking energy: -374.837 Base-Backbone interact. energy: 1.976 local terms energy: -371.084111 where: bonds (distance) C4'-P energy: -72.621 bonds (distance) P-C4' energy: -63.667 flat angles C4'-P-C4' energy: -76.200 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -108.890 Dist. restrs. and SS energy: 3.765 (S_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: 230 Temperature: 1.250000 Total energy: -1179.785689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.785689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.545919 (E_RNA) where: Base-Base interactions energy: -837.167 where: short stacking energy: -324.767 Base-Backbone interact. energy: -1.413 local terms energy: -347.966363 where: bonds (distance) C4'-P energy: -71.572 bonds (distance) P-C4' energy: -67.089 flat angles C4'-P-C4' energy: -74.176 flat angles P-C4'-P energy: -48.649 tors. eta vs tors. theta energy: -86.481 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: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1124.430752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.430752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.679710 (E_RNA) where: Base-Base interactions energy: -814.736 where: short stacking energy: -331.236 Base-Backbone interact. energy: -1.700 local terms energy: -316.243552 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -79.368 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -84.225 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1135.849815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.849815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.586195 (E_RNA) where: Base-Base interactions energy: -808.858 where: short stacking energy: -327.598 Base-Backbone interact. energy: -1.179 local terms energy: -334.548987 where: bonds (distance) C4'-P energy: -65.862 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -69.361 flat angles P-C4'-P energy: -54.988 tors. eta vs tors. theta energy: -95.710 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1484.969547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.969547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.386717 (E_RNA) where: Base-Base interactions energy: -1038.613 where: short stacking energy: -426.284 Base-Backbone interact. energy: -4.504 local terms energy: -446.269400 where: bonds (distance) C4'-P energy: -79.155 bonds (distance) P-C4' energy: -84.648 flat angles C4'-P-C4' energy: -80.493 flat angles P-C4'-P energy: -69.807 tors. eta vs tors. theta energy: -132.167 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1466.369167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.369167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.975497 (E_RNA) where: Base-Base interactions energy: -1029.345 where: short stacking energy: -419.017 Base-Backbone interact. energy: -0.232 local terms energy: -437.398971 where: bonds (distance) C4'-P energy: -81.280 bonds (distance) P-C4' energy: -70.545 flat angles C4'-P-C4' energy: -94.486 flat angles P-C4'-P energy: -69.041 tors. eta vs tors. theta energy: -122.046 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1398.091051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.091051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.573024 (E_RNA) where: Base-Base interactions energy: -996.482 where: short stacking energy: -399.904 Base-Backbone interact. energy: -1.026 local terms energy: -403.065684 where: bonds (distance) C4'-P energy: -69.666 bonds (distance) P-C4' energy: -66.849 flat angles C4'-P-C4' energy: -86.775 flat angles P-C4'-P energy: -60.284 tors. eta vs tors. theta energy: -119.491 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1380.220816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.220816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.858647 (E_RNA) where: Base-Base interactions energy: -970.760 where: short stacking energy: -395.653 Base-Backbone interact. energy: -2.712 local terms energy: -410.386390 where: bonds (distance) C4'-P energy: -80.215 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -91.835 flat angles P-C4'-P energy: -56.525 tors. eta vs tors. theta energy: -112.326 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: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1316.986741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.986741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.835640 (E_RNA) where: Base-Base interactions energy: -949.775 where: short stacking energy: -368.470 Base-Backbone interact. energy: -3.226 local terms energy: -366.835110 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -80.672 flat angles P-C4'-P energy: -49.854 tors. eta vs tors. theta energy: -104.317 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: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1254.711268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.711268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.052790 (E_RNA) where: Base-Base interactions energy: -908.945 where: short stacking energy: -368.657 Base-Backbone interact. energy: -1.812 local terms energy: -346.296070 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -69.974 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -96.860 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1225.429944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.429944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.837352 (E_RNA) where: Base-Base interactions energy: -875.851 where: short stacking energy: -365.003 Base-Backbone interact. energy: -1.400 local terms energy: -357.586061 where: bonds (distance) C4'-P energy: -57.229 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -77.823 flat angles P-C4'-P energy: -59.007 tors. eta vs tors. theta energy: -99.443 Dist. restrs. and SS energy: 9.407 (S_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: 231 Temperature: 1.250000 Total energy: -1228.343666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.343666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.744840 (E_RNA) where: Base-Base interactions energy: -872.887 where: short stacking energy: -359.282 Base-Backbone interact. energy: -0.938 local terms energy: -359.920399 where: bonds (distance) C4'-P energy: -59.562 bonds (distance) P-C4' energy: -68.278 flat angles C4'-P-C4' energy: -81.714 flat angles P-C4'-P energy: -44.947 tors. eta vs tors. theta energy: -105.420 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1125.159121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.159121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.236754 (E_RNA) where: Base-Base interactions energy: -813.425 where: short stacking energy: -323.030 Base-Backbone interact. energy: -0.309 local terms energy: -321.502159 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -72.827 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -94.674 Dist. restrs. and SS energy: 10.078 (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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1098.654776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.654776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.289170 (E_RNA) where: Base-Base interactions energy: -792.545 where: short stacking energy: -298.214 Base-Backbone interact. energy: 4.173 local terms energy: -312.917579 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -71.169 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -79.815 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: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1448.769120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.769120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.413240 (E_RNA) where: Base-Base interactions energy: -1019.436 where: short stacking energy: -415.140 Base-Backbone interact. energy: -3.161 local terms energy: -426.815624 where: bonds (distance) C4'-P energy: -79.008 bonds (distance) P-C4' energy: -81.425 flat angles C4'-P-C4' energy: -86.981 flat angles P-C4'-P energy: -55.498 tors. eta vs tors. theta energy: -123.904 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1444.254745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.254745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.765419 (E_RNA) where: Base-Base interactions energy: -1003.065 where: short stacking energy: -432.690 Base-Backbone interact. energy: -1.799 local terms energy: -441.901516 where: bonds (distance) C4'-P energy: -70.631 bonds (distance) P-C4' energy: -78.767 flat angles C4'-P-C4' energy: -91.996 flat angles P-C4'-P energy: -63.450 tors. eta vs tors. theta energy: -137.059 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: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1406.125063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.125063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.865598 (E_RNA) where: Base-Base interactions energy: -993.760 where: short stacking energy: -400.824 Base-Backbone interact. energy: -3.789 local terms energy: -411.315765 where: bonds (distance) C4'-P energy: -72.943 bonds (distance) P-C4' energy: -77.057 flat angles C4'-P-C4' energy: -85.152 flat angles P-C4'-P energy: -64.457 tors. eta vs tors. theta energy: -111.707 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1396.749480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.749480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.454313 (E_RNA) where: Base-Base interactions energy: -975.896 where: short stacking energy: -403.135 Base-Backbone interact. energy: -3.129 local terms energy: -419.429304 where: bonds (distance) C4'-P energy: -72.595 bonds (distance) P-C4' energy: -72.713 flat angles C4'-P-C4' energy: -91.343 flat angles P-C4'-P energy: -56.889 tors. eta vs tors. theta energy: -125.889 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1303.874612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.874612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.652412 (E_RNA) where: Base-Base interactions energy: -923.097 where: short stacking energy: -373.753 Base-Backbone interact. energy: 0.390 local terms energy: -384.945775 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -61.988 flat angles C4'-P-C4' energy: -90.216 flat angles P-C4'-P energy: -57.443 tors. eta vs tors. theta energy: -111.195 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1274.361320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.361320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.431794 (E_RNA) where: Base-Base interactions energy: -899.972 where: short stacking energy: -371.761 Base-Backbone interact. energy: -1.461 local terms energy: -378.999578 where: bonds (distance) C4'-P energy: -66.856 bonds (distance) P-C4' energy: -67.475 flat angles C4'-P-C4' energy: -79.445 flat angles P-C4'-P energy: -52.770 tors. eta vs tors. theta energy: -112.454 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1240.646762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.646762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.375112 (E_RNA) where: Base-Base interactions energy: -867.913 where: short stacking energy: -368.966 Base-Backbone interact. energy: -2.257 local terms energy: -375.204487 where: bonds (distance) C4'-P energy: -69.968 bonds (distance) P-C4' energy: -66.155 flat angles C4'-P-C4' energy: -80.772 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -108.156 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1169.548957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.548957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.981733 (E_RNA) where: Base-Base interactions energy: -832.000 where: short stacking energy: -336.507 Base-Backbone interact. energy: 7.557 local terms energy: -354.538664 where: bonds (distance) C4'-P energy: -63.855 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -53.686 tors. eta vs tors. theta energy: -91.061 Dist. restrs. and SS energy: 9.433 (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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1144.302966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.302966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.239662 (E_RNA) where: Base-Base interactions energy: -843.330 where: short stacking energy: -320.246 Base-Backbone interact. energy: -1.674 local terms energy: -302.236396 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -74.915 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -83.561 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1120.250272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.250272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.367822 (E_RNA) where: Base-Base interactions energy: -806.587 where: short stacking energy: -322.752 Base-Backbone interact. energy: 0.398 local terms energy: -319.178893 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -65.506 flat angles C4'-P-C4' energy: -69.478 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -96.658 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1457.704813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.704813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.084968 (E_RNA) where: Base-Base interactions energy: -1018.497 where: short stacking energy: -424.193 Base-Backbone interact. energy: -2.054 local terms energy: -438.533365 where: bonds (distance) C4'-P energy: -69.661 bonds (distance) P-C4' energy: -76.008 flat angles C4'-P-C4' energy: -89.969 flat angles P-C4'-P energy: -71.312 tors. eta vs tors. theta energy: -131.584 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1438.564465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.564465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.801633 (E_RNA) where: Base-Base interactions energy: -1032.178 where: short stacking energy: -422.225 Base-Backbone interact. energy: -1.493 local terms energy: -408.130184 where: bonds (distance) C4'-P energy: -64.429 bonds (distance) P-C4' energy: -70.029 flat angles C4'-P-C4' energy: -93.131 flat angles P-C4'-P energy: -66.111 tors. eta vs tors. theta energy: -114.429 Dist. restrs. and SS energy: 3.237 (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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1424.475216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.475216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.166630 (E_RNA) where: Base-Base interactions energy: -1006.444 where: short stacking energy: -427.582 Base-Backbone interact. energy: -1.390 local terms energy: -419.333409 where: bonds (distance) C4'-P energy: -83.095 bonds (distance) P-C4' energy: -73.022 flat angles C4'-P-C4' energy: -83.256 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -123.234 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: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1387.382154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.382154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.458727 (E_RNA) where: Base-Base interactions energy: -970.436 where: short stacking energy: -405.045 Base-Backbone interact. energy: -0.720 local terms energy: -419.302767 where: bonds (distance) C4'-P energy: -76.977 bonds (distance) P-C4' energy: -75.619 flat angles C4'-P-C4' energy: -86.388 flat angles P-C4'-P energy: -62.899 tors. eta vs tors. theta energy: -117.420 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: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1331.918881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.918881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.004855 (E_RNA) where: Base-Base interactions energy: -950.652 where: short stacking energy: -389.166 Base-Backbone interact. energy: -1.739 local terms energy: -382.613146 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -68.186 flat angles C4'-P-C4' energy: -87.825 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -113.059 Dist. restrs. and SS energy: 3.086 (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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1276.361935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.361935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.557281 (E_RNA) where: Base-Base interactions energy: -918.207 where: short stacking energy: -376.581 Base-Backbone interact. energy: 1.489 local terms energy: -365.839118 where: bonds (distance) C4'-P energy: -68.788 bonds (distance) P-C4' energy: -72.004 flat angles C4'-P-C4' energy: -74.447 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -109.348 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1244.134612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.134612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.118926 (E_RNA) where: Base-Base interactions energy: -866.918 where: short stacking energy: -346.472 Base-Backbone interact. energy: -1.176 local terms energy: -383.025365 where: bonds (distance) C4'-P energy: -76.865 bonds (distance) P-C4' energy: -69.189 flat angles C4'-P-C4' energy: -84.289 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -104.759 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1211.097454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.097454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.266299 (E_RNA) where: Base-Base interactions energy: -879.482 where: short stacking energy: -319.431 Base-Backbone interact. energy: -1.170 local terms energy: -332.615078 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -69.126 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -87.599 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: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1152.682997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.682997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.331421 (E_RNA) where: Base-Base interactions energy: -829.418 where: short stacking energy: -324.307 Base-Backbone interact. energy: 2.685 local terms energy: -330.598067 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -71.609 flat angles P-C4'-P energy: -54.705 tors. eta vs tors. theta energy: -90.193 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1096.085178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.085178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.036073 (E_RNA) where: Base-Base interactions energy: -792.276 where: short stacking energy: -310.768 Base-Backbone interact. energy: -2.584 local terms energy: -306.176743 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -61.519 flat angles C4'-P-C4' energy: -75.555 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -85.223 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1469.570423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.570423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.981196 (E_RNA) where: Base-Base interactions energy: -1017.814 where: short stacking energy: -434.850 Base-Backbone interact. energy: -2.074 local terms energy: -451.093984 where: bonds (distance) C4'-P energy: -69.042 bonds (distance) P-C4' energy: -81.199 flat angles C4'-P-C4' energy: -100.470 flat angles P-C4'-P energy: -72.529 tors. eta vs tors. theta energy: -127.854 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1444.538310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.538310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.697007 (E_RNA) where: Base-Base interactions energy: -1037.415 where: short stacking energy: -436.217 Base-Backbone interact. energy: -1.370 local terms energy: -408.912255 where: bonds (distance) C4'-P energy: -70.645 bonds (distance) P-C4' energy: -72.002 flat angles C4'-P-C4' energy: -93.213 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -121.551 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1434.139814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.139814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.178210 (E_RNA) where: Base-Base interactions energy: -1019.733 where: short stacking energy: -417.794 Base-Backbone interact. energy: 1.245 local terms energy: -418.690252 where: bonds (distance) C4'-P energy: -66.287 bonds (distance) P-C4' energy: -78.717 flat angles C4'-P-C4' energy: -86.613 flat angles P-C4'-P energy: -60.225 tors. eta vs tors. theta energy: -126.847 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1370.842345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.842345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.887536 (E_RNA) where: Base-Base interactions energy: -970.624 where: short stacking energy: -393.132 Base-Backbone interact. energy: -2.269 local terms energy: -399.994590 where: bonds (distance) C4'-P energy: -74.915 bonds (distance) P-C4' energy: -78.169 flat angles C4'-P-C4' energy: -86.538 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -118.778 Dist. restrs. and SS energy: 2.045 (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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1340.966542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.966542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.126218 (E_RNA) where: Base-Base interactions energy: -951.954 where: short stacking energy: -380.219 Base-Backbone interact. energy: 1.071 local terms energy: -392.242598 where: bonds (distance) C4'-P energy: -67.280 bonds (distance) P-C4' energy: -70.938 flat angles C4'-P-C4' energy: -89.092 flat angles P-C4'-P energy: -54.723 tors. eta vs tors. theta energy: -110.211 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: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1284.003812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.003812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.730604 (E_RNA) where: Base-Base interactions energy: -915.759 where: short stacking energy: -360.888 Base-Backbone interact. energy: -1.034 local terms energy: -371.937750 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -67.162 flat angles C4'-P-C4' energy: -81.011 flat angles P-C4'-P energy: -60.884 tors. eta vs tors. theta energy: -104.523 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1264.944924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.944924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.761449 (E_RNA) where: Base-Base interactions energy: -924.867 where: short stacking energy: -356.844 Base-Backbone interact. energy: 5.953 local terms energy: -347.847235 where: bonds (distance) C4'-P energy: -66.782 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -51.391 tors. eta vs tors. theta energy: -100.497 Dist. restrs. and SS energy: 1.817 (S_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: 234 Temperature: 1.250000 Total energy: -1182.337047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.337047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.848711 (E_RNA) where: Base-Base interactions energy: -847.111 where: short stacking energy: -346.710 Base-Backbone interact. energy: -1.701 local terms energy: -348.036849 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -81.337 flat angles C4'-P-C4' energy: -78.087 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -92.278 Dist. restrs. and SS energy: 14.512 (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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1162.103335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.103335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.673894 (E_RNA) where: Base-Base interactions energy: -844.051 where: short stacking energy: -335.130 Base-Backbone interact. energy: -3.228 local terms energy: -319.394526 where: bonds (distance) C4'-P energy: -61.854 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -72.664 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -85.103 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: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1085.821937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.821937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.940873 (E_RNA) where: Base-Base interactions energy: -750.407 where: short stacking energy: -295.517 Base-Backbone interact. energy: 4.679 local terms energy: -344.213187 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -80.410 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -51.901 tors. eta vs tors. theta energy: -91.776 Dist. restrs. and SS energy: 4.119 (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: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1481.024319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.024319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.547501 (E_RNA) where: Base-Base interactions energy: -1038.736 where: short stacking energy: -421.823 Base-Backbone interact. energy: -0.351 local terms energy: -442.460721 where: bonds (distance) C4'-P energy: -88.179 bonds (distance) P-C4' energy: -72.070 flat angles C4'-P-C4' energy: -93.603 flat angles P-C4'-P energy: -66.825 tors. eta vs tors. theta energy: -121.783 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1465.536931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.536931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.765608 (E_RNA) where: Base-Base interactions energy: -1051.245 where: short stacking energy: -422.643 Base-Backbone interact. energy: -0.791 local terms energy: -416.729263 where: bonds (distance) C4'-P energy: -75.609 bonds (distance) P-C4' energy: -75.495 flat angles C4'-P-C4' energy: -80.933 flat angles P-C4'-P energy: -58.173 tors. eta vs tors. theta energy: -126.519 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1411.078661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.078661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.896843 (E_RNA) where: Base-Base interactions energy: -1000.374 where: short stacking energy: -411.676 Base-Backbone interact. energy: -2.078 local terms energy: -411.445003 where: bonds (distance) C4'-P energy: -71.466 bonds (distance) P-C4' energy: -74.338 flat angles C4'-P-C4' energy: -81.816 flat angles P-C4'-P energy: -60.606 tors. eta vs tors. theta energy: -123.220 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1341.255000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.255000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.420529 (E_RNA) where: Base-Base interactions energy: -963.721 where: short stacking energy: -399.286 Base-Backbone interact. energy: -1.836 local terms energy: -377.863340 where: bonds (distance) C4'-P energy: -71.667 bonds (distance) P-C4' energy: -70.380 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -113.329 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1326.494629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.494629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.430726 (E_RNA) where: Base-Base interactions energy: -958.926 where: short stacking energy: -393.371 Base-Backbone interact. energy: -1.978 local terms energy: -368.527477 where: bonds (distance) C4'-P energy: -70.250 bonds (distance) P-C4' energy: -66.244 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -53.244 tors. eta vs tors. theta energy: -108.381 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1303.778105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.778105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.758075 (E_RNA) where: Base-Base interactions energy: -951.666 where: short stacking energy: -376.014 Base-Backbone interact. energy: -0.549 local terms energy: -359.543061 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -78.178 flat angles P-C4'-P energy: -56.681 tors. eta vs tors. theta energy: -100.806 Dist. restrs. and SS energy: 7.980 (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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1272.087185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.087185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.351776 (E_RNA) where: Base-Base interactions energy: -929.692 where: short stacking energy: -370.649 Base-Backbone interact. energy: 2.978 local terms energy: -349.637026 where: bonds (distance) C4'-P energy: -66.566 bonds (distance) P-C4' energy: -66.332 flat angles C4'-P-C4' energy: -72.233 flat angles P-C4'-P energy: -49.976 tors. eta vs tors. theta energy: -94.530 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1188.840279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.840279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.882656 (E_RNA) where: Base-Base interactions energy: -837.093 where: short stacking energy: -343.944 Base-Backbone interact. energy: -2.214 local terms energy: -355.575569 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -75.757 flat angles C4'-P-C4' energy: -67.474 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -101.957 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1156.143603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.143603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.192914 (E_RNA) where: Base-Base interactions energy: -839.325 where: short stacking energy: -331.217 Base-Backbone interact. energy: -0.606 local terms energy: -319.262022 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -66.985 flat angles C4'-P-C4' energy: -72.997 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -87.000 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: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1103.305173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.305173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.059567 (E_RNA) where: Base-Base interactions energy: -764.965 where: short stacking energy: -311.786 Base-Backbone interact. energy: -0.331 local terms energy: -342.763546 where: bonds (distance) C4'-P energy: -75.133 bonds (distance) P-C4' energy: -60.762 flat angles C4'-P-C4' energy: -69.996 flat angles P-C4'-P energy: -49.415 tors. eta vs tors. theta energy: -87.457 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1465.414952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.414952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.252095 (E_RNA) where: Base-Base interactions energy: -1038.185 where: short stacking energy: -438.981 Base-Backbone interact. energy: -2.554 local terms energy: -425.512699 where: bonds (distance) C4'-P energy: -80.067 bonds (distance) P-C4' energy: -73.811 flat angles C4'-P-C4' energy: -86.987 flat angles P-C4'-P energy: -57.826 tors. eta vs tors. theta energy: -126.822 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1460.180751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.180751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.425110 (E_RNA) where: Base-Base interactions energy: -1015.662 where: short stacking energy: -422.180 Base-Backbone interact. energy: -1.899 local terms energy: -444.864477 where: bonds (distance) C4'-P energy: -79.331 bonds (distance) P-C4' energy: -74.589 flat angles C4'-P-C4' energy: -95.023 flat angles P-C4'-P energy: -65.853 tors. eta vs tors. theta energy: -130.069 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: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1415.736054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.736054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.804071 (E_RNA) where: Base-Base interactions energy: -993.176 where: short stacking energy: -417.734 Base-Backbone interact. energy: 0.442 local terms energy: -426.069828 where: bonds (distance) C4'-P energy: -75.457 bonds (distance) P-C4' energy: -77.650 flat angles C4'-P-C4' energy: -87.563 flat angles P-C4'-P energy: -57.975 tors. eta vs tors. theta energy: -127.425 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: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1346.011004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.011004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.170821 (E_RNA) where: Base-Base interactions energy: -950.185 where: short stacking energy: -382.246 Base-Backbone interact. energy: 0.870 local terms energy: -398.855067 where: bonds (distance) C4'-P energy: -69.772 bonds (distance) P-C4' energy: -69.559 flat angles C4'-P-C4' energy: -90.248 flat angles P-C4'-P energy: -54.384 tors. eta vs tors. theta energy: -114.892 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: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1318.399999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.399999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.761277 (E_RNA) where: Base-Base interactions energy: -933.523 where: short stacking energy: -370.157 Base-Backbone interact. energy: 0.478 local terms energy: -388.716270 where: bonds (distance) C4'-P energy: -65.131 bonds (distance) P-C4' energy: -75.970 flat angles C4'-P-C4' energy: -79.592 flat angles P-C4'-P energy: -52.774 tors. eta vs tors. theta energy: -115.249 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1269.930835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.930835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.119933 (E_RNA) where: Base-Base interactions energy: -894.309 where: short stacking energy: -355.567 Base-Backbone interact. energy: -1.896 local terms energy: -378.914418 where: bonds (distance) C4'-P energy: -68.034 bonds (distance) P-C4' energy: -73.883 flat angles C4'-P-C4' energy: -82.294 flat angles P-C4'-P energy: -48.489 tors. eta vs tors. theta energy: -106.214 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1284.913562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.913562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.214599 (E_RNA) where: Base-Base interactions energy: -914.675 where: short stacking energy: -365.300 Base-Backbone interact. energy: 1.215 local terms energy: -377.754329 where: bonds (distance) C4'-P energy: -64.572 bonds (distance) P-C4' energy: -75.230 flat angles C4'-P-C4' energy: -83.471 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -107.237 Dist. restrs. and SS energy: 6.301 (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: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1171.304313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.304313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.957311 (E_RNA) where: Base-Base interactions energy: -832.365 where: short stacking energy: -348.656 Base-Backbone interact. energy: 0.621 local terms energy: -351.213550 where: bonds (distance) C4'-P energy: -68.456 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -78.911 flat angles P-C4'-P energy: -54.708 tors. eta vs tors. theta energy: -92.200 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1137.310742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.310742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.527522 (E_RNA) where: Base-Base interactions energy: -826.504 where: short stacking energy: -324.282 Base-Backbone interact. energy: 5.348 local terms energy: -326.371517 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -68.850 flat angles P-C4'-P energy: -55.270 tors. eta vs tors. theta energy: -90.525 Dist. restrs. and SS energy: 10.217 (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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1121.461259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.461259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.726181 (E_RNA) where: Base-Base interactions energy: -807.344 where: short stacking energy: -329.876 Base-Backbone interact. energy: 2.487 local terms energy: -321.869174 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -71.915 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -86.079 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1477.842468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.842468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.773674 (E_RNA) where: Base-Base interactions energy: -1045.458 where: short stacking energy: -427.590 Base-Backbone interact. energy: -1.911 local terms energy: -431.403991 where: bonds (distance) C4'-P energy: -85.325 bonds (distance) P-C4' energy: -66.263 flat angles C4'-P-C4' energy: -84.365 flat angles P-C4'-P energy: -69.768 tors. eta vs tors. theta energy: -125.682 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1472.113100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.113100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.636312 (E_RNA) where: Base-Base interactions energy: -1038.996 where: short stacking energy: -433.723 Base-Backbone interact. energy: 4.745 local terms energy: -442.385631 where: bonds (distance) C4'-P energy: -80.817 bonds (distance) P-C4' energy: -79.523 flat angles C4'-P-C4' energy: -93.535 flat angles P-C4'-P energy: -67.064 tors. eta vs tors. theta energy: -121.446 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1416.677766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.677766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.299171 (E_RNA) where: Base-Base interactions energy: -996.494 where: short stacking energy: -430.151 Base-Backbone interact. energy: -1.599 local terms energy: -419.206508 where: bonds (distance) C4'-P energy: -72.824 bonds (distance) P-C4' energy: -72.315 flat angles C4'-P-C4' energy: -85.149 flat angles P-C4'-P energy: -63.979 tors. eta vs tors. theta energy: -124.940 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1353.522454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.522454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.053955 (E_RNA) where: Base-Base interactions energy: -957.832 where: short stacking energy: -386.869 Base-Backbone interact. energy: 2.922 local terms energy: -400.143178 where: bonds (distance) C4'-P energy: -72.350 bonds (distance) P-C4' energy: -75.076 flat angles C4'-P-C4' energy: -84.249 flat angles P-C4'-P energy: -57.243 tors. eta vs tors. theta energy: -111.225 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: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1309.369243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.369243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.806875 (E_RNA) where: Base-Base interactions energy: -925.173 where: short stacking energy: -358.214 Base-Backbone interact. energy: -0.766 local terms energy: -385.867872 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -84.582 flat angles C4'-P-C4' energy: -79.648 flat angles P-C4'-P energy: -52.934 tors. eta vs tors. theta energy: -111.258 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1318.947569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.947569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.050696 (E_RNA) where: Base-Base interactions energy: -962.613 where: short stacking energy: -372.976 Base-Backbone interact. energy: 0.988 local terms energy: -358.426358 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -77.175 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -107.053 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1249.572055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.572055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.516218 (E_RNA) where: Base-Base interactions energy: -910.540 where: short stacking energy: -367.764 Base-Backbone interact. energy: 0.243 local terms energy: -344.218787 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -82.290 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -97.808 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1181.770569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.770569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.168672 (E_RNA) where: Base-Base interactions energy: -849.845 where: short stacking energy: -354.558 Base-Backbone interact. energy: -1.870 local terms energy: -339.453903 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -69.304 flat angles C4'-P-C4' energy: -69.008 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -97.681 Dist. restrs. and SS energy: 9.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1116.542109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.542109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.258686 (E_RNA) where: Base-Base interactions energy: -794.817 where: short stacking energy: -306.866 Base-Backbone interact. energy: -1.744 local terms energy: -327.697852 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -69.238 flat angles C4'-P-C4' energy: -69.595 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -88.989 Dist. restrs. and SS energy: 7.717 (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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1086.595754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.595754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.682087 (E_RNA) where: Base-Base interactions energy: -795.641 where: short stacking energy: -309.948 Base-Backbone interact. energy: -2.142 local terms energy: -292.899561 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -69.121 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -85.123 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: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1480.206396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.206396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.016185 (E_RNA) where: Base-Base interactions energy: -1042.385 where: short stacking energy: -436.360 Base-Backbone interact. energy: -1.411 local terms energy: -437.219627 where: bonds (distance) C4'-P energy: -84.149 bonds (distance) P-C4' energy: -76.672 flat angles C4'-P-C4' energy: -90.921 flat angles P-C4'-P energy: -59.535 tors. eta vs tors. theta energy: -125.943 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1464.669457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.669457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.774238 (E_RNA) where: Base-Base interactions energy: -1033.233 where: short stacking energy: -421.168 Base-Backbone interact. energy: 3.368 local terms energy: -436.909471 where: bonds (distance) C4'-P energy: -75.961 bonds (distance) P-C4' energy: -78.319 flat angles C4'-P-C4' energy: -92.495 flat angles P-C4'-P energy: -60.630 tors. eta vs tors. theta energy: -129.504 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: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1424.867937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.867937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.605094 (E_RNA) where: Base-Base interactions energy: -994.200 where: short stacking energy: -422.517 Base-Backbone interact. energy: -1.925 local terms energy: -430.479911 where: bonds (distance) C4'-P energy: -73.972 bonds (distance) P-C4' energy: -79.490 flat angles C4'-P-C4' energy: -88.116 flat angles P-C4'-P energy: -65.375 tors. eta vs tors. theta energy: -123.527 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1343.803375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.803375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.152409 (E_RNA) where: Base-Base interactions energy: -959.577 where: short stacking energy: -396.393 Base-Backbone interact. energy: 0.545 local terms energy: -387.120951 where: bonds (distance) C4'-P energy: -62.395 bonds (distance) P-C4' energy: -73.138 flat angles C4'-P-C4' energy: -88.965 flat angles P-C4'-P energy: -52.910 tors. eta vs tors. theta energy: -109.713 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1329.863640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.863640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.108064 (E_RNA) where: Base-Base interactions energy: -925.291 where: short stacking energy: -345.159 Base-Backbone interact. energy: -1.606 local terms energy: -405.211362 where: bonds (distance) C4'-P energy: -72.384 bonds (distance) P-C4' energy: -83.333 flat angles C4'-P-C4' energy: -82.132 flat angles P-C4'-P energy: -57.101 tors. eta vs tors. theta energy: -110.262 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1298.767142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.767142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.145402 (E_RNA) where: Base-Base interactions energy: -925.232 where: short stacking energy: -383.061 Base-Backbone interact. energy: -1.994 local terms energy: -375.919869 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -69.845 flat angles C4'-P-C4' energy: -82.489 flat angles P-C4'-P energy: -51.611 tors. eta vs tors. theta energy: -112.174 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1241.447092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.447092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.154260 (E_RNA) where: Base-Base interactions energy: -888.865 where: short stacking energy: -348.809 Base-Backbone interact. energy: 4.496 local terms energy: -361.785110 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -77.773 flat angles C4'-P-C4' energy: -71.119 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -104.437 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1211.200203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.200203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.424503 (E_RNA) where: Base-Base interactions energy: -845.821 where: short stacking energy: -337.144 Base-Backbone interact. energy: -2.236 local terms energy: -370.366580 where: bonds (distance) C4'-P energy: -70.446 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -85.280 flat angles P-C4'-P energy: -49.935 tors. eta vs tors. theta energy: -103.120 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1165.090588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.090588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.910205 (E_RNA) where: Base-Base interactions energy: -834.821 where: short stacking energy: -341.878 Base-Backbone interact. energy: -0.974 local terms energy: -342.114461 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -83.691 flat angles P-C4'-P energy: -50.240 tors. eta vs tors. theta energy: -99.858 Dist. restrs. and SS energy: 12.820 (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: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1097.121232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.121232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.474300 (E_RNA) where: Base-Base interactions energy: -810.443 where: short stacking energy: -324.773 Base-Backbone interact. energy: -1.343 local terms energy: -289.688426 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -67.091 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -88.260 Dist. restrs. and SS energy: 4.353 (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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1473.876606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.876606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.490998 (E_RNA) where: Base-Base interactions energy: -1037.161 where: short stacking energy: -435.508 Base-Backbone interact. energy: -2.478 local terms energy: -434.852129 where: bonds (distance) C4'-P energy: -77.844 bonds (distance) P-C4' energy: -81.255 flat angles C4'-P-C4' energy: -94.547 flat angles P-C4'-P energy: -59.473 tors. eta vs tors. theta energy: -121.733 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: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1466.160934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.160934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.724795 (E_RNA) where: Base-Base interactions energy: -1042.652 where: short stacking energy: -427.114 Base-Backbone interact. energy: 4.079 local terms energy: -429.151862 where: bonds (distance) C4'-P energy: -71.328 bonds (distance) P-C4' energy: -73.466 flat angles C4'-P-C4' energy: -86.012 flat angles P-C4'-P energy: -64.462 tors. eta vs tors. theta energy: -133.885 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1410.273313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.273313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.804494 (E_RNA) where: Base-Base interactions energy: -1010.186 where: short stacking energy: -419.219 Base-Backbone interact. energy: -1.324 local terms energy: -406.294921 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -68.251 flat angles C4'-P-C4' energy: -97.164 flat angles P-C4'-P energy: -56.303 tors. eta vs tors. theta energy: -120.645 Dist. restrs. and SS energy: 7.531 (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: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1390.033220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.033220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.223028 (E_RNA) where: Base-Base interactions energy: -989.934 where: short stacking energy: -394.892 Base-Backbone interact. energy: -0.835 local terms energy: -400.454462 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -74.563 flat angles C4'-P-C4' energy: -79.019 flat angles P-C4'-P energy: -56.627 tors. eta vs tors. theta energy: -126.653 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1340.803817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.803817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.813812 (E_RNA) where: Base-Base interactions energy: -950.913 where: short stacking energy: -376.571 Base-Backbone interact. energy: 0.145 local terms energy: -391.045797 where: bonds (distance) C4'-P energy: -71.106 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -81.151 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -110.429 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1312.659622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.659622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.478640 (E_RNA) where: Base-Base interactions energy: -947.280 where: short stacking energy: -384.739 Base-Backbone interact. energy: -3.963 local terms energy: -366.235770 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -58.080 tors. eta vs tors. theta energy: -103.501 Dist. restrs. and SS energy: 4.819 (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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1252.242123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.242123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.557921 (E_RNA) where: Base-Base interactions energy: -915.036 where: short stacking energy: -375.237 Base-Backbone interact. energy: 6.158 local terms energy: -350.679758 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -67.931 flat angles C4'-P-C4' energy: -78.762 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -99.187 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: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1197.732134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.732134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.146727 (E_RNA) where: Base-Base interactions energy: -844.740 where: short stacking energy: -346.683 Base-Backbone interact. energy: 0.826 local terms energy: -360.232916 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -77.504 flat angles C4'-P-C4' energy: -77.660 flat angles P-C4'-P energy: -52.412 tors. eta vs tors. theta energy: -104.415 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: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1112.669901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.669901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.248723 (E_RNA) where: Base-Base interactions energy: -796.895 where: short stacking energy: -302.521 Base-Backbone interact. energy: 0.036 local terms energy: -322.389518 where: bonds (distance) C4'-P energy: -62.862 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -74.256 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: 6.579 (S_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: 239 Temperature: 1.350000 Total energy: -1084.092425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.092425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.537013 (E_RNA) where: Base-Base interactions energy: -790.006 where: short stacking energy: -301.022 Base-Backbone interact. energy: 3.269 local terms energy: -301.800165 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -70.354 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -73.479 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1500.002565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.002565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.628500 (E_RNA) where: Base-Base interactions energy: -1056.812 where: short stacking energy: -445.359 Base-Backbone interact. energy: 3.415 local terms energy: -448.231823 where: bonds (distance) C4'-P energy: -70.578 bonds (distance) P-C4' energy: -84.156 flat angles C4'-P-C4' energy: -90.227 flat angles P-C4'-P energy: -72.029 tors. eta vs tors. theta energy: -131.241 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1455.374069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.374069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.333191 (E_RNA) where: Base-Base interactions energy: -1037.236 where: short stacking energy: -434.247 Base-Backbone interact. energy: 0.877 local terms energy: -419.974067 where: bonds (distance) C4'-P energy: -66.808 bonds (distance) P-C4' energy: -75.421 flat angles C4'-P-C4' energy: -89.148 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -128.238 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1391.090986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.090986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.443267 (E_RNA) where: Base-Base interactions energy: -987.762 where: short stacking energy: -401.770 Base-Backbone interact. energy: 0.758 local terms energy: -406.439253 where: bonds (distance) C4'-P energy: -70.959 bonds (distance) P-C4' energy: -83.873 flat angles C4'-P-C4' energy: -83.710 flat angles P-C4'-P energy: -57.635 tors. eta vs tors. theta energy: -110.262 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: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1368.281701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.281701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.096353 (E_RNA) where: Base-Base interactions energy: -983.469 where: short stacking energy: -396.153 Base-Backbone interact. energy: -2.700 local terms energy: -383.927007 where: bonds (distance) C4'-P energy: -69.157 bonds (distance) P-C4' energy: -73.213 flat angles C4'-P-C4' energy: -83.702 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -111.238 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: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1333.242562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.242562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.750218 (E_RNA) where: Base-Base interactions energy: -969.163 where: short stacking energy: -391.452 Base-Backbone interact. energy: -0.312 local terms energy: -365.275083 where: bonds (distance) C4'-P energy: -69.361 bonds (distance) P-C4' energy: -63.789 flat angles C4'-P-C4' energy: -81.440 flat angles P-C4'-P energy: -48.381 tors. eta vs tors. theta energy: -102.304 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1294.963305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.963305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.915703 (E_RNA) where: Base-Base interactions energy: -931.585 where: short stacking energy: -385.972 Base-Backbone interact. energy: 6.242 local terms energy: -372.572242 where: bonds (distance) C4'-P energy: -62.789 bonds (distance) P-C4' energy: -70.475 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -111.619 Dist. restrs. and SS energy: 2.952 (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: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1237.609029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.609029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.141000 (E_RNA) where: Base-Base interactions energy: -890.414 where: short stacking energy: -350.728 Base-Backbone interact. energy: -1.066 local terms energy: -347.660513 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -74.977 flat angles C4'-P-C4' energy: -72.510 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -91.471 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1188.212553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.212553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.870528 (E_RNA) where: Base-Base interactions energy: -846.910 where: short stacking energy: -343.652 Base-Backbone interact. energy: 3.689 local terms energy: -356.649798 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -76.655 flat angles P-C4'-P energy: -50.680 tors. eta vs tors. theta energy: -107.580 Dist. restrs. and SS energy: 11.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1158.095321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.095321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.755582 (E_RNA) where: Base-Base interactions energy: -838.835 where: short stacking energy: -332.054 Base-Backbone interact. energy: -1.164 local terms energy: -323.756934 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -62.486 flat angles C4'-P-C4' energy: -73.939 flat angles P-C4'-P energy: -47.602 tors. eta vs tors. theta energy: -92.305 Dist. restrs. and SS energy: 5.660 (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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1085.171789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.171789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.987479 (E_RNA) where: Base-Base interactions energy: -752.987 where: short stacking energy: -289.793 Base-Backbone interact. energy: 1.607 local terms energy: -343.607364 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -72.553 flat angles P-C4'-P energy: -60.261 tors. eta vs tors. theta energy: -91.436 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1500.692367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.692367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.322132 (E_RNA) where: Base-Base interactions energy: -1051.900 where: short stacking energy: -437.835 Base-Backbone interact. energy: -3.666 local terms energy: -447.756133 where: bonds (distance) C4'-P energy: -86.214 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -87.116 flat angles P-C4'-P energy: -67.079 tors. eta vs tors. theta energy: -136.229 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1459.804226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.804226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.690895 (E_RNA) where: Base-Base interactions energy: -1036.787 where: short stacking energy: -425.109 Base-Backbone interact. energy: -0.733 local terms energy: -423.171033 where: bonds (distance) C4'-P energy: -76.694 bonds (distance) P-C4' energy: -79.093 flat angles C4'-P-C4' energy: -79.375 flat angles P-C4'-P energy: -59.422 tors. eta vs tors. theta energy: -128.586 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: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1404.004591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.004591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.813598 (E_RNA) where: Base-Base interactions energy: -995.002 where: short stacking energy: -405.794 Base-Backbone interact. energy: 2.527 local terms energy: -414.338897 where: bonds (distance) C4'-P energy: -72.358 bonds (distance) P-C4' energy: -74.979 flat angles C4'-P-C4' energy: -88.095 flat angles P-C4'-P energy: -61.648 tors. eta vs tors. theta energy: -117.259 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1367.067249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.067249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.951044 (E_RNA) where: Base-Base interactions energy: -975.713 where: short stacking energy: -383.873 Base-Backbone interact. energy: -2.688 local terms energy: -390.550399 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -82.226 flat angles C4'-P-C4' energy: -87.381 flat angles P-C4'-P energy: -60.888 tors. eta vs tors. theta energy: -109.005 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1355.602255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.602255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.769752 (E_RNA) where: Base-Base interactions energy: -974.281 where: short stacking energy: -414.071 Base-Backbone interact. energy: 0.820 local terms energy: -383.308603 where: bonds (distance) C4'-P energy: -67.665 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -82.216 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -120.868 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1286.094271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.094271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.834956 (E_RNA) where: Base-Base interactions energy: -913.431 where: short stacking energy: -372.028 Base-Backbone interact. energy: 1.038 local terms energy: -376.442731 where: bonds (distance) C4'-P energy: -74.966 bonds (distance) P-C4' energy: -69.377 flat angles C4'-P-C4' energy: -81.104 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -100.048 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1242.920474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.920474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.912502 (E_RNA) where: Base-Base interactions energy: -899.740 where: short stacking energy: -365.094 Base-Backbone interact. energy: -1.647 local terms energy: -343.525026 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -65.904 flat angles C4'-P-C4' energy: -72.532 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -102.810 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1190.036246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.036246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.362215 (E_RNA) where: Base-Base interactions energy: -862.597 where: short stacking energy: -333.924 Base-Backbone interact. energy: -2.654 local terms energy: -330.111077 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -60.368 flat angles C4'-P-C4' energy: -79.948 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -99.299 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1083.336716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.336716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.710433 (E_RNA) where: Base-Base interactions energy: -788.163 where: short stacking energy: -298.670 Base-Backbone interact. energy: -1.163 local terms energy: -301.384314 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -73.370 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -69.627 Dist. restrs. and SS energy: 7.374 (S_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: 241 Temperature: 1.350000 Total energy: -1063.530735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.530735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.176295 (E_RNA) where: Base-Base interactions energy: -778.701 where: short stacking energy: -299.858 Base-Backbone interact. energy: -2.799 local terms energy: -295.675771 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -83.539 Dist. restrs. and SS energy: 13.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1494.928077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.928077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.019031 (E_RNA) where: Base-Base interactions energy: -1062.037 where: short stacking energy: -429.735 Base-Backbone interact. energy: -2.565 local terms energy: -432.416884 where: bonds (distance) C4'-P energy: -78.669 bonds (distance) P-C4' energy: -75.381 flat angles C4'-P-C4' energy: -87.568 flat angles P-C4'-P energy: -65.336 tors. eta vs tors. theta energy: -125.462 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1444.450921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.450921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.109593 (E_RNA) where: Base-Base interactions energy: -1019.838 where: short stacking energy: -423.395 Base-Backbone interact. energy: -3.065 local terms energy: -422.206461 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -77.076 flat angles C4'-P-C4' energy: -90.465 flat angles P-C4'-P energy: -61.032 tors. eta vs tors. theta energy: -123.816 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1394.111769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.111769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.544243 (E_RNA) where: Base-Base interactions energy: -986.261 where: short stacking energy: -392.938 Base-Backbone interact. energy: -1.077 local terms energy: -409.206923 where: bonds (distance) C4'-P energy: -81.221 bonds (distance) P-C4' energy: -68.690 flat angles C4'-P-C4' energy: -89.685 flat angles P-C4'-P energy: -55.667 tors. eta vs tors. theta energy: -113.943 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1370.523376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.523376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.437085 (E_RNA) where: Base-Base interactions energy: -970.025 where: short stacking energy: -385.374 Base-Backbone interact. energy: -2.995 local terms energy: -398.416681 where: bonds (distance) C4'-P energy: -71.569 bonds (distance) P-C4' energy: -67.451 flat angles C4'-P-C4' energy: -85.271 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -121.392 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1332.294998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.294998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.878217 (E_RNA) where: Base-Base interactions energy: -949.789 where: short stacking energy: -390.049 Base-Backbone interact. energy: 0.367 local terms energy: -383.456862 where: bonds (distance) C4'-P energy: -65.809 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -84.979 flat angles P-C4'-P energy: -51.815 tors. eta vs tors. theta energy: -114.371 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1293.656661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.656661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.166666 (E_RNA) where: Base-Base interactions energy: -922.736 where: short stacking energy: -365.503 Base-Backbone interact. energy: -1.202 local terms energy: -372.228768 where: bonds (distance) C4'-P energy: -69.220 bonds (distance) P-C4' energy: -66.147 flat angles C4'-P-C4' energy: -80.201 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -103.719 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1246.872153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.872153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.112232 (E_RNA) where: Base-Base interactions energy: -879.958 where: short stacking energy: -357.408 Base-Backbone interact. energy: 3.725 local terms energy: -373.879152 where: bonds (distance) C4'-P energy: -75.700 bonds (distance) P-C4' energy: -77.473 flat angles C4'-P-C4' energy: -80.345 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -90.367 Dist. restrs. and SS energy: 3.240 (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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1213.335533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.335533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.176100 (E_RNA) where: Base-Base interactions energy: -858.500 where: short stacking energy: -331.275 Base-Backbone interact. energy: -1.178 local terms energy: -355.497856 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -63.029 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -99.086 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1146.679546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.679546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.989475 (E_RNA) where: Base-Base interactions energy: -837.376 where: short stacking energy: -312.857 Base-Backbone interact. energy: -0.795 local terms energy: -314.818217 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -67.224 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -53.435 tors. eta vs tors. theta energy: -77.070 Dist. restrs. and SS energy: 6.310 (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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1082.273527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.273527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.799517 (E_RNA) where: Base-Base interactions energy: -755.999 where: short stacking energy: -280.021 Base-Backbone interact. energy: -0.977 local terms energy: -329.822894 where: bonds (distance) C4'-P energy: -70.202 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -66.637 flat angles P-C4'-P energy: -56.422 tors. eta vs tors. theta energy: -68.550 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1509.215061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.215061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.323798 (E_RNA) where: Base-Base interactions energy: -1064.456 where: short stacking energy: -444.045 Base-Backbone interact. energy: 4.061 local terms energy: -450.929303 where: bonds (distance) C4'-P energy: -71.832 bonds (distance) P-C4' energy: -80.045 flat angles C4'-P-C4' energy: -93.930 flat angles P-C4'-P energy: -68.656 tors. eta vs tors. theta energy: -136.467 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: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1445.100540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.100540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.591448 (E_RNA) where: Base-Base interactions energy: -1013.428 where: short stacking energy: -420.527 Base-Backbone interact. energy: -2.572 local terms energy: -430.591632 where: bonds (distance) C4'-P energy: -79.437 bonds (distance) P-C4' energy: -79.719 flat angles C4'-P-C4' energy: -89.558 flat angles P-C4'-P energy: -56.305 tors. eta vs tors. theta energy: -125.572 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: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1408.581572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.581572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.133141 (E_RNA) where: Base-Base interactions energy: -1009.363 where: short stacking energy: -408.358 Base-Backbone interact. energy: 5.185 local terms energy: -407.955086 where: bonds (distance) C4'-P energy: -72.523 bonds (distance) P-C4' energy: -69.701 flat angles C4'-P-C4' energy: -87.707 flat angles P-C4'-P energy: -62.770 tors. eta vs tors. theta energy: -115.254 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1361.123032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.123032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.247829 (E_RNA) where: Base-Base interactions energy: -977.960 where: short stacking energy: -379.814 Base-Backbone interact. energy: -0.864 local terms energy: -383.423866 where: bonds (distance) C4'-P energy: -66.346 bonds (distance) P-C4' energy: -64.131 flat angles C4'-P-C4' energy: -82.961 flat angles P-C4'-P energy: -55.022 tors. eta vs tors. theta energy: -114.965 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: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1363.162052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.162052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.014817 (E_RNA) where: Base-Base interactions energy: -980.137 where: short stacking energy: -394.377 Base-Backbone interact. energy: 1.687 local terms energy: -386.565492 where: bonds (distance) C4'-P energy: -73.502 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -84.715 flat angles P-C4'-P energy: -56.478 tors. eta vs tors. theta energy: -107.823 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1266.988842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.988842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.933150 (E_RNA) where: Base-Base interactions energy: -905.258 where: short stacking energy: -352.409 Base-Backbone interact. energy: -0.431 local terms energy: -365.243672 where: bonds (distance) C4'-P energy: -66.867 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -78.311 flat angles P-C4'-P energy: -58.561 tors. eta vs tors. theta energy: -100.087 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1264.412628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.412628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.582507 (E_RNA) where: Base-Base interactions energy: -905.075 where: short stacking energy: -359.135 Base-Backbone interact. energy: -3.709 local terms energy: -358.798489 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -74.258 flat angles C4'-P-C4' energy: -68.382 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -106.333 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1179.005047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.005047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.294268 (E_RNA) where: Base-Base interactions energy: -842.578 where: short stacking energy: -331.197 Base-Backbone interact. energy: 3.238 local terms energy: -344.954274 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -71.014 flat angles C4'-P-C4' energy: -77.595 flat angles P-C4'-P energy: -46.164 tors. eta vs tors. theta energy: -94.778 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1203.677772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.677772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.589766 (E_RNA) where: Base-Base interactions energy: -866.774 where: short stacking energy: -353.748 Base-Backbone interact. energy: -0.713 local terms energy: -340.102849 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -70.236 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -110.341 Dist. restrs. and SS energy: 3.912 (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: 243 Temperature: 1.350000 Total energy: -1096.837980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.837980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.369105 (E_RNA) where: Base-Base interactions energy: -791.150 where: short stacking energy: -319.142 Base-Backbone interact. energy: 1.259 local terms energy: -314.478643 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -64.712 flat angles C4'-P-C4' energy: -65.231 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -94.080 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1485.386868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.386868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.919071 (E_RNA) where: Base-Base interactions energy: -1050.963 where: short stacking energy: -444.675 Base-Backbone interact. energy: -3.898 local terms energy: -432.058385 where: bonds (distance) C4'-P energy: -71.132 bonds (distance) P-C4' energy: -78.791 flat angles C4'-P-C4' energy: -88.901 flat angles P-C4'-P energy: -60.311 tors. eta vs tors. theta energy: -132.923 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1457.756139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.756139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.692593 (E_RNA) where: Base-Base interactions energy: -1007.373 where: short stacking energy: -424.875 Base-Backbone interact. energy: -1.404 local terms energy: -449.915850 where: bonds (distance) C4'-P energy: -77.256 bonds (distance) P-C4' energy: -86.147 flat angles C4'-P-C4' energy: -86.469 flat angles P-C4'-P energy: -68.161 tors. eta vs tors. theta energy: -131.883 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1398.050981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.050981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.783092 (E_RNA) where: Base-Base interactions energy: -1002.173 where: short stacking energy: -426.483 Base-Backbone interact. energy: 5.387 local terms energy: -404.997770 where: bonds (distance) C4'-P energy: -65.144 bonds (distance) P-C4' energy: -72.182 flat angles C4'-P-C4' energy: -86.094 flat angles P-C4'-P energy: -60.030 tors. eta vs tors. theta energy: -121.547 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: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1365.227006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.227006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.001431 (E_RNA) where: Base-Base interactions energy: -958.500 where: short stacking energy: -401.526 Base-Backbone interact. energy: -1.518 local terms energy: -405.983273 where: bonds (distance) C4'-P energy: -74.276 bonds (distance) P-C4' energy: -68.740 flat angles C4'-P-C4' energy: -89.211 flat angles P-C4'-P energy: -59.095 tors. eta vs tors. theta energy: -114.662 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1346.775163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.775163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.804768 (E_RNA) where: Base-Base interactions energy: -968.792 where: short stacking energy: -386.828 Base-Backbone interact. energy: -1.535 local terms energy: -377.477523 where: bonds (distance) C4'-P energy: -73.711 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -82.247 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -117.065 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1260.247378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.247378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.725709 (E_RNA) where: Base-Base interactions energy: -897.927 where: short stacking energy: -349.349 Base-Backbone interact. energy: -3.021 local terms energy: -360.777162 where: bonds (distance) C4'-P energy: -73.329 bonds (distance) P-C4' energy: -73.774 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -44.910 tors. eta vs tors. theta energy: -100.786 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: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1257.743397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.743397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.838325 (E_RNA) where: Base-Base interactions energy: -892.051 where: short stacking energy: -374.538 Base-Backbone interact. energy: 3.941 local terms energy: -374.728387 where: bonds (distance) C4'-P energy: -75.391 bonds (distance) P-C4' energy: -56.129 flat angles C4'-P-C4' energy: -83.767 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -104.168 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1178.333554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.333554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.620302 (E_RNA) where: Base-Base interactions energy: -857.127 where: short stacking energy: -330.268 Base-Backbone interact. energy: -0.108 local terms energy: -325.385744 where: bonds (distance) C4'-P energy: -71.542 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -67.428 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -85.463 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1179.751831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.751831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.340072 (E_RNA) where: Base-Base interactions energy: -836.756 where: short stacking energy: -330.237 Base-Backbone interact. energy: -1.441 local terms energy: -345.143246 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -69.473 flat angles P-C4'-P energy: -47.552 tors. eta vs tors. theta energy: -97.996 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1065.538274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.538274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.090116 (E_RNA) where: Base-Base interactions energy: -756.859 where: short stacking energy: -300.008 Base-Backbone interact. energy: -3.669 local terms energy: -317.561988 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -52.858 tors. eta vs tors. theta energy: -84.461 Dist. restrs. and SS energy: 12.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1517.692152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.692152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.161674 (E_RNA) where: Base-Base interactions energy: -1078.840 where: short stacking energy: -443.583 Base-Backbone interact. energy: -1.920 local terms energy: -438.401768 where: bonds (distance) C4'-P energy: -69.414 bonds (distance) P-C4' energy: -80.032 flat angles C4'-P-C4' energy: -93.926 flat angles P-C4'-P energy: -65.260 tors. eta vs tors. theta energy: -129.771 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: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1434.416923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.416923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.327900 (E_RNA) where: Base-Base interactions energy: -1033.981 where: short stacking energy: -407.634 Base-Backbone interact. energy: -0.238 local terms energy: -403.108524 where: bonds (distance) C4'-P energy: -71.385 bonds (distance) P-C4' energy: -71.535 flat angles C4'-P-C4' energy: -92.897 flat angles P-C4'-P energy: -53.505 tors. eta vs tors. theta energy: -113.787 Dist. restrs. and SS energy: 2.911 (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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1420.142063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.142063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.605959 (E_RNA) where: Base-Base interactions energy: -990.967 where: short stacking energy: -395.239 Base-Backbone interact. energy: -4.361 local terms energy: -426.277228 where: bonds (distance) C4'-P energy: -69.908 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -93.292 flat angles P-C4'-P energy: -62.714 tors. eta vs tors. theta energy: -119.083 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1372.629447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.629447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.567892 (E_RNA) where: Base-Base interactions energy: -979.552 where: short stacking energy: -395.885 Base-Backbone interact. energy: 7.834 local terms energy: -401.850541 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -77.360 flat angles C4'-P-C4' energy: -81.642 flat angles P-C4'-P energy: -58.980 tors. eta vs tors. theta energy: -111.984 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1321.446580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.446580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.215132 (E_RNA) where: Base-Base interactions energy: -938.644 where: short stacking energy: -381.057 Base-Backbone interact. energy: 0.636 local terms energy: -385.207087 where: bonds (distance) C4'-P energy: -66.762 bonds (distance) P-C4' energy: -73.158 flat angles C4'-P-C4' energy: -83.960 flat angles P-C4'-P energy: -55.937 tors. eta vs tors. theta energy: -105.389 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1288.140649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.140649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.143723 (E_RNA) where: Base-Base interactions energy: -917.758 where: short stacking energy: -374.707 Base-Backbone interact. energy: 1.026 local terms energy: -375.411756 where: bonds (distance) C4'-P energy: -71.162 bonds (distance) P-C4' energy: -73.312 flat angles C4'-P-C4' energy: -77.612 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -110.695 Dist. restrs. and SS energy: 4.003 (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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1231.964656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.964656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.106788 (E_RNA) where: Base-Base interactions energy: -878.528 where: short stacking energy: -347.375 Base-Backbone interact. energy: -2.099 local terms energy: -356.479891 where: bonds (distance) C4'-P energy: -62.404 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -76.067 flat angles P-C4'-P energy: -51.859 tors. eta vs tors. theta energy: -100.148 Dist. restrs. and SS energy: 5.142 (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: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1228.196113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.196113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.037681 (E_RNA) where: Base-Base interactions energy: -889.496 where: short stacking energy: -361.917 Base-Backbone interact. energy: -1.681 local terms energy: -341.861198 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -63.667 flat angles C4'-P-C4' energy: -84.811 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -96.438 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: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1109.196482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.196482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.051295 (E_RNA) where: Base-Base interactions energy: -813.709 where: short stacking energy: -330.138 Base-Backbone interact. energy: -1.814 local terms energy: -298.528093 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -71.210 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -84.973 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: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1092.327342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.327342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.055830 (E_RNA) where: Base-Base interactions energy: -791.559 where: short stacking energy: -325.818 Base-Backbone interact. energy: -1.140 local terms energy: -307.357450 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -63.529 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -86.104 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1514.718133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.718133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.205776 (E_RNA) where: Base-Base interactions energy: -1078.160 where: short stacking energy: -446.664 Base-Backbone interact. energy: -0.137 local terms energy: -437.908422 where: bonds (distance) C4'-P energy: -64.969 bonds (distance) P-C4' energy: -86.071 flat angles C4'-P-C4' energy: -87.610 flat angles P-C4'-P energy: -69.238 tors. eta vs tors. theta energy: -130.019 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: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1452.162635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.162635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.449783 (E_RNA) where: Base-Base interactions energy: -1025.634 where: short stacking energy: -416.501 Base-Backbone interact. energy: -2.344 local terms energy: -427.472197 where: bonds (distance) C4'-P energy: -83.534 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -87.797 flat angles P-C4'-P energy: -59.499 tors. eta vs tors. theta energy: -122.696 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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1419.863160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.863160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.891892 (E_RNA) where: Base-Base interactions energy: -993.113 where: short stacking energy: -395.206 Base-Backbone interact. energy: -3.065 local terms energy: -424.714102 where: bonds (distance) C4'-P energy: -84.760 bonds (distance) P-C4' energy: -76.453 flat angles C4'-P-C4' energy: -89.214 flat angles P-C4'-P energy: -56.970 tors. eta vs tors. theta energy: -117.317 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: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1412.782361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.782361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.225657 (E_RNA) where: Base-Base interactions energy: -1012.472 where: short stacking energy: -414.877 Base-Backbone interact. energy: 7.458 local terms energy: -409.212150 where: bonds (distance) C4'-P energy: -68.135 bonds (distance) P-C4' energy: -72.251 flat angles C4'-P-C4' energy: -85.256 flat angles P-C4'-P energy: -67.518 tors. eta vs tors. theta energy: -116.052 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: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1320.951376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.951376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.328627 (E_RNA) where: Base-Base interactions energy: -962.889 where: short stacking energy: -378.660 Base-Backbone interact. energy: -0.762 local terms energy: -358.677655 where: bonds (distance) C4'-P energy: -70.441 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -76.654 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -101.512 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1297.961883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.961883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.837315 (E_RNA) where: Base-Base interactions energy: -929.006 where: short stacking energy: -374.152 Base-Backbone interact. energy: -1.040 local terms energy: -370.791271 where: bonds (distance) C4'-P energy: -66.905 bonds (distance) P-C4' energy: -68.170 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -51.872 tors. eta vs tors. theta energy: -104.569 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1263.994647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.994647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.814018 (E_RNA) where: Base-Base interactions energy: -898.539 where: short stacking energy: -372.896 Base-Backbone interact. energy: -1.716 local terms energy: -366.558797 where: bonds (distance) C4'-P energy: -58.819 bonds (distance) P-C4' energy: -66.270 flat angles C4'-P-C4' energy: -83.845 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -114.997 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1172.590717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.590717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.612479 (E_RNA) where: Base-Base interactions energy: -853.051 where: short stacking energy: -333.222 Base-Backbone interact. energy: -1.292 local terms energy: -323.269207 where: bonds (distance) C4'-P energy: -60.080 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -88.397 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1139.118029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.118029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.870560 (E_RNA) where: Base-Base interactions energy: -815.452 where: short stacking energy: -327.499 Base-Backbone interact. energy: -3.693 local terms energy: -328.725951 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -51.045 tors. eta vs tors. theta energy: -96.550 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1103.176576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.176576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.601652 (E_RNA) where: Base-Base interactions energy: -800.533 where: short stacking energy: -307.978 Base-Backbone interact. energy: 3.196 local terms energy: -319.264178 where: bonds (distance) C4'-P energy: -60.026 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -67.336 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -82.368 Dist. restrs. and SS energy: 13.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1498.051715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.051715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.992695 (E_RNA) where: Base-Base interactions energy: -1050.233 where: short stacking energy: -439.024 Base-Backbone interact. energy: 2.842 local terms energy: -452.602320 where: bonds (distance) C4'-P energy: -77.648 bonds (distance) P-C4' energy: -78.782 flat angles C4'-P-C4' energy: -92.535 flat angles P-C4'-P energy: -71.210 tors. eta vs tors. theta energy: -132.426 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1461.753738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.753738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.376756 (E_RNA) where: Base-Base interactions energy: -1043.273 where: short stacking energy: -418.052 Base-Backbone interact. energy: -1.689 local terms energy: -419.414767 where: bonds (distance) C4'-P energy: -77.112 bonds (distance) P-C4' energy: -73.704 flat angles C4'-P-C4' energy: -83.368 flat angles P-C4'-P energy: -62.128 tors. eta vs tors. theta energy: -123.104 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1403.968248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.968248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.371050 (E_RNA) where: Base-Base interactions energy: -982.598 where: short stacking energy: -401.484 Base-Backbone interact. energy: -2.370 local terms energy: -419.403183 where: bonds (distance) C4'-P energy: -75.017 bonds (distance) P-C4' energy: -77.497 flat angles C4'-P-C4' energy: -88.581 flat angles P-C4'-P energy: -61.130 tors. eta vs tors. theta energy: -117.178 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1400.614293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.614293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.122173 (E_RNA) where: Base-Base interactions energy: -1002.780 where: short stacking energy: -414.653 Base-Backbone interact. energy: 3.738 local terms energy: -402.079528 where: bonds (distance) C4'-P energy: -74.356 bonds (distance) P-C4' energy: -76.508 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -52.496 tors. eta vs tors. theta energy: -125.724 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1307.872418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.872418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.156718 (E_RNA) where: Base-Base interactions energy: -937.465 where: short stacking energy: -377.405 Base-Backbone interact. energy: 2.370 local terms energy: -374.061579 where: bonds (distance) C4'-P energy: -67.025 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -82.415 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -114.411 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1276.932439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.932439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.947355 (E_RNA) where: Base-Base interactions energy: -919.718 where: short stacking energy: -369.971 Base-Backbone interact. energy: -4.050 local terms energy: -358.179725 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -70.504 flat angles C4'-P-C4' energy: -74.650 flat angles P-C4'-P energy: -54.703 tors. eta vs tors. theta energy: -104.139 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1300.250472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.250472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.860046 (E_RNA) where: Base-Base interactions energy: -942.745 where: short stacking energy: -382.875 Base-Backbone interact. energy: 2.860 local terms energy: -362.974585 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -78.295 flat angles P-C4'-P energy: -50.792 tors. eta vs tors. theta energy: -109.163 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1223.320156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.320156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.215114 (E_RNA) where: Base-Base interactions energy: -867.489 where: short stacking energy: -340.101 Base-Backbone interact. energy: -2.240 local terms energy: -355.485926 where: bonds (distance) C4'-P energy: -65.508 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -78.575 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -99.393 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1122.065031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.065031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.487896 (E_RNA) where: Base-Base interactions energy: -783.249 where: short stacking energy: -298.606 Base-Backbone interact. energy: -1.235 local terms energy: -342.003634 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -76.105 flat angles C4'-P-C4' energy: -70.710 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -93.258 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1119.180064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.180064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.342543 (E_RNA) where: Base-Base interactions energy: -815.063 where: short stacking energy: -322.801 Base-Backbone interact. energy: -3.663 local terms energy: -305.616803 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -90.647 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: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1492.459384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.459384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.685544 (E_RNA) where: Base-Base interactions energy: -1053.147 where: short stacking energy: -433.229 Base-Backbone interact. energy: -1.394 local terms energy: -440.144344 where: bonds (distance) C4'-P energy: -80.257 bonds (distance) P-C4' energy: -81.084 flat angles C4'-P-C4' energy: -88.313 flat angles P-C4'-P energy: -61.258 tors. eta vs tors. theta energy: -129.232 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1447.590186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.590186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.281032 (E_RNA) where: Base-Base interactions energy: -1026.905 where: short stacking energy: -413.110 Base-Backbone interact. energy: 2.141 local terms energy: -425.517229 where: bonds (distance) C4'-P energy: -68.614 bonds (distance) P-C4' energy: -82.469 flat angles C4'-P-C4' energy: -92.457 flat angles P-C4'-P energy: -61.676 tors. eta vs tors. theta energy: -120.302 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: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1394.598667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.598667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.229641 (E_RNA) where: Base-Base interactions energy: -990.867 where: short stacking energy: -407.082 Base-Backbone interact. energy: 1.241 local terms energy: -406.603535 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -72.693 flat angles C4'-P-C4' energy: -91.238 flat angles P-C4'-P energy: -63.174 tors. eta vs tors. theta energy: -117.754 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: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1389.419770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.419770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.823340 (E_RNA) where: Base-Base interactions energy: -1009.584 where: short stacking energy: -407.922 Base-Backbone interact. energy: 6.606 local terms energy: -387.845797 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -67.662 flat angles C4'-P-C4' energy: -86.541 flat angles P-C4'-P energy: -65.057 tors. eta vs tors. theta energy: -121.520 Dist. restrs. and SS energy: 1.404 (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: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1317.878900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.878900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.080483 (E_RNA) where: Base-Base interactions energy: -945.223 where: short stacking energy: -372.053 Base-Backbone interact. energy: -0.523 local terms energy: -373.334500 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -81.676 flat angles P-C4'-P energy: -51.402 tors. eta vs tors. theta energy: -112.074 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1276.683972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.683972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.595136 (E_RNA) where: Base-Base interactions energy: -894.441 where: short stacking energy: -355.921 Base-Backbone interact. energy: -1.237 local terms energy: -384.917953 where: bonds (distance) C4'-P energy: -76.907 bonds (distance) P-C4' energy: -72.620 flat angles C4'-P-C4' energy: -84.746 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -99.891 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: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1243.686982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.686982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.306052 (E_RNA) where: Base-Base interactions energy: -907.776 where: short stacking energy: -370.969 Base-Backbone interact. energy: -1.743 local terms energy: -335.786822 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -96.708 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1253.249610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.249610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.980529 (E_RNA) where: Base-Base interactions energy: -911.870 where: short stacking energy: -367.897 Base-Backbone interact. energy: -1.473 local terms energy: -340.637238 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -60.784 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -57.575 tors. eta vs tors. theta energy: -104.663 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: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1124.309686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.309686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.015125 (E_RNA) where: Base-Base interactions energy: -806.398 where: short stacking energy: -315.716 Base-Backbone interact. energy: -2.152 local terms energy: -321.465624 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -64.823 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -84.755 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1138.154188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.154188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.635950 (E_RNA) where: Base-Base interactions energy: -812.183 where: short stacking energy: -337.113 Base-Backbone interact. energy: -1.280 local terms energy: -332.173219 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -62.506 flat angles C4'-P-C4' energy: -74.823 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -92.221 Dist. restrs. and SS energy: 7.482 (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: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1491.824291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.824291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.913196 (E_RNA) where: Base-Base interactions energy: -1044.896 where: short stacking energy: -434.950 Base-Backbone interact. energy: -0.696 local terms energy: -447.321902 where: bonds (distance) C4'-P energy: -89.898 bonds (distance) P-C4' energy: -75.334 flat angles C4'-P-C4' energy: -90.853 flat angles P-C4'-P energy: -60.043 tors. eta vs tors. theta energy: -131.193 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: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1485.323858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.323858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.896613 (E_RNA) where: Base-Base interactions energy: -1044.259 where: short stacking energy: -438.444 Base-Backbone interact. energy: 0.368 local terms energy: -443.005284 where: bonds (distance) C4'-P energy: -77.173 bonds (distance) P-C4' energy: -78.139 flat angles C4'-P-C4' energy: -92.624 flat angles P-C4'-P energy: -66.650 tors. eta vs tors. theta energy: -128.420 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1402.764248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.764248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.797899 (E_RNA) where: Base-Base interactions energy: -988.796 where: short stacking energy: -410.244 Base-Backbone interact. energy: -2.415 local terms energy: -412.586812 where: bonds (distance) C4'-P energy: -72.646 bonds (distance) P-C4' energy: -72.355 flat angles C4'-P-C4' energy: -86.951 flat angles P-C4'-P energy: -62.239 tors. eta vs tors. theta energy: -118.396 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1363.946361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.946361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.978256 (E_RNA) where: Base-Base interactions energy: -969.446 where: short stacking energy: -384.196 Base-Backbone interact. energy: -1.714 local terms energy: -394.818364 where: bonds (distance) C4'-P energy: -72.957 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -85.284 flat angles P-C4'-P energy: -65.584 tors. eta vs tors. theta energy: -107.842 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1354.092965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.092965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.825294 (E_RNA) where: Base-Base interactions energy: -969.506 where: short stacking energy: -388.958 Base-Backbone interact. energy: 0.977 local terms energy: -386.296487 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -65.134 flat angles C4'-P-C4' energy: -89.572 flat angles P-C4'-P energy: -65.224 tors. eta vs tors. theta energy: -110.747 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1278.544019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.544019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.622854 (E_RNA) where: Base-Base interactions energy: -920.337 where: short stacking energy: -365.608 Base-Backbone interact. energy: 7.997 local terms energy: -371.282691 where: bonds (distance) C4'-P energy: -74.115 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -79.109 flat angles P-C4'-P energy: -52.079 tors. eta vs tors. theta energy: -108.293 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: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1235.823540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.823540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.551355 (E_RNA) where: Base-Base interactions energy: -896.124 where: short stacking energy: -342.750 Base-Backbone interact. energy: -1.489 local terms energy: -343.938420 where: bonds (distance) C4'-P energy: -63.070 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -72.692 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -92.752 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1227.220643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.220643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.781026 (E_RNA) where: Base-Base interactions energy: -869.989 where: short stacking energy: -347.240 Base-Backbone interact. energy: -3.916 local terms energy: -354.876035 where: bonds (distance) C4'-P energy: -60.101 bonds (distance) P-C4' energy: -78.606 flat angles C4'-P-C4' energy: -82.033 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -98.959 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1114.274069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.274069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.460950 (E_RNA) where: Base-Base interactions energy: -784.092 where: short stacking energy: -301.652 Base-Backbone interact. energy: -3.144 local terms energy: -331.225260 where: bonds (distance) C4'-P energy: -68.291 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -84.539 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -72.356 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1113.149019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.149019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.587411 (E_RNA) where: Base-Base interactions energy: -789.282 where: short stacking energy: -317.544 Base-Backbone interact. energy: -2.418 local terms energy: -328.887280 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -71.283 flat angles C4'-P-C4' energy: -70.558 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -93.198 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1464.926894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.926894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.185560 (E_RNA) where: Base-Base interactions energy: -1027.017 where: short stacking energy: -420.465 Base-Backbone interact. energy: -2.836 local terms energy: -436.332819 where: bonds (distance) C4'-P energy: -79.273 bonds (distance) P-C4' energy: -74.244 flat angles C4'-P-C4' energy: -94.613 flat angles P-C4'-P energy: -57.881 tors. eta vs tors. theta energy: -130.321 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1464.071415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.071415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.637916 (E_RNA) where: Base-Base interactions energy: -1042.920 where: short stacking energy: -434.347 Base-Backbone interact. energy: -1.327 local terms energy: -421.390334 where: bonds (distance) C4'-P energy: -74.823 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -85.704 flat angles P-C4'-P energy: -65.885 tors. eta vs tors. theta energy: -126.005 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1390.897529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.897529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.640372 (E_RNA) where: Base-Base interactions energy: -982.772 where: short stacking energy: -416.581 Base-Backbone interact. energy: -0.334 local terms energy: -408.534274 where: bonds (distance) C4'-P energy: -73.261 bonds (distance) P-C4' energy: -78.388 flat angles C4'-P-C4' energy: -84.986 flat angles P-C4'-P energy: -51.823 tors. eta vs tors. theta energy: -120.076 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1341.573885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.573885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.986185 (E_RNA) where: Base-Base interactions energy: -950.547 where: short stacking energy: -386.453 Base-Backbone interact. energy: 5.376 local terms energy: -397.815562 where: bonds (distance) C4'-P energy: -75.104 bonds (distance) P-C4' energy: -75.632 flat angles C4'-P-C4' energy: -74.943 flat angles P-C4'-P energy: -55.776 tors. eta vs tors. theta energy: -116.360 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1337.879467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.879467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.655187 (E_RNA) where: Base-Base interactions energy: -955.507 where: short stacking energy: -374.949 Base-Backbone interact. energy: 1.738 local terms energy: -384.885996 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -76.995 flat angles C4'-P-C4' energy: -80.497 flat angles P-C4'-P energy: -60.419 tors. eta vs tors. theta energy: -105.423 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1335.591953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.591953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.229174 (E_RNA) where: Base-Base interactions energy: -954.434 where: short stacking energy: -392.511 Base-Backbone interact. energy: -1.898 local terms energy: -382.897088 where: bonds (distance) C4'-P energy: -58.228 bonds (distance) P-C4' energy: -70.222 flat angles C4'-P-C4' energy: -87.949 flat angles P-C4'-P energy: -59.566 tors. eta vs tors. theta energy: -106.933 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1231.216701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.216701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.683583 (E_RNA) where: Base-Base interactions energy: -875.449 where: short stacking energy: -360.065 Base-Backbone interact. energy: -1.274 local terms energy: -355.960405 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -66.934 flat angles C4'-P-C4' energy: -73.522 flat angles P-C4'-P energy: -63.170 tors. eta vs tors. theta energy: -100.780 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1203.087260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.087260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.309825 (E_RNA) where: Base-Base interactions energy: -879.658 where: short stacking energy: -366.153 Base-Backbone interact. energy: -0.972 local terms energy: -329.680388 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -74.191 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -97.157 Dist. restrs. and SS energy: 7.223 (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: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1125.626175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.626175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.073243 (E_RNA) where: Base-Base interactions energy: -804.508 where: short stacking energy: -324.766 Base-Backbone interact. energy: 7.293 local terms energy: -335.858434 where: bonds (distance) C4'-P energy: -60.166 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -70.315 flat angles P-C4'-P energy: -49.343 tors. eta vs tors. theta energy: -93.850 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1100.460652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.460652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.421041 (E_RNA) where: Base-Base interactions energy: -767.544 where: short stacking energy: -286.903 Base-Backbone interact. energy: 3.112 local terms energy: -340.988520 where: bonds (distance) C4'-P energy: -76.770 bonds (distance) P-C4' energy: -66.730 flat angles C4'-P-C4' energy: -83.293 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -73.415 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1467.663897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.663897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.404872 (E_RNA) where: Base-Base interactions energy: -1036.681 where: short stacking energy: -410.909 Base-Backbone interact. energy: -0.400 local terms energy: -432.323961 where: bonds (distance) C4'-P energy: -84.171 bonds (distance) P-C4' energy: -80.196 flat angles C4'-P-C4' energy: -84.496 flat angles P-C4'-P energy: -63.063 tors. eta vs tors. theta energy: -120.399 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1454.641621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.641621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.305531 (E_RNA) where: Base-Base interactions energy: -1033.286 where: short stacking energy: -435.681 Base-Backbone interact. energy: -1.618 local terms energy: -420.401455 where: bonds (distance) C4'-P energy: -71.764 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -95.420 flat angles P-C4'-P energy: -59.685 tors. eta vs tors. theta energy: -128.927 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1399.939617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.939617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.512391 (E_RNA) where: Base-Base interactions energy: -990.290 where: short stacking energy: -401.973 Base-Backbone interact. energy: 1.274 local terms energy: -411.496787 where: bonds (distance) C4'-P energy: -79.025 bonds (distance) P-C4' energy: -76.634 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -119.243 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1397.199923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.199923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.528354 (E_RNA) where: Base-Base interactions energy: -1002.604 where: short stacking energy: -400.468 Base-Backbone interact. energy: -4.648 local terms energy: -391.276659 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -90.135 flat angles P-C4'-P energy: -58.134 tors. eta vs tors. theta energy: -119.584 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1336.621782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.621782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.839977 (E_RNA) where: Base-Base interactions energy: -942.856 where: short stacking energy: -388.965 Base-Backbone interact. energy: -1.934 local terms energy: -394.050489 where: bonds (distance) C4'-P energy: -73.306 bonds (distance) P-C4' energy: -82.595 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -59.393 tors. eta vs tors. theta energy: -104.891 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1319.719764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.719764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.566444 (E_RNA) where: Base-Base interactions energy: -924.714 where: short stacking energy: -384.977 Base-Backbone interact. energy: 2.867 local terms energy: -398.719287 where: bonds (distance) C4'-P energy: -75.038 bonds (distance) P-C4' energy: -73.854 flat angles C4'-P-C4' energy: -85.117 flat angles P-C4'-P energy: -57.980 tors. eta vs tors. theta energy: -106.731 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1246.673643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.673643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.946957 (E_RNA) where: Base-Base interactions energy: -898.957 where: short stacking energy: -358.930 Base-Backbone interact. energy: -1.935 local terms energy: -349.055451 where: bonds (distance) C4'-P energy: -77.284 bonds (distance) P-C4' energy: -61.059 flat angles C4'-P-C4' energy: -78.663 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -91.742 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1196.741818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.741818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.609233 (E_RNA) where: Base-Base interactions energy: -842.096 where: short stacking energy: -327.903 Base-Backbone interact. energy: 0.470 local terms energy: -361.983408 where: bonds (distance) C4'-P energy: -62.502 bonds (distance) P-C4' energy: -75.762 flat angles C4'-P-C4' energy: -83.666 flat angles P-C4'-P energy: -48.716 tors. eta vs tors. theta energy: -91.337 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1164.671613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.671613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.383064 (E_RNA) where: Base-Base interactions energy: -827.140 where: short stacking energy: -338.735 Base-Backbone interact. energy: -0.143 local terms energy: -345.100079 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -63.914 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -88.624 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1083.068311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.068311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.593681 (E_RNA) where: Base-Base interactions energy: -768.401 where: short stacking energy: -305.619 Base-Backbone interact. energy: -2.735 local terms energy: -323.458271 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -68.995 flat angles C4'-P-C4' energy: -73.664 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -78.816 Dist. restrs. and SS energy: 11.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1461.895478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.895478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.724200 (E_RNA) where: Base-Base interactions energy: -1034.111 where: short stacking energy: -414.826 Base-Backbone interact. energy: 0.486 local terms energy: -430.099900 where: bonds (distance) C4'-P energy: -78.769 bonds (distance) P-C4' energy: -76.346 flat angles C4'-P-C4' energy: -91.570 flat angles P-C4'-P energy: -61.363 tors. eta vs tors. theta energy: -122.052 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1454.081797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.081797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.688223 (E_RNA) where: Base-Base interactions energy: -1021.783 where: short stacking energy: -431.658 Base-Backbone interact. energy: -1.123 local terms energy: -432.781543 where: bonds (distance) C4'-P energy: -77.019 bonds (distance) P-C4' energy: -74.960 flat angles C4'-P-C4' energy: -86.406 flat angles P-C4'-P energy: -65.825 tors. eta vs tors. theta energy: -128.571 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1389.446746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.446746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.557532 (E_RNA) where: Base-Base interactions energy: -974.983 where: short stacking energy: -389.433 Base-Backbone interact. energy: -1.802 local terms energy: -413.772421 where: bonds (distance) C4'-P energy: -76.932 bonds (distance) P-C4' energy: -73.505 flat angles C4'-P-C4' energy: -87.974 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -115.935 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1380.430891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.430891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.314956 (E_RNA) where: Base-Base interactions energy: -993.639 where: short stacking energy: -406.000 Base-Backbone interact. energy: 0.959 local terms energy: -388.634907 where: bonds (distance) C4'-P energy: -58.596 bonds (distance) P-C4' energy: -70.798 flat angles C4'-P-C4' energy: -78.632 flat angles P-C4'-P energy: -59.361 tors. eta vs tors. theta energy: -121.248 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1357.395765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.395765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.670382 (E_RNA) where: Base-Base interactions energy: -950.887 where: short stacking energy: -372.996 Base-Backbone interact. energy: -1.604 local terms energy: -406.179418 where: bonds (distance) C4'-P energy: -67.389 bonds (distance) P-C4' energy: -78.335 flat angles C4'-P-C4' energy: -87.713 flat angles P-C4'-P energy: -57.284 tors. eta vs tors. theta energy: -115.458 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1317.474980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.474980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.720225 (E_RNA) where: Base-Base interactions energy: -926.618 where: short stacking energy: -373.205 Base-Backbone interact. energy: -1.246 local terms energy: -390.856920 where: bonds (distance) C4'-P energy: -71.554 bonds (distance) P-C4' energy: -76.691 flat angles C4'-P-C4' energy: -78.764 flat angles P-C4'-P energy: -47.566 tors. eta vs tors. theta energy: -116.282 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1249.318296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.318296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.439962 (E_RNA) where: Base-Base interactions energy: -914.488 where: short stacking energy: -368.905 Base-Backbone interact. energy: 3.932 local terms energy: -344.883530 where: bonds (distance) C4'-P energy: -58.044 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -77.730 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -108.518 Dist. restrs. and SS energy: 6.122 (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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1166.423345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.423345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.575043 (E_RNA) where: Base-Base interactions energy: -847.709 where: short stacking energy: -337.750 Base-Backbone interact. energy: 0.855 local terms energy: -328.721578 where: bonds (distance) C4'-P energy: -60.932 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -80.994 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -93.095 Dist. restrs. and SS energy: 9.152 (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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1140.953684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.953684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.459249 (E_RNA) where: Base-Base interactions energy: -824.748 where: short stacking energy: -314.213 Base-Backbone interact. energy: 4.242 local terms energy: -331.953649 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -66.873 flat angles C4'-P-C4' energy: -76.917 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -93.988 Dist. restrs. and SS energy: 11.506 (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: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1043.585989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.585989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.803655 (E_RNA) where: Base-Base interactions energy: -726.099 where: short stacking energy: -292.364 Base-Backbone interact. energy: -1.975 local terms energy: -322.729071 where: bonds (distance) C4'-P energy: -64.877 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -80.089 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -75.159 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1456.706851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.706851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.978749 (E_RNA) where: Base-Base interactions energy: -1035.112 where: short stacking energy: -417.473 Base-Backbone interact. energy: 3.898 local terms energy: -427.764015 where: bonds (distance) C4'-P energy: -74.982 bonds (distance) P-C4' energy: -75.547 flat angles C4'-P-C4' energy: -94.052 flat angles P-C4'-P energy: -63.043 tors. eta vs tors. theta energy: -120.140 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: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1425.975621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.975621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.652110 (E_RNA) where: Base-Base interactions energy: -1014.346 where: short stacking energy: -413.057 Base-Backbone interact. energy: -1.534 local terms energy: -410.771432 where: bonds (distance) C4'-P energy: -74.715 bonds (distance) P-C4' energy: -76.535 flat angles C4'-P-C4' energy: -81.241 flat angles P-C4'-P energy: -59.972 tors. eta vs tors. theta energy: -118.308 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1440.875340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.875340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.918669 (E_RNA) where: Base-Base interactions energy: -1027.248 where: short stacking energy: -411.590 Base-Backbone interact. energy: 0.584 local terms energy: -415.253791 where: bonds (distance) C4'-P energy: -64.366 bonds (distance) P-C4' energy: -73.023 flat angles C4'-P-C4' energy: -91.557 flat angles P-C4'-P energy: -67.402 tors. eta vs tors. theta energy: -118.905 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1380.675667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.675667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.203059 (E_RNA) where: Base-Base interactions energy: -992.641 where: short stacking energy: -402.004 Base-Backbone interact. energy: 2.639 local terms energy: -394.201227 where: bonds (distance) C4'-P energy: -63.577 bonds (distance) P-C4' energy: -65.300 flat angles C4'-P-C4' energy: -91.084 flat angles P-C4'-P energy: -55.311 tors. eta vs tors. theta energy: -118.929 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1375.886991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.886991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.639304 (E_RNA) where: Base-Base interactions energy: -961.250 where: short stacking energy: -393.769 Base-Backbone interact. energy: -1.011 local terms energy: -414.378055 where: bonds (distance) C4'-P energy: -69.027 bonds (distance) P-C4' energy: -79.211 flat angles C4'-P-C4' energy: -88.550 flat angles P-C4'-P energy: -54.150 tors. eta vs tors. theta energy: -123.440 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1303.044464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.044464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.280253 (E_RNA) where: Base-Base interactions energy: -945.342 where: short stacking energy: -381.301 Base-Backbone interact. energy: 0.122 local terms energy: -359.060438 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -68.402 flat angles C4'-P-C4' energy: -77.320 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -101.825 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1289.114491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.114491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.376440 (E_RNA) where: Base-Base interactions energy: -911.818 where: short stacking energy: -382.376 Base-Backbone interact. energy: -2.048 local terms energy: -379.510560 where: bonds (distance) C4'-P energy: -76.180 bonds (distance) P-C4' energy: -68.241 flat angles C4'-P-C4' energy: -82.674 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -109.169 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1149.087805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.087805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.061425 (E_RNA) where: Base-Base interactions energy: -830.947 where: short stacking energy: -331.955 Base-Backbone interact. energy: -3.510 local terms energy: -320.604948 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -74.966 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -90.394 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1117.874432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.874432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.663573 (E_RNA) where: Base-Base interactions energy: -820.959 where: short stacking energy: -324.724 Base-Backbone interact. energy: 2.553 local terms energy: -308.257501 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -62.295 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -74.563 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1090.633830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.633830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.741171 (E_RNA) where: Base-Base interactions energy: -777.440 where: short stacking energy: -292.521 Base-Backbone interact. energy: -1.809 local terms energy: -320.492664 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -68.762 flat angles C4'-P-C4' energy: -80.179 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -78.092 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1467.630355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.630355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.588228 (E_RNA) where: Base-Base interactions energy: -1035.183 where: short stacking energy: -418.270 Base-Backbone interact. energy: -1.033 local terms energy: -433.371726 where: bonds (distance) C4'-P energy: -84.141 bonds (distance) P-C4' energy: -71.562 flat angles C4'-P-C4' energy: -91.970 flat angles P-C4'-P energy: -59.651 tors. eta vs tors. theta energy: -126.048 Dist. restrs. and SS energy: 1.958 (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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1425.011384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.011384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.798559 (E_RNA) where: Base-Base interactions energy: -1005.367 where: short stacking energy: -412.014 Base-Backbone interact. energy: -0.979 local terms energy: -419.452097 where: bonds (distance) C4'-P energy: -76.157 bonds (distance) P-C4' energy: -75.345 flat angles C4'-P-C4' energy: -89.134 flat angles P-C4'-P energy: -60.757 tors. eta vs tors. theta energy: -118.059 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1390.740032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.740032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.537720 (E_RNA) where: Base-Base interactions energy: -983.221 where: short stacking energy: -407.308 Base-Backbone interact. energy: -0.452 local terms energy: -409.864941 where: bonds (distance) C4'-P energy: -74.759 bonds (distance) P-C4' energy: -73.600 flat angles C4'-P-C4' energy: -85.566 flat angles P-C4'-P energy: -58.749 tors. eta vs tors. theta energy: -117.191 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1412.281646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.281646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.048890 (E_RNA) where: Base-Base interactions energy: -1018.701 where: short stacking energy: -431.000 Base-Backbone interact. energy: -0.061 local terms energy: -394.286694 where: bonds (distance) C4'-P energy: -73.490 bonds (distance) P-C4' energy: -74.862 flat angles C4'-P-C4' energy: -72.920 flat angles P-C4'-P energy: -54.766 tors. eta vs tors. theta energy: -118.249 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1335.849533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.849533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.358116 (E_RNA) where: Base-Base interactions energy: -971.239 where: short stacking energy: -373.836 Base-Backbone interact. energy: -1.125 local terms energy: -363.994017 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -86.694 flat angles P-C4'-P energy: -58.010 tors. eta vs tors. theta energy: -105.393 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1301.427021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.427021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.895294 (E_RNA) where: Base-Base interactions energy: -934.512 where: short stacking energy: -361.951 Base-Backbone interact. energy: -0.095 local terms energy: -367.288609 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -77.914 flat angles C4'-P-C4' energy: -75.621 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -101.756 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1268.454211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.454211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.312310 (E_RNA) where: Base-Base interactions energy: -917.172 where: short stacking energy: -378.444 Base-Backbone interact. energy: -1.602 local terms energy: -352.538037 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -109.489 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: 254 Temperature: 1.250000 Total energy: -1196.102114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.102114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.322010 (E_RNA) where: Base-Base interactions energy: -866.696 where: short stacking energy: -361.534 Base-Backbone interact. energy: -1.737 local terms energy: -333.888859 where: bonds (distance) C4'-P energy: -61.302 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -68.610 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -92.716 Dist. restrs. and SS energy: 6.220 (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: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1100.101005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.101005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.212042 (E_RNA) where: Base-Base interactions energy: -782.682 where: short stacking energy: -308.171 Base-Backbone interact. energy: 0.030 local terms energy: -325.559131 where: bonds (distance) C4'-P energy: -76.142 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -77.186 Dist. restrs. and SS energy: 8.111 (S_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: 254 Temperature: 1.350000 Total energy: -1115.034301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.034301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.841200 (E_RNA) where: Base-Base interactions energy: -802.369 where: short stacking energy: -330.347 Base-Backbone interact. energy: 0.604 local terms energy: -322.076022 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -94.949 Dist. restrs. and SS energy: 8.807 (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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1478.003978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.003978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.419248 (E_RNA) where: Base-Base interactions energy: -1051.903 where: short stacking energy: -440.358 Base-Backbone interact. energy: -3.348 local terms energy: -425.168735 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -78.336 flat angles C4'-P-C4' energy: -89.238 flat angles P-C4'-P energy: -68.460 tors. eta vs tors. theta energy: -122.500 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1430.537520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.537520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.191170 (E_RNA) where: Base-Base interactions energy: -1008.933 where: short stacking energy: -413.220 Base-Backbone interact. energy: -2.506 local terms energy: -419.751975 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -77.565 flat angles C4'-P-C4' energy: -88.855 flat angles P-C4'-P energy: -60.689 tors. eta vs tors. theta energy: -121.867 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1399.611214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.611214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.233944 (E_RNA) where: Base-Base interactions energy: -985.408 where: short stacking energy: -415.550 Base-Backbone interact. energy: -1.913 local terms energy: -415.912909 where: bonds (distance) C4'-P energy: -75.132 bonds (distance) P-C4' energy: -72.267 flat angles C4'-P-C4' energy: -87.935 flat angles P-C4'-P energy: -73.228 tors. eta vs tors. theta energy: -107.351 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: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1405.005908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.005908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.602215 (E_RNA) where: Base-Base interactions energy: -993.539 where: short stacking energy: -405.257 Base-Backbone interact. energy: -1.296 local terms energy: -410.767085 where: bonds (distance) C4'-P energy: -76.048 bonds (distance) P-C4' energy: -76.241 flat angles C4'-P-C4' energy: -79.842 flat angles P-C4'-P energy: -52.765 tors. eta vs tors. theta energy: -125.871 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1327.135169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.135169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.091098 (E_RNA) where: Base-Base interactions energy: -956.979 where: short stacking energy: -389.816 Base-Backbone interact. energy: 1.180 local terms energy: -374.292292 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -84.186 flat angles P-C4'-P energy: -52.413 tors. eta vs tors. theta energy: -114.583 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: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1311.185586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.185586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.071788 (E_RNA) where: Base-Base interactions energy: -938.697 where: short stacking energy: -377.688 Base-Backbone interact. energy: -1.360 local terms energy: -372.014549 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -72.358 flat angles C4'-P-C4' energy: -81.033 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -114.799 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1267.222630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.222630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.185764 (E_RNA) where: Base-Base interactions energy: -919.885 where: short stacking energy: -359.675 Base-Backbone interact. energy: -0.252 local terms energy: -350.049117 where: bonds (distance) C4'-P energy: -66.460 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -70.417 flat angles P-C4'-P energy: -50.229 tors. eta vs tors. theta energy: -106.258 Dist. restrs. and SS energy: 2.963 (S_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: -1235.122930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.122930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.060784 (E_RNA) where: Base-Base interactions energy: -861.081 where: short stacking energy: -346.724 Base-Backbone interact. energy: -0.860 local terms energy: -378.120147 where: bonds (distance) C4'-P energy: -64.912 bonds (distance) P-C4' energy: -71.542 flat angles C4'-P-C4' energy: -86.512 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -101.639 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1166.549065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.549065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.078224 (E_RNA) where: Base-Base interactions energy: -824.808 where: short stacking energy: -331.314 Base-Backbone interact. energy: -2.057 local terms energy: -343.212875 where: bonds (distance) C4'-P energy: -67.883 bonds (distance) P-C4' energy: -59.938 flat angles C4'-P-C4' energy: -68.302 flat angles P-C4'-P energy: -59.485 tors. eta vs tors. theta energy: -87.606 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1135.284018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.284018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.295078 (E_RNA) where: Base-Base interactions energy: -809.888 where: short stacking energy: -322.269 Base-Backbone interact. energy: -1.502 local terms energy: -330.905341 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -82.985 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -89.390 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1458.822226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.822226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.136407 (E_RNA) where: Base-Base interactions energy: -1032.071 where: short stacking energy: -415.242 Base-Backbone interact. energy: -2.745 local terms energy: -426.320733 where: bonds (distance) C4'-P energy: -79.801 bonds (distance) P-C4' energy: -81.585 flat angles C4'-P-C4' energy: -94.915 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -120.973 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1404.097460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.097460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.127006 (E_RNA) where: Base-Base interactions energy: -1004.957 where: short stacking energy: -408.621 Base-Backbone interact. energy: 7.243 local terms energy: -407.412660 where: bonds (distance) C4'-P energy: -80.973 bonds (distance) P-C4' energy: -77.379 flat angles C4'-P-C4' energy: -89.972 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -108.594 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1405.891911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.891911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.222874 (E_RNA) where: Base-Base interactions energy: -1009.672 where: short stacking energy: -409.873 Base-Backbone interact. energy: 0.137 local terms energy: -397.687019 where: bonds (distance) C4'-P energy: -73.930 bonds (distance) P-C4' energy: -73.617 flat angles C4'-P-C4' energy: -73.756 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -117.238 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1415.186473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.186473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.888627 (E_RNA) where: Base-Base interactions energy: -1016.855 where: short stacking energy: -409.693 Base-Backbone interact. energy: 2.390 local terms energy: -403.423029 where: bonds (distance) C4'-P energy: -64.745 bonds (distance) P-C4' energy: -72.598 flat angles C4'-P-C4' energy: -90.781 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -121.318 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: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1315.287514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.287514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.110050 (E_RNA) where: Base-Base interactions energy: -924.184 where: short stacking energy: -386.319 Base-Backbone interact. energy: -1.251 local terms energy: -391.674845 where: bonds (distance) C4'-P energy: -65.188 bonds (distance) P-C4' energy: -76.511 flat angles C4'-P-C4' energy: -86.655 flat angles P-C4'-P energy: -53.301 tors. eta vs tors. theta energy: -110.021 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1295.996185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.996185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.038910 (E_RNA) where: Base-Base interactions energy: -926.775 where: short stacking energy: -382.393 Base-Backbone interact. energy: -0.709 local terms energy: -375.555281 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -66.038 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -112.352 Dist. restrs. and SS energy: 7.043 (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: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1245.018600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.018600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.119258 (E_RNA) where: Base-Base interactions energy: -896.449 where: short stacking energy: -358.420 Base-Backbone interact. energy: 0.405 local terms energy: -354.075428 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -67.597 flat angles C4'-P-C4' energy: -72.995 flat angles P-C4'-P energy: -55.464 tors. eta vs tors. theta energy: -99.489 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1256.248255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.248255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.061321 (E_RNA) where: Base-Base interactions energy: -901.969 where: short stacking energy: -361.367 Base-Backbone interact. energy: -2.656 local terms energy: -354.435903 where: bonds (distance) C4'-P energy: -70.656 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -79.768 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -96.338 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1189.824266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.824266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.599562 (E_RNA) where: Base-Base interactions energy: -840.704 where: short stacking energy: -334.082 Base-Backbone interact. energy: 0.167 local terms energy: -355.062015 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -75.897 flat angles C4'-P-C4' energy: -74.150 flat angles P-C4'-P energy: -55.498 tors. eta vs tors. theta energy: -97.305 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1096.861636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.861636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.857556 (E_RNA) where: Base-Base interactions energy: -788.857 where: short stacking energy: -309.950 Base-Backbone interact. energy: 3.427 local terms energy: -319.426806 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -89.359 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1477.230361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.230361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.275721 (E_RNA) where: Base-Base interactions energy: -1042.748 where: short stacking energy: -431.778 Base-Backbone interact. energy: -0.821 local terms energy: -435.706772 where: bonds (distance) C4'-P energy: -79.015 bonds (distance) P-C4' energy: -74.158 flat angles C4'-P-C4' energy: -90.231 flat angles P-C4'-P energy: -66.367 tors. eta vs tors. theta energy: -125.936 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1435.068629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.068629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.729397 (E_RNA) where: Base-Base interactions energy: -1010.802 where: short stacking energy: -418.005 Base-Backbone interact. energy: -2.364 local terms energy: -423.563439 where: bonds (distance) C4'-P energy: -63.293 bonds (distance) P-C4' energy: -86.952 flat angles C4'-P-C4' energy: -88.953 flat angles P-C4'-P energy: -61.609 tors. eta vs tors. theta energy: -122.757 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1432.478219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.478219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.358647 (E_RNA) where: Base-Base interactions energy: -1009.655 where: short stacking energy: -407.227 Base-Backbone interact. energy: -5.190 local terms energy: -418.513698 where: bonds (distance) C4'-P energy: -83.575 bonds (distance) P-C4' energy: -74.635 flat angles C4'-P-C4' energy: -80.421 flat angles P-C4'-P energy: -61.566 tors. eta vs tors. theta energy: -118.317 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1422.605228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.605228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.261126 (E_RNA) where: Base-Base interactions energy: -1020.700 where: short stacking energy: -425.491 Base-Backbone interact. energy: -3.108 local terms energy: -399.453150 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -81.834 flat angles P-C4'-P energy: -62.896 tors. eta vs tors. theta energy: -117.569 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1361.511649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.511649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.208301 (E_RNA) where: Base-Base interactions energy: -980.595 where: short stacking energy: -400.788 Base-Backbone interact. energy: 6.004 local terms energy: -388.617473 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -63.322 flat angles C4'-P-C4' energy: -85.289 flat angles P-C4'-P energy: -65.177 tors. eta vs tors. theta energy: -116.316 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1318.844944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.844944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.788911 (E_RNA) where: Base-Base interactions energy: -912.091 where: short stacking energy: -369.013 Base-Backbone interact. energy: -1.817 local terms energy: -409.880567 where: bonds (distance) C4'-P energy: -76.747 bonds (distance) P-C4' energy: -78.524 flat angles C4'-P-C4' energy: -89.034 flat angles P-C4'-P energy: -54.875 tors. eta vs tors. theta energy: -110.701 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1219.851668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.851668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.705476 (E_RNA) where: Base-Base interactions energy: -875.066 where: short stacking energy: -342.101 Base-Backbone interact. energy: 0.799 local terms energy: -354.438191 where: bonds (distance) C4'-P energy: -64.383 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -101.886 Dist. restrs. and SS energy: 8.854 (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: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1213.614530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.614530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.169557 (E_RNA) where: Base-Base interactions energy: -862.111 where: short stacking energy: -342.610 Base-Backbone interact. energy: -1.676 local terms energy: -353.382495 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -55.345 tors. eta vs tors. theta energy: -97.930 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1138.504109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.504109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.351397 (E_RNA) where: Base-Base interactions energy: -821.412 where: short stacking energy: -328.468 Base-Backbone interact. energy: -1.511 local terms energy: -321.428548 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -72.445 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -93.451 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1080.450646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.450646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.801535 (E_RNA) where: Base-Base interactions energy: -794.806 where: short stacking energy: -310.802 Base-Backbone interact. energy: 5.151 local terms energy: -302.147299 where: bonds (distance) C4'-P energy: -73.407 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -84.178 Dist. restrs. and SS energy: 11.351 (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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1450.794437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.794437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.405978 (E_RNA) where: Base-Base interactions energy: -1027.747 where: short stacking energy: -414.568 Base-Backbone interact. energy: -1.961 local terms energy: -422.697670 where: bonds (distance) C4'-P energy: -72.288 bonds (distance) P-C4' energy: -81.435 flat angles C4'-P-C4' energy: -90.070 flat angles P-C4'-P energy: -65.955 tors. eta vs tors. theta energy: -112.950 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: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1423.126137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.126137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.895223 (E_RNA) where: Base-Base interactions energy: -1015.793 where: short stacking energy: -403.279 Base-Backbone interact. energy: 0.265 local terms energy: -408.367135 where: bonds (distance) C4'-P energy: -79.514 bonds (distance) P-C4' energy: -67.278 flat angles C4'-P-C4' energy: -80.779 flat angles P-C4'-P energy: -62.777 tors. eta vs tors. theta energy: -118.020 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1421.563453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.563453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.334614 (E_RNA) where: Base-Base interactions energy: -1012.737 where: short stacking energy: -424.384 Base-Backbone interact. energy: -0.149 local terms energy: -410.448039 where: bonds (distance) C4'-P energy: -73.821 bonds (distance) P-C4' energy: -68.282 flat angles C4'-P-C4' energy: -91.897 flat angles P-C4'-P energy: -54.849 tors. eta vs tors. theta energy: -121.599 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1381.985707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.985707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.212963 (E_RNA) where: Base-Base interactions energy: -1000.945 where: short stacking energy: -395.636 Base-Backbone interact. energy: -2.463 local terms energy: -379.804214 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -82.129 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -120.817 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1345.273684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.273684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.872138 (E_RNA) where: Base-Base interactions energy: -955.711 where: short stacking energy: -384.208 Base-Backbone interact. energy: 3.523 local terms energy: -396.684601 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -73.412 flat angles C4'-P-C4' energy: -85.038 flat angles P-C4'-P energy: -51.690 tors. eta vs tors. theta energy: -118.764 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1272.587801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.587801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.263125 (E_RNA) where: Base-Base interactions energy: -904.809 where: short stacking energy: -359.197 Base-Backbone interact. energy: -1.724 local terms energy: -369.730123 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -66.569 flat angles P-C4'-P energy: -57.771 tors. eta vs tors. theta energy: -114.611 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1239.454736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.454736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.950980 (E_RNA) where: Base-Base interactions energy: -872.415 where: short stacking energy: -345.309 Base-Backbone interact. energy: 2.866 local terms energy: -372.402247 where: bonds (distance) C4'-P energy: -68.422 bonds (distance) P-C4' energy: -73.150 flat angles C4'-P-C4' energy: -86.431 flat angles P-C4'-P energy: -54.577 tors. eta vs tors. theta energy: -89.822 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: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1214.362997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.362997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.018219 (E_RNA) where: Base-Base interactions energy: -885.741 where: short stacking energy: -356.711 Base-Backbone interact. energy: -1.029 local terms energy: -336.247882 where: bonds (distance) C4'-P energy: -62.743 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -80.263 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -103.835 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1182.255326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.255326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.034951 (E_RNA) where: Base-Base interactions energy: -850.527 where: short stacking energy: -325.917 Base-Backbone interact. energy: -0.802 local terms energy: -341.705723 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -75.896 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -100.582 Dist. restrs. and SS energy: 10.780 (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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1107.477860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.477860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.780501 (E_RNA) where: Base-Base interactions energy: -802.713 where: short stacking energy: -315.408 Base-Backbone interact. energy: 1.367 local terms energy: -312.435167 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -71.263 flat angles C4'-P-C4' energy: -68.334 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -85.518 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: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1460.415058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.415058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.344850 (E_RNA) where: Base-Base interactions energy: -1033.932 where: short stacking energy: -424.312 Base-Backbone interact. energy: 1.064 local terms energy: -428.477244 where: bonds (distance) C4'-P energy: -82.320 bonds (distance) P-C4' energy: -76.746 flat angles C4'-P-C4' energy: -89.722 flat angles P-C4'-P energy: -63.357 tors. eta vs tors. theta energy: -116.333 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1477.691731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.691731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.121557 (E_RNA) where: Base-Base interactions energy: -1045.139 where: short stacking energy: -433.804 Base-Backbone interact. energy: 0.443 local terms energy: -436.425321 where: bonds (distance) C4'-P energy: -81.823 bonds (distance) P-C4' energy: -77.514 flat angles C4'-P-C4' energy: -85.683 flat angles P-C4'-P energy: -64.683 tors. eta vs tors. theta energy: -126.722 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: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1410.422805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.422805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.506625 (E_RNA) where: Base-Base interactions energy: -996.980 where: short stacking energy: -406.056 Base-Backbone interact. energy: -0.428 local terms energy: -414.099345 where: bonds (distance) C4'-P energy: -71.642 bonds (distance) P-C4' energy: -76.748 flat angles C4'-P-C4' energy: -83.740 flat angles P-C4'-P energy: -62.245 tors. eta vs tors. theta energy: -119.725 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: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1419.662833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.662833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.803263 (E_RNA) where: Base-Base interactions energy: -1009.873 where: short stacking energy: -412.966 Base-Backbone interact. energy: -0.957 local terms energy: -411.973138 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -83.518 flat angles C4'-P-C4' energy: -84.398 flat angles P-C4'-P energy: -63.073 tors. eta vs tors. theta energy: -116.102 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: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1336.996885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.996885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.689370 (E_RNA) where: Base-Base interactions energy: -970.073 where: short stacking energy: -394.348 Base-Backbone interact. energy: 2.498 local terms energy: -371.114386 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -74.859 flat angles C4'-P-C4' energy: -84.939 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -108.110 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1291.007376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.007376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.801605 (E_RNA) where: Base-Base interactions energy: -921.567 where: short stacking energy: -374.263 Base-Backbone interact. energy: -0.223 local terms energy: -373.012146 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -67.157 flat angles C4'-P-C4' energy: -83.106 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -109.698 Dist. restrs. and SS energy: 3.794 (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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1247.886625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.886625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.524080 (E_RNA) where: Base-Base interactions energy: -884.098 where: short stacking energy: -344.594 Base-Backbone interact. energy: -1.748 local terms energy: -365.678225 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -84.265 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -94.171 Dist. restrs. and SS energy: 3.637 (S_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: 259 Temperature: 1.250000 Total energy: -1222.118072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.118072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.987444 (E_RNA) where: Base-Base interactions energy: -880.229 where: short stacking energy: -355.636 Base-Backbone interact. energy: -1.636 local terms energy: -347.122704 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -78.154 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -108.972 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1156.385693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.385693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.449995 (E_RNA) where: Base-Base interactions energy: -846.670 where: short stacking energy: -340.104 Base-Backbone interact. energy: -0.454 local terms energy: -322.325875 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -68.963 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -86.779 Dist. restrs. and SS energy: 13.064 (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: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1080.643472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.643472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.698399 (E_RNA) where: Base-Base interactions energy: -779.785 where: short stacking energy: -297.934 Base-Backbone interact. energy: -1.739 local terms energy: -306.175067 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -60.782 flat angles C4'-P-C4' energy: -75.496 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -73.609 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1507.503035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.503035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.851491 (E_RNA) where: Base-Base interactions energy: -1054.936 where: short stacking energy: -439.746 Base-Backbone interact. energy: 0.161 local terms energy: -457.076376 where: bonds (distance) C4'-P energy: -83.695 bonds (distance) P-C4' energy: -83.606 flat angles C4'-P-C4' energy: -92.220 flat angles P-C4'-P energy: -66.174 tors. eta vs tors. theta energy: -131.382 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: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1430.620041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.620041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.620641 (E_RNA) where: Base-Base interactions energy: -1017.941 where: short stacking energy: -423.824 Base-Backbone interact. energy: 3.421 local terms energy: -418.100612 where: bonds (distance) C4'-P energy: -77.540 bonds (distance) P-C4' energy: -76.470 flat angles C4'-P-C4' energy: -87.495 flat angles P-C4'-P energy: -61.733 tors. eta vs tors. theta energy: -114.862 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1432.442553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.442553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.578225 (E_RNA) where: Base-Base interactions energy: -1022.039 where: short stacking energy: -411.442 Base-Backbone interact. energy: 0.521 local terms energy: -415.059899 where: bonds (distance) C4'-P energy: -72.007 bonds (distance) P-C4' energy: -72.362 flat angles C4'-P-C4' energy: -85.258 flat angles P-C4'-P energy: -68.987 tors. eta vs tors. theta energy: -116.445 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1384.933356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.933356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.896191 (E_RNA) where: Base-Base interactions energy: -986.567 where: short stacking energy: -389.368 Base-Backbone interact. energy: -2.437 local terms energy: -396.892304 where: bonds (distance) C4'-P energy: -73.108 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -92.039 flat angles P-C4'-P energy: -62.153 tors. eta vs tors. theta energy: -113.015 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1333.590175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.590175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.793296 (E_RNA) where: Base-Base interactions energy: -943.201 where: short stacking energy: -388.829 Base-Backbone interact. energy: -2.287 local terms energy: -390.305182 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -68.457 flat angles C4'-P-C4' energy: -87.948 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -114.115 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1312.245879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.245879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.267438 (E_RNA) where: Base-Base interactions energy: -924.289 where: short stacking energy: -376.151 Base-Backbone interact. energy: -2.748 local terms energy: -389.230183 where: bonds (distance) C4'-P energy: -69.913 bonds (distance) P-C4' energy: -73.230 flat angles C4'-P-C4' energy: -81.393 flat angles P-C4'-P energy: -53.558 tors. eta vs tors. theta energy: -111.136 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: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1253.041057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.041057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.448633 (E_RNA) where: Base-Base interactions energy: -916.564 where: short stacking energy: -365.986 Base-Backbone interact. energy: -1.728 local terms energy: -337.156571 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -48.010 tors. eta vs tors. theta energy: -105.704 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1194.020184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.020184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.331584 (E_RNA) where: Base-Base interactions energy: -882.491 where: short stacking energy: -339.734 Base-Backbone interact. energy: -2.493 local terms energy: -314.347454 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -70.673 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -90.274 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1133.222111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.222111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.952815 (E_RNA) where: Base-Base interactions energy: -806.404 where: short stacking energy: -320.500 Base-Backbone interact. energy: 1.195 local terms energy: -338.744611 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -77.571 flat angles C4'-P-C4' energy: -69.813 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -89.068 Dist. restrs. and SS energy: 10.731 (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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1067.115628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.115628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.132869 (E_RNA) where: Base-Base interactions energy: -784.431 where: short stacking energy: -290.702 Base-Backbone interact. energy: -0.341 local terms energy: -288.360922 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -78.055 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: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1503.479590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.479590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.914954 (E_RNA) where: Base-Base interactions energy: -1064.403 where: short stacking energy: -456.779 Base-Backbone interact. energy: 0.904 local terms energy: -443.416561 where: bonds (distance) C4'-P energy: -79.678 bonds (distance) P-C4' energy: -76.645 flat angles C4'-P-C4' energy: -87.058 flat angles P-C4'-P energy: -69.216 tors. eta vs tors. theta energy: -130.820 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1463.386046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.386046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.007015 (E_RNA) where: Base-Base interactions energy: -1035.581 where: short stacking energy: -431.962 Base-Backbone interact. energy: -1.899 local terms energy: -428.527413 where: bonds (distance) C4'-P energy: -71.825 bonds (distance) P-C4' energy: -87.654 flat angles C4'-P-C4' energy: -89.136 flat angles P-C4'-P energy: -63.190 tors. eta vs tors. theta energy: -116.724 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: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1392.400575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.400575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.867209 (E_RNA) where: Base-Base interactions energy: -991.262 where: short stacking energy: -403.977 Base-Backbone interact. energy: -1.183 local terms energy: -401.422644 where: bonds (distance) C4'-P energy: -68.832 bonds (distance) P-C4' energy: -73.652 flat angles C4'-P-C4' energy: -80.304 flat angles P-C4'-P energy: -59.745 tors. eta vs tors. theta energy: -118.890 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1375.129388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.129388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.932317 (E_RNA) where: Base-Base interactions energy: -977.368 where: short stacking energy: -396.280 Base-Backbone interact. energy: -1.484 local terms energy: -398.079957 where: bonds (distance) C4'-P energy: -68.214 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -92.793 flat angles P-C4'-P energy: -55.968 tors. eta vs tors. theta energy: -125.097 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1360.335174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.335174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.431743 (E_RNA) where: Base-Base interactions energy: -968.930 where: short stacking energy: -395.688 Base-Backbone interact. energy: 4.504 local terms energy: -397.004910 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -61.249 flat angles C4'-P-C4' energy: -92.978 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -116.270 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1282.771653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.771653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.102981 (E_RNA) where: Base-Base interactions energy: -905.455 where: short stacking energy: -375.955 Base-Backbone interact. energy: -1.977 local terms energy: -382.671143 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -72.859 flat angles C4'-P-C4' energy: -80.395 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -110.901 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1256.456104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.456104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.399336 (E_RNA) where: Base-Base interactions energy: -888.889 where: short stacking energy: -374.322 Base-Backbone interact. energy: -1.112 local terms energy: -372.398547 where: bonds (distance) C4'-P energy: -71.325 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -74.586 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -108.242 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1202.724213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.724213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.999121 (E_RNA) where: Base-Base interactions energy: -856.936 where: short stacking energy: -338.521 Base-Backbone interact. energy: -2.990 local terms energy: -349.073183 where: bonds (distance) C4'-P energy: -60.988 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -84.271 flat angles P-C4'-P energy: -49.191 tors. eta vs tors. theta energy: -97.333 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1143.526269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.526269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.029460 (E_RNA) where: Base-Base interactions energy: -808.392 where: short stacking energy: -321.968 Base-Backbone interact. energy: -3.527 local terms energy: -341.110702 where: bonds (distance) C4'-P energy: -57.991 bonds (distance) P-C4' energy: -61.513 flat angles C4'-P-C4' energy: -81.140 flat angles P-C4'-P energy: -53.666 tors. eta vs tors. theta energy: -86.800 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1074.383342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.383342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.118497 (E_RNA) where: Base-Base interactions energy: -773.399 where: short stacking energy: -288.692 Base-Backbone interact. energy: -0.687 local terms energy: -310.032646 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -74.663 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -84.361 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1502.641590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.641590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.830725 (E_RNA) where: Base-Base interactions energy: -1047.541 where: short stacking energy: -427.242 Base-Backbone interact. energy: 0.691 local terms energy: -458.981008 where: bonds (distance) C4'-P energy: -82.132 bonds (distance) P-C4' energy: -85.465 flat angles C4'-P-C4' energy: -89.921 flat angles P-C4'-P energy: -68.240 tors. eta vs tors. theta energy: -133.223 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1479.571268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.571268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.925186 (E_RNA) where: Base-Base interactions energy: -1045.099 where: short stacking energy: -420.533 Base-Backbone interact. energy: -1.364 local terms energy: -435.462481 where: bonds (distance) C4'-P energy: -80.709 bonds (distance) P-C4' energy: -80.342 flat angles C4'-P-C4' energy: -92.113 flat angles P-C4'-P energy: -59.012 tors. eta vs tors. theta energy: -123.287 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: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1426.417714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.417714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.506126 (E_RNA) where: Base-Base interactions energy: -1002.803 where: short stacking energy: -417.619 Base-Backbone interact. energy: 0.250 local terms energy: -425.953552 where: bonds (distance) C4'-P energy: -81.947 bonds (distance) P-C4' energy: -70.508 flat angles C4'-P-C4' energy: -86.102 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -128.747 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1370.932505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.932505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.354772 (E_RNA) where: Base-Base interactions energy: -953.737 where: short stacking energy: -384.420 Base-Backbone interact. energy: -1.439 local terms energy: -417.178453 where: bonds (distance) C4'-P energy: -73.564 bonds (distance) P-C4' energy: -77.791 flat angles C4'-P-C4' energy: -91.727 flat angles P-C4'-P energy: -64.132 tors. eta vs tors. theta energy: -109.965 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1331.972497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.972497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.118367 (E_RNA) where: Base-Base interactions energy: -963.664 where: short stacking energy: -393.405 Base-Backbone interact. energy: 0.637 local terms energy: -370.091966 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -68.199 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -118.039 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1311.192964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.192964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.266060 (E_RNA) where: Base-Base interactions energy: -947.765 where: short stacking energy: -363.040 Base-Backbone interact. energy: -4.846 local terms energy: -363.654742 where: bonds (distance) C4'-P energy: -73.009 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -71.525 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -105.493 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: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1233.334824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.334824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.831057 (E_RNA) where: Base-Base interactions energy: -876.828 where: short stacking energy: -337.080 Base-Backbone interact. energy: -0.395 local terms energy: -362.607501 where: bonds (distance) C4'-P energy: -61.608 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -80.499 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -105.608 Dist. restrs. and SS energy: 6.496 (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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1192.257096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.257096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.940459 (E_RNA) where: Base-Base interactions energy: -844.034 where: short stacking energy: -317.624 Base-Backbone interact. energy: 1.005 local terms energy: -353.911266 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -86.091 flat angles P-C4'-P energy: -58.869 tors. eta vs tors. theta energy: -93.106 Dist. restrs. and SS energy: 4.683 (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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1148.373687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.373687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.682191 (E_RNA) where: Base-Base interactions energy: -824.691 where: short stacking energy: -336.510 Base-Backbone interact. energy: 0.013 local terms energy: -328.004191 where: bonds (distance) C4'-P energy: -60.495 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -86.782 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -88.242 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: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1126.167826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.167826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.807566 (E_RNA) where: Base-Base interactions energy: -797.320 where: short stacking energy: -316.027 Base-Backbone interact. energy: -1.066 local terms energy: -332.422369 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -67.473 flat angles C4'-P-C4' energy: -72.183 flat angles P-C4'-P energy: -45.502 tors. eta vs tors. theta energy: -86.722 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1503.706175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.706175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.221394 (E_RNA) where: Base-Base interactions energy: -1061.965 where: short stacking energy: -451.684 Base-Backbone interact. energy: -3.317 local terms energy: -441.940089 where: bonds (distance) C4'-P energy: -77.484 bonds (distance) P-C4' energy: -75.296 flat angles C4'-P-C4' energy: -98.407 flat angles P-C4'-P energy: -58.496 tors. eta vs tors. theta energy: -132.258 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: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1455.988492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.988492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.148786 (E_RNA) where: Base-Base interactions energy: -1036.539 where: short stacking energy: -420.670 Base-Backbone interact. energy: -3.456 local terms energy: -419.154200 where: bonds (distance) C4'-P energy: -69.947 bonds (distance) P-C4' energy: -68.594 flat angles C4'-P-C4' energy: -87.127 flat angles P-C4'-P energy: -73.797 tors. eta vs tors. theta energy: -119.690 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1398.710229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.710229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.005068 (E_RNA) where: Base-Base interactions energy: -977.611 where: short stacking energy: -389.826 Base-Backbone interact. energy: -2.967 local terms energy: -420.426903 where: bonds (distance) C4'-P energy: -74.949 bonds (distance) P-C4' energy: -75.805 flat angles C4'-P-C4' energy: -88.350 flat angles P-C4'-P energy: -62.652 tors. eta vs tors. theta energy: -118.671 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1369.030994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.030994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.239230 (E_RNA) where: Base-Base interactions energy: -976.877 where: short stacking energy: -401.375 Base-Backbone interact. energy: -0.941 local terms energy: -392.422123 where: bonds (distance) C4'-P energy: -72.659 bonds (distance) P-C4' energy: -69.947 flat angles C4'-P-C4' energy: -82.229 flat angles P-C4'-P energy: -50.522 tors. eta vs tors. theta energy: -117.065 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: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1363.913555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.913555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.025635 (E_RNA) where: Base-Base interactions energy: -962.680 where: short stacking energy: -406.310 Base-Backbone interact. energy: -2.221 local terms energy: -400.125082 where: bonds (distance) C4'-P energy: -67.888 bonds (distance) P-C4' energy: -64.965 flat angles C4'-P-C4' energy: -80.235 flat angles P-C4'-P energy: -65.021 tors. eta vs tors. theta energy: -122.016 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1275.599634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.599634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.358623 (E_RNA) where: Base-Base interactions energy: -899.255 where: short stacking energy: -357.395 Base-Backbone interact. energy: 3.310 local terms energy: -384.413862 where: bonds (distance) C4'-P energy: -66.694 bonds (distance) P-C4' energy: -77.478 flat angles C4'-P-C4' energy: -79.007 flat angles P-C4'-P energy: -62.536 tors. eta vs tors. theta energy: -98.699 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1276.967522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.967522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.378170 (E_RNA) where: Base-Base interactions energy: -914.574 where: short stacking energy: -367.329 Base-Backbone interact. energy: -1.036 local terms energy: -362.768578 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -86.691 flat angles P-C4'-P energy: -54.001 tors. eta vs tors. theta energy: -105.523 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1197.685845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.685845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.770509 (E_RNA) where: Base-Base interactions energy: -880.823 where: short stacking energy: -347.544 Base-Backbone interact. energy: 0.379 local terms energy: -320.325857 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -73.247 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -94.744 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1113.282848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.282848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.358882 (E_RNA) where: Base-Base interactions energy: -813.790 where: short stacking energy: -339.851 Base-Backbone interact. energy: -1.606 local terms energy: -312.962180 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -78.298 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -82.900 Dist. restrs. and SS energy: 15.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1070.964243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.964243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.884322 (E_RNA) where: Base-Base interactions energy: -765.299 where: short stacking energy: -304.457 Base-Backbone interact. energy: -1.790 local terms energy: -314.795328 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -63.015 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -83.347 Dist. restrs. and SS energy: 10.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1494.102885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.102885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.746667 (E_RNA) where: Base-Base interactions energy: -1063.708 where: short stacking energy: -443.845 Base-Backbone interact. energy: 1.123 local terms energy: -435.161803 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -84.257 flat angles C4'-P-C4' energy: -97.949 flat angles P-C4'-P energy: -58.390 tors. eta vs tors. theta energy: -130.003 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1461.132937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.132937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.208746 (E_RNA) where: Base-Base interactions energy: -1046.060 where: short stacking energy: -416.321 Base-Backbone interact. energy: -1.526 local terms energy: -415.622378 where: bonds (distance) C4'-P energy: -67.578 bonds (distance) P-C4' energy: -78.350 flat angles C4'-P-C4' energy: -87.194 flat angles P-C4'-P energy: -63.728 tors. eta vs tors. theta energy: -118.772 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1401.992991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.992991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.355913 (E_RNA) where: Base-Base interactions energy: -990.528 where: short stacking energy: -383.427 Base-Backbone interact. energy: -2.914 local terms energy: -411.913094 where: bonds (distance) C4'-P energy: -75.993 bonds (distance) P-C4' energy: -84.453 flat angles C4'-P-C4' energy: -84.198 flat angles P-C4'-P energy: -55.767 tors. eta vs tors. theta energy: -111.503 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: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1375.237182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.237182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.803537 (E_RNA) where: Base-Base interactions energy: -998.091 where: short stacking energy: -413.911 Base-Backbone interact. energy: 3.070 local terms energy: -384.782746 where: bonds (distance) C4'-P energy: -73.124 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -89.623 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -116.424 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1338.311599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.311599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.088190 (E_RNA) where: Base-Base interactions energy: -951.253 where: short stacking energy: -376.543 Base-Backbone interact. energy: -2.544 local terms energy: -386.291656 where: bonds (distance) C4'-P energy: -70.823 bonds (distance) P-C4' energy: -72.824 flat angles C4'-P-C4' energy: -75.798 flat angles P-C4'-P energy: -52.227 tors. eta vs tors. theta energy: -114.619 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1265.241700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.241700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.882207 (E_RNA) where: Base-Base interactions energy: -898.094 where: short stacking energy: -378.612 Base-Backbone interact. energy: -2.523 local terms energy: -371.265911 where: bonds (distance) C4'-P energy: -71.874 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -80.876 flat angles P-C4'-P energy: -52.190 tors. eta vs tors. theta energy: -101.535 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1230.864656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.864656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.562524 (E_RNA) where: Base-Base interactions energy: -884.402 where: short stacking energy: -347.817 Base-Backbone interact. energy: -1.728 local terms energy: -350.432389 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -79.206 flat angles P-C4'-P energy: -56.114 tors. eta vs tors. theta energy: -102.845 Dist. restrs. and SS energy: 5.698 (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: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1204.316562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.316562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.708327 (E_RNA) where: Base-Base interactions energy: -874.830 where: short stacking energy: -355.692 Base-Backbone interact. energy: -1.121 local terms energy: -333.757365 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -78.650 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -103.205 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1145.426302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.426302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.375867 (E_RNA) where: Base-Base interactions energy: -785.513 where: short stacking energy: -298.400 Base-Backbone interact. energy: -1.373 local terms energy: -362.490517 where: bonds (distance) C4'-P energy: -74.437 bonds (distance) P-C4' energy: -69.536 flat angles C4'-P-C4' energy: -80.667 flat angles P-C4'-P energy: -53.393 tors. eta vs tors. theta energy: -84.457 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1073.231778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.231778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.619056 (E_RNA) where: Base-Base interactions energy: -794.481 where: short stacking energy: -301.726 Base-Backbone interact. energy: -0.414 local terms energy: -285.724261 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -67.205 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -84.183 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1490.615800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.615800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.170431 (E_RNA) where: Base-Base interactions energy: -1051.157 where: short stacking energy: -441.144 Base-Backbone interact. energy: -0.469 local terms energy: -442.544711 where: bonds (distance) C4'-P energy: -76.247 bonds (distance) P-C4' energy: -78.386 flat angles C4'-P-C4' energy: -95.148 flat angles P-C4'-P energy: -65.189 tors. eta vs tors. theta energy: -127.573 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1472.572324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.572324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.674177 (E_RNA) where: Base-Base interactions energy: -1061.311 where: short stacking energy: -425.102 Base-Backbone interact. energy: 4.786 local terms energy: -420.148939 where: bonds (distance) C4'-P energy: -78.599 bonds (distance) P-C4' energy: -73.323 flat angles C4'-P-C4' energy: -89.960 flat angles P-C4'-P energy: -61.184 tors. eta vs tors. theta energy: -117.083 Dist. restrs. and SS energy: 4.102 (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: 265 Temperature: 1.000000 Total energy: -1392.570290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.570290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.465021 (E_RNA) where: Base-Base interactions energy: -984.268 where: short stacking energy: -397.516 Base-Backbone interact. energy: 1.403 local terms energy: -411.600286 where: bonds (distance) C4'-P energy: -87.018 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -84.432 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -122.978 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1348.338431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.338431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.110998 (E_RNA) where: Base-Base interactions energy: -940.763 where: short stacking energy: -383.328 Base-Backbone interact. energy: -2.189 local terms energy: -407.158938 where: bonds (distance) C4'-P energy: -67.551 bonds (distance) P-C4' energy: -84.384 flat angles C4'-P-C4' energy: -90.290 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -113.380 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1348.217440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.217440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.061090 (E_RNA) where: Base-Base interactions energy: -961.525 where: short stacking energy: -400.459 Base-Backbone interact. energy: 2.971 local terms energy: -393.506159 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -74.812 flat angles C4'-P-C4' energy: -89.651 flat angles P-C4'-P energy: -53.043 tors. eta vs tors. theta energy: -120.907 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: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1304.363778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.363778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.881889 (E_RNA) where: Base-Base interactions energy: -942.656 where: short stacking energy: -391.141 Base-Backbone interact. energy: 2.063 local terms energy: -367.288825 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -85.959 flat angles P-C4'-P energy: -52.414 tors. eta vs tors. theta energy: -111.185 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: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1258.898608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.898608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.949307 (E_RNA) where: Base-Base interactions energy: -918.245 where: short stacking energy: -367.274 Base-Backbone interact. energy: 0.858 local terms energy: -343.562494 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -84.363 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -103.947 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1167.960985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.960985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.483491 (E_RNA) where: Base-Base interactions energy: -844.313 where: short stacking energy: -353.066 Base-Backbone interact. energy: -0.102 local terms energy: -329.067603 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -65.667 flat angles C4'-P-C4' energy: -70.162 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -91.152 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: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1178.803379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.803379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.354815 (E_RNA) where: Base-Base interactions energy: -859.541 where: short stacking energy: -340.594 Base-Backbone interact. energy: 5.254 local terms energy: -327.068322 where: bonds (distance) C4'-P energy: -65.503 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -77.839 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -95.878 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: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1072.754141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.754141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.903665 (E_RNA) where: Base-Base interactions energy: -752.224 where: short stacking energy: -291.363 Base-Backbone interact. energy: -1.185 local terms energy: -325.494538 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -62.518 flat angles C4'-P-C4' energy: -77.053 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -80.495 Dist. restrs. and SS energy: 6.150 (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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1487.541747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.541747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.095617 (E_RNA) where: Base-Base interactions energy: -1054.109 where: short stacking energy: -430.228 Base-Backbone interact. energy: -1.506 local terms energy: -436.480950 where: bonds (distance) C4'-P energy: -74.032 bonds (distance) P-C4' energy: -82.613 flat angles C4'-P-C4' energy: -93.944 flat angles P-C4'-P energy: -61.359 tors. eta vs tors. theta energy: -124.534 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1463.932407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.932407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.084405 (E_RNA) where: Base-Base interactions energy: -1049.988 where: short stacking energy: -422.302 Base-Backbone interact. energy: 0.443 local terms energy: -417.539397 where: bonds (distance) C4'-P energy: -72.467 bonds (distance) P-C4' energy: -69.635 flat angles C4'-P-C4' energy: -89.121 flat angles P-C4'-P energy: -61.747 tors. eta vs tors. theta energy: -124.570 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1379.229509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.229509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.378373 (E_RNA) where: Base-Base interactions energy: -981.935 where: short stacking energy: -397.761 Base-Backbone interact. energy: 1.051 local terms energy: -399.494485 where: bonds (distance) C4'-P energy: -66.430 bonds (distance) P-C4' energy: -78.463 flat angles C4'-P-C4' energy: -89.668 flat angles P-C4'-P energy: -51.946 tors. eta vs tors. theta energy: -112.988 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1386.897600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.897600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.570327 (E_RNA) where: Base-Base interactions energy: -975.623 where: short stacking energy: -398.942 Base-Backbone interact. energy: -2.319 local terms energy: -410.628351 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -82.428 flat angles C4'-P-C4' energy: -83.279 flat angles P-C4'-P energy: -60.619 tors. eta vs tors. theta energy: -125.101 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: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1325.178403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.178403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.673832 (E_RNA) where: Base-Base interactions energy: -950.969 where: short stacking energy: -404.967 Base-Backbone interact. energy: 5.374 local terms energy: -383.079616 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -80.685 flat angles P-C4'-P energy: -58.435 tors. eta vs tors. theta energy: -122.619 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1302.047223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.047223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.761479 (E_RNA) where: Base-Base interactions energy: -914.932 where: short stacking energy: -361.437 Base-Backbone interact. energy: 0.945 local terms energy: -394.774936 where: bonds (distance) C4'-P energy: -71.024 bonds (distance) P-C4' energy: -71.234 flat angles C4'-P-C4' energy: -81.188 flat angles P-C4'-P energy: -58.711 tors. eta vs tors. theta energy: -112.617 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1234.975928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.975928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.150656 (E_RNA) where: Base-Base interactions energy: -870.485 where: short stacking energy: -342.524 Base-Backbone interact. energy: -1.940 local terms energy: -366.726392 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -82.763 flat angles P-C4'-P energy: -59.094 tors. eta vs tors. theta energy: -93.995 Dist. restrs. and SS energy: 4.175 (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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1197.127119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.127119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.747381 (E_RNA) where: Base-Base interactions energy: -880.551 where: short stacking energy: -339.643 Base-Backbone interact. energy: -0.291 local terms energy: -318.905464 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -69.741 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -93.710 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: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1129.754928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.754928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.822546 (E_RNA) where: Base-Base interactions energy: -805.664 where: short stacking energy: -322.135 Base-Backbone interact. energy: 0.064 local terms energy: -328.222257 where: bonds (distance) C4'-P energy: -60.205 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -78.395 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -90.771 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: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1121.176769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.176769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.445208 (E_RNA) where: Base-Base interactions energy: -799.575 where: short stacking energy: -314.416 Base-Backbone interact. energy: 1.528 local terms energy: -332.398572 where: bonds (distance) C4'-P energy: -65.419 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -70.708 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -86.669 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1505.710797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.710797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.307572 (E_RNA) where: Base-Base interactions energy: -1069.981 where: short stacking energy: -440.729 Base-Backbone interact. energy: -0.835 local terms energy: -437.491505 where: bonds (distance) C4'-P energy: -85.314 bonds (distance) P-C4' energy: -86.294 flat angles C4'-P-C4' energy: -92.808 flat angles P-C4'-P energy: -58.796 tors. eta vs tors. theta energy: -114.280 Dist. restrs. and SS energy: 2.597 (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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1453.199069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.199069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.516741 (E_RNA) where: Base-Base interactions energy: -1044.046 where: short stacking energy: -424.317 Base-Backbone interact. energy: 2.354 local terms energy: -413.824417 where: bonds (distance) C4'-P energy: -77.701 bonds (distance) P-C4' energy: -71.538 flat angles C4'-P-C4' energy: -81.825 flat angles P-C4'-P energy: -64.592 tors. eta vs tors. theta energy: -118.169 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1385.717934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.717934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.305569 (E_RNA) where: Base-Base interactions energy: -986.392 where: short stacking energy: -389.611 Base-Backbone interact. energy: -1.738 local terms energy: -398.175800 where: bonds (distance) C4'-P energy: -63.992 bonds (distance) P-C4' energy: -68.644 flat angles C4'-P-C4' energy: -88.431 flat angles P-C4'-P energy: -60.258 tors. eta vs tors. theta energy: -116.850 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1374.214044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.214044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.628402 (E_RNA) where: Base-Base interactions energy: -983.361 where: short stacking energy: -426.852 Base-Backbone interact. energy: -4.305 local terms energy: -388.961472 where: bonds (distance) C4'-P energy: -68.559 bonds (distance) P-C4' energy: -75.816 flat angles C4'-P-C4' energy: -73.967 flat angles P-C4'-P energy: -51.815 tors. eta vs tors. theta energy: -118.805 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: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1356.188076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.188076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.110256 (E_RNA) where: Base-Base interactions energy: -984.488 where: short stacking energy: -403.258 Base-Backbone interact. energy: 2.951 local terms energy: -377.573607 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -70.859 flat angles C4'-P-C4' energy: -72.529 flat angles P-C4'-P energy: -57.652 tors. eta vs tors. theta energy: -119.561 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1285.532192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.532192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.978667 (E_RNA) where: Base-Base interactions energy: -911.934 where: short stacking energy: -359.953 Base-Backbone interact. energy: -2.176 local terms energy: -373.869458 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -74.216 flat angles C4'-P-C4' energy: -72.935 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -109.283 Dist. restrs. and SS energy: 2.446 (S_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: -1223.544372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.544372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.900275 (E_RNA) where: Base-Base interactions energy: -886.008 where: short stacking energy: -352.279 Base-Backbone interact. energy: -2.286 local terms energy: -342.606368 where: bonds (distance) C4'-P energy: -66.502 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -65.639 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -102.891 Dist. restrs. and SS energy: 7.356 (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: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1155.230861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.230861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.553929 (E_RNA) where: Base-Base interactions energy: -808.143 where: short stacking energy: -321.165 Base-Backbone interact. energy: -1.133 local terms energy: -351.278016 where: bonds (distance) C4'-P energy: -76.256 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -95.752 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1145.490450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.490450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.933973 (E_RNA) where: Base-Base interactions energy: -837.712 where: short stacking energy: -326.532 Base-Backbone interact. energy: -0.843 local terms energy: -309.378895 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -92.451 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1123.969242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.969242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.291988 (E_RNA) where: Base-Base interactions energy: -832.700 where: short stacking energy: -326.354 Base-Backbone interact. energy: -0.783 local terms energy: -296.809413 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -65.002 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -92.310 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: 268 Temperature: 0.900000 Total energy: -1484.349064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.349064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.321394 (E_RNA) where: Base-Base interactions energy: -1066.270 where: short stacking energy: -435.768 Base-Backbone interact. energy: -1.425 local terms energy: -418.626253 where: bonds (distance) C4'-P energy: -72.246 bonds (distance) P-C4' energy: -74.960 flat angles C4'-P-C4' energy: -89.058 flat angles P-C4'-P energy: -65.979 tors. eta vs tors. theta energy: -116.382 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1465.315194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.315194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.909380 (E_RNA) where: Base-Base interactions energy: -1049.312 where: short stacking energy: -431.731 Base-Backbone interact. energy: -0.346 local terms energy: -418.251304 where: bonds (distance) C4'-P energy: -78.426 bonds (distance) P-C4' energy: -70.638 flat angles C4'-P-C4' energy: -86.982 flat angles P-C4'-P energy: -64.066 tors. eta vs tors. theta energy: -118.139 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1407.869373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.869373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.819977 (E_RNA) where: Base-Base interactions energy: -1005.640 where: short stacking energy: -414.306 Base-Backbone interact. energy: -0.442 local terms energy: -402.738100 where: bonds (distance) C4'-P energy: -73.146 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -89.463 flat angles P-C4'-P energy: -55.373 tors. eta vs tors. theta energy: -122.177 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1383.241503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.241503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.644625 (E_RNA) where: Base-Base interactions energy: -979.166 where: short stacking energy: -389.372 Base-Backbone interact. energy: -2.021 local terms energy: -404.457698 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -74.025 flat angles C4'-P-C4' energy: -86.549 flat angles P-C4'-P energy: -61.048 tors. eta vs tors. theta energy: -119.109 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: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1304.727405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.727405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.654473 (E_RNA) where: Base-Base interactions energy: -933.863 where: short stacking energy: -363.211 Base-Backbone interact. energy: 3.375 local terms energy: -376.166478 where: bonds (distance) C4'-P energy: -65.837 bonds (distance) P-C4' energy: -78.671 flat angles C4'-P-C4' energy: -81.476 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -105.759 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: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1309.181535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.181535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.335740 (E_RNA) where: Base-Base interactions energy: -923.988 where: short stacking energy: -368.229 Base-Backbone interact. energy: 4.598 local terms energy: -390.945558 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -76.162 flat angles C4'-P-C4' energy: -86.822 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -108.181 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1246.106256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.106256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.674372 (E_RNA) where: Base-Base interactions energy: -874.429 where: short stacking energy: -352.691 Base-Backbone interact. energy: -2.841 local terms energy: -375.404097 where: bonds (distance) C4'-P energy: -63.250 bonds (distance) P-C4' energy: -72.296 flat angles C4'-P-C4' energy: -77.888 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -105.933 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1195.844909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.844909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.661153 (E_RNA) where: Base-Base interactions energy: -883.417 where: short stacking energy: -348.588 Base-Backbone interact. energy: -1.324 local terms energy: -319.920156 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -78.087 flat angles P-C4'-P energy: -49.065 tors. eta vs tors. theta energy: -100.032 Dist. restrs. and SS energy: 8.816 (S_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: 268 Temperature: 1.300000 Total energy: -1163.079184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.079184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.839368 (E_RNA) where: Base-Base interactions energy: -845.452 where: short stacking energy: -342.703 Base-Backbone interact. energy: 4.860 local terms energy: -330.247219 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -89.766 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1110.492479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.492479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.983563 (E_RNA) where: Base-Base interactions energy: -785.453 where: short stacking energy: -310.631 Base-Backbone interact. energy: -3.623 local terms energy: -328.908032 where: bonds (distance) C4'-P energy: -67.654 bonds (distance) P-C4' energy: -58.970 flat angles C4'-P-C4' energy: -67.727 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -88.975 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1503.168234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.168234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.825799 (E_RNA) where: Base-Base interactions energy: -1066.108 where: short stacking energy: -439.927 Base-Backbone interact. energy: -1.228 local terms energy: -438.489820 where: bonds (distance) C4'-P energy: -78.645 bonds (distance) P-C4' energy: -81.468 flat angles C4'-P-C4' energy: -93.581 flat angles P-C4'-P energy: -65.487 tors. eta vs tors. theta energy: -119.309 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: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1469.562813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.562813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.651880 (E_RNA) where: Base-Base interactions energy: -1049.988 where: short stacking energy: -444.284 Base-Backbone interact. energy: -2.391 local terms energy: -421.273221 where: bonds (distance) C4'-P energy: -76.004 bonds (distance) P-C4' energy: -76.751 flat angles C4'-P-C4' energy: -90.070 flat angles P-C4'-P energy: -51.837 tors. eta vs tors. theta energy: -126.612 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1412.163219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.163219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.395759 (E_RNA) where: Base-Base interactions energy: -988.367 where: short stacking energy: -399.931 Base-Backbone interact. energy: -1.187 local terms energy: -422.841981 where: bonds (distance) C4'-P energy: -88.122 bonds (distance) P-C4' energy: -79.241 flat angles C4'-P-C4' energy: -84.538 flat angles P-C4'-P energy: -54.988 tors. eta vs tors. theta energy: -115.952 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1371.226983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.226983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.797906 (E_RNA) where: Base-Base interactions energy: -976.461 where: short stacking energy: -388.935 Base-Backbone interact. energy: 0.145 local terms energy: -397.481336 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -73.056 flat angles C4'-P-C4' energy: -84.032 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -117.675 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: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1296.232222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.232222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.226059 (E_RNA) where: Base-Base interactions energy: -932.354 where: short stacking energy: -379.323 Base-Backbone interact. energy: 3.932 local terms energy: -370.803673 where: bonds (distance) C4'-P energy: -73.597 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -79.807 flat angles P-C4'-P energy: -53.680 tors. eta vs tors. theta energy: -104.516 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1311.180166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.180166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.891022 (E_RNA) where: Base-Base interactions energy: -930.065 where: short stacking energy: -383.827 Base-Backbone interact. energy: 5.244 local terms energy: -388.070031 where: bonds (distance) C4'-P energy: -73.618 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -80.124 flat angles P-C4'-P energy: -57.791 tors. eta vs tors. theta energy: -112.502 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: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1242.436764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.436764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.422917 (E_RNA) where: Base-Base interactions energy: -870.704 where: short stacking energy: -358.797 Base-Backbone interact. energy: 1.295 local terms energy: -383.013635 where: bonds (distance) C4'-P energy: -70.363 bonds (distance) P-C4' energy: -73.755 flat angles C4'-P-C4' energy: -82.209 flat angles P-C4'-P energy: -54.262 tors. eta vs tors. theta energy: -102.424 Dist. restrs. and SS energy: 9.986 (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: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1171.328587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.328587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.437675 (E_RNA) where: Base-Base interactions energy: -827.742 where: short stacking energy: -336.762 Base-Backbone interact. energy: -3.171 local terms energy: -348.524727 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -78.456 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -95.374 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1166.803144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.803144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.506885 (E_RNA) where: Base-Base interactions energy: -851.558 where: short stacking energy: -348.282 Base-Backbone interact. energy: 3.886 local terms energy: -329.834233 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -73.079 flat angles P-C4'-P energy: -57.718 tors. eta vs tors. theta energy: -89.996 Dist. restrs. and SS energy: 10.704 (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: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1075.018291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.018291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.654581 (E_RNA) where: Base-Base interactions energy: -770.739 where: short stacking energy: -290.395 Base-Backbone interact. energy: -0.348 local terms energy: -319.567296 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -76.997 flat angles P-C4'-P energy: -42.647 tors. eta vs tors. theta energy: -75.509 Dist. restrs. and SS energy: 15.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1498.494629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.494629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.986118 (E_RNA) where: Base-Base interactions energy: -1047.450 where: short stacking energy: -430.716 Base-Backbone interact. energy: -1.742 local terms energy: -452.793182 where: bonds (distance) C4'-P energy: -80.688 bonds (distance) P-C4' energy: -78.164 flat angles C4'-P-C4' energy: -93.028 flat angles P-C4'-P energy: -75.427 tors. eta vs tors. theta energy: -125.486 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1463.840239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.840239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.212543 (E_RNA) where: Base-Base interactions energy: -1027.495 where: short stacking energy: -420.734 Base-Backbone interact. energy: -0.985 local terms energy: -437.732590 where: bonds (distance) C4'-P energy: -67.664 bonds (distance) P-C4' energy: -81.055 flat angles C4'-P-C4' energy: -96.753 flat angles P-C4'-P energy: -72.011 tors. eta vs tors. theta energy: -120.250 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1409.937984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.937984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.290021 (E_RNA) where: Base-Base interactions energy: -1012.846 where: short stacking energy: -399.520 Base-Backbone interact. energy: 4.115 local terms energy: -401.558679 where: bonds (distance) C4'-P energy: -64.018 bonds (distance) P-C4' energy: -74.533 flat angles C4'-P-C4' energy: -88.942 flat angles P-C4'-P energy: -58.467 tors. eta vs tors. theta energy: -115.598 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1375.701604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.701604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.606269 (E_RNA) where: Base-Base interactions energy: -969.805 where: short stacking energy: -400.385 Base-Backbone interact. energy: -1.128 local terms energy: -405.672882 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -73.225 flat angles C4'-P-C4' energy: -96.551 flat angles P-C4'-P energy: -61.934 tors. eta vs tors. theta energy: -104.686 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: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1359.183295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.183295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.022450 (E_RNA) where: Base-Base interactions energy: -974.221 where: short stacking energy: -391.090 Base-Backbone interact. energy: 3.479 local terms energy: -390.280631 where: bonds (distance) C4'-P energy: -68.823 bonds (distance) P-C4' energy: -63.344 flat angles C4'-P-C4' energy: -87.609 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -110.828 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: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1285.951401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.951401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.793574 (E_RNA) where: Base-Base interactions energy: -907.154 where: short stacking energy: -357.219 Base-Backbone interact. energy: -3.016 local terms energy: -378.623565 where: bonds (distance) C4'-P energy: -69.868 bonds (distance) P-C4' energy: -73.854 flat angles C4'-P-C4' energy: -79.326 flat angles P-C4'-P energy: -51.531 tors. eta vs tors. theta energy: -104.044 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1233.693979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.693979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.864159 (E_RNA) where: Base-Base interactions energy: -873.940 where: short stacking energy: -341.780 Base-Backbone interact. energy: -2.434 local terms energy: -360.490441 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -65.755 flat angles C4'-P-C4' energy: -81.503 flat angles P-C4'-P energy: -57.203 tors. eta vs tors. theta energy: -101.796 Dist. restrs. and SS energy: 3.170 (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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1149.767775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.767775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.417000 (E_RNA) where: Base-Base interactions energy: -807.891 where: short stacking energy: -325.362 Base-Backbone interact. energy: 5.045 local terms energy: -353.571123 where: bonds (distance) C4'-P energy: -73.090 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -70.773 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -96.737 Dist. restrs. and SS energy: 6.649 (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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1183.282527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.282527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.077141 (E_RNA) where: Base-Base interactions energy: -865.866 where: short stacking energy: -354.378 Base-Backbone interact. energy: 6.895 local terms energy: -330.106639 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -97.867 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1073.428926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.428926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.037911 (E_RNA) where: Base-Base interactions energy: -785.587 where: short stacking energy: -314.846 Base-Backbone interact. energy: -1.391 local terms energy: -297.059728 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -78.232 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -79.367 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1495.513894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.513894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.473465 (E_RNA) where: Base-Base interactions energy: -1041.972 where: short stacking energy: -429.679 Base-Backbone interact. energy: -1.878 local terms energy: -455.623972 where: bonds (distance) C4'-P energy: -87.247 bonds (distance) P-C4' energy: -73.467 flat angles C4'-P-C4' energy: -98.108 flat angles P-C4'-P energy: -70.415 tors. eta vs tors. theta energy: -126.387 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1458.243705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.243705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.917536 (E_RNA) where: Base-Base interactions energy: -1042.426 where: short stacking energy: -401.382 Base-Backbone interact. energy: 0.224 local terms energy: -418.715444 where: bonds (distance) C4'-P energy: -75.546 bonds (distance) P-C4' energy: -88.885 flat angles C4'-P-C4' energy: -87.257 flat angles P-C4'-P energy: -60.804 tors. eta vs tors. theta energy: -106.223 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1411.910111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.910111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.308240 (E_RNA) where: Base-Base interactions energy: -988.854 where: short stacking energy: -408.484 Base-Backbone interact. energy: 0.139 local terms energy: -424.593422 where: bonds (distance) C4'-P energy: -69.003 bonds (distance) P-C4' energy: -85.216 flat angles C4'-P-C4' energy: -89.072 flat angles P-C4'-P energy: -63.843 tors. eta vs tors. theta energy: -117.460 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1347.395215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.395215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.148379 (E_RNA) where: Base-Base interactions energy: -947.838 where: short stacking energy: -397.110 Base-Backbone interact. energy: -2.570 local terms energy: -398.740986 where: bonds (distance) C4'-P energy: -71.425 bonds (distance) P-C4' energy: -67.311 flat angles C4'-P-C4' energy: -88.451 flat angles P-C4'-P energy: -57.168 tors. eta vs tors. theta energy: -114.387 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1341.377862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.377862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.493633 (E_RNA) where: Base-Base interactions energy: -954.118 where: short stacking energy: -383.109 Base-Backbone interact. energy: 0.123 local terms energy: -389.498681 where: bonds (distance) C4'-P energy: -66.784 bonds (distance) P-C4' energy: -66.418 flat angles C4'-P-C4' energy: -84.123 flat angles P-C4'-P energy: -53.238 tors. eta vs tors. theta energy: -118.937 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: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1261.588296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.588296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.468338 (E_RNA) where: Base-Base interactions energy: -885.534 where: short stacking energy: -361.600 Base-Backbone interact. energy: -0.464 local terms energy: -380.470567 where: bonds (distance) C4'-P energy: -67.082 bonds (distance) P-C4' energy: -67.402 flat angles C4'-P-C4' energy: -90.706 flat angles P-C4'-P energy: -53.394 tors. eta vs tors. theta energy: -101.887 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1239.546494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.546494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.373955 (E_RNA) where: Base-Base interactions energy: -892.740 where: short stacking energy: -348.382 Base-Backbone interact. energy: -2.802 local terms energy: -347.832586 where: bonds (distance) C4'-P energy: -66.838 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -77.622 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -96.672 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1194.695210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.695210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.577087 (E_RNA) where: Base-Base interactions energy: -850.355 where: short stacking energy: -323.722 Base-Backbone interact. energy: -0.090 local terms energy: -349.132310 where: bonds (distance) C4'-P energy: -64.482 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -80.490 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -90.865 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1116.048863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.048863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.425374 (E_RNA) where: Base-Base interactions energy: -776.996 where: short stacking energy: -295.274 Base-Backbone interact. energy: -2.216 local terms energy: -349.213098 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -85.848 flat angles C4'-P-C4' energy: -73.904 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -82.014 Dist. restrs. and SS energy: 12.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1086.326101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.326101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.914645 (E_RNA) where: Base-Base interactions energy: -761.083 where: short stacking energy: -309.251 Base-Backbone interact. energy: 2.230 local terms energy: -337.061694 where: bonds (distance) C4'-P energy: -64.147 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -71.367 flat angles P-C4'-P energy: -56.766 tors. eta vs tors. theta energy: -76.901 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: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1493.738134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.738134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.878170 (E_RNA) where: Base-Base interactions energy: -1063.380 where: short stacking energy: -427.053 Base-Backbone interact. energy: -0.229 local terms energy: -432.269716 where: bonds (distance) C4'-P energy: -81.889 bonds (distance) P-C4' energy: -81.504 flat angles C4'-P-C4' energy: -86.385 flat angles P-C4'-P energy: -65.578 tors. eta vs tors. theta energy: -116.915 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1464.455812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.455812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.662245 (E_RNA) where: Base-Base interactions energy: -1040.770 where: short stacking energy: -420.984 Base-Backbone interact. energy: 0.189 local terms energy: -429.081658 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -84.773 flat angles C4'-P-C4' energy: -94.097 flat angles P-C4'-P energy: -70.148 tors. eta vs tors. theta energy: -121.283 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1406.678913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.678913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.679852 (E_RNA) where: Base-Base interactions energy: -990.654 where: short stacking energy: -410.041 Base-Backbone interact. energy: 0.637 local terms energy: -417.662650 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -74.002 flat angles C4'-P-C4' energy: -88.455 flat angles P-C4'-P energy: -57.814 tors. eta vs tors. theta energy: -128.801 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: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1364.955637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.955637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.318649 (E_RNA) where: Base-Base interactions energy: -976.535 where: short stacking energy: -394.518 Base-Backbone interact. energy: -0.363 local terms energy: -389.421572 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -72.184 flat angles C4'-P-C4' energy: -84.448 flat angles P-C4'-P energy: -54.196 tors. eta vs tors. theta energy: -113.148 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: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1328.914161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.914161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.582860 (E_RNA) where: Base-Base interactions energy: -956.346 where: short stacking energy: -390.754 Base-Backbone interact. energy: 1.078 local terms energy: -378.315288 where: bonds (distance) C4'-P energy: -65.039 bonds (distance) P-C4' energy: -62.669 flat angles C4'-P-C4' energy: -84.897 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -115.830 Dist. restrs. and SS energy: 4.669 (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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1269.500131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.500131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.024738 (E_RNA) where: Base-Base interactions energy: -897.532 where: short stacking energy: -376.207 Base-Backbone interact. energy: -3.033 local terms energy: -374.460319 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -118.458 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1239.382963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.382963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.235893 (E_RNA) where: Base-Base interactions energy: -894.157 where: short stacking energy: -367.452 Base-Backbone interact. energy: -1.276 local terms energy: -351.803216 where: bonds (distance) C4'-P energy: -63.165 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -76.938 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -106.855 Dist. restrs. and SS energy: 7.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1241.282643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.282643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.773592 (E_RNA) where: Base-Base interactions energy: -876.002 where: short stacking energy: -345.098 Base-Backbone interact. energy: -2.412 local terms energy: -365.359120 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -69.893 flat angles C4'-P-C4' energy: -79.211 flat angles P-C4'-P energy: -51.193 tors. eta vs tors. theta energy: -106.619 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1139.046941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.046941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.704276 (E_RNA) where: Base-Base interactions energy: -810.688 where: short stacking energy: -334.173 Base-Backbone interact. energy: 0.555 local terms energy: -335.570809 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -64.560 flat angles C4'-P-C4' energy: -82.428 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -80.930 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1066.893144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.893144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.928026 (E_RNA) where: Base-Base interactions energy: -769.732 where: short stacking energy: -298.664 Base-Backbone interact. energy: -0.257 local terms energy: -304.938913 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -71.716 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -86.325 Dist. restrs. and SS energy: 8.035 (S_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: 273 Temperature: 0.900000 Total energy: -1471.877416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.877416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.905040 (E_RNA) where: Base-Base interactions energy: -1051.406 where: short stacking energy: -426.869 Base-Backbone interact. energy: -1.285 local terms energy: -425.214040 where: bonds (distance) C4'-P energy: -75.550 bonds (distance) P-C4' energy: -76.047 flat angles C4'-P-C4' energy: -92.521 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -120.699 Dist. restrs. and SS energy: 6.028 (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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1457.322258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.322258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.896046 (E_RNA) where: Base-Base interactions energy: -1013.486 where: short stacking energy: -430.835 Base-Backbone interact. energy: -1.078 local terms energy: -443.331952 where: bonds (distance) C4'-P energy: -86.374 bonds (distance) P-C4' energy: -75.953 flat angles C4'-P-C4' energy: -88.555 flat angles P-C4'-P energy: -64.593 tors. eta vs tors. theta energy: -127.857 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1447.107799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.107799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.952046 (E_RNA) where: Base-Base interactions energy: -1028.875 where: short stacking energy: -438.337 Base-Backbone interact. energy: -0.848 local terms energy: -419.229644 where: bonds (distance) C4'-P energy: -72.332 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -88.237 flat angles P-C4'-P energy: -63.672 tors. eta vs tors. theta energy: -127.545 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1371.279304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.279304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.912156 (E_RNA) where: Base-Base interactions energy: -973.314 where: short stacking energy: -388.919 Base-Backbone interact. energy: -1.213 local terms energy: -398.385237 where: bonds (distance) C4'-P energy: -57.541 bonds (distance) P-C4' energy: -84.998 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -63.433 tors. eta vs tors. theta energy: -113.934 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: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1329.995618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.995618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.763364 (E_RNA) where: Base-Base interactions energy: -948.625 where: short stacking energy: -395.769 Base-Backbone interact. energy: -2.750 local terms energy: -385.388337 where: bonds (distance) C4'-P energy: -71.268 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -83.587 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -115.665 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1303.769084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.769084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.765114 (E_RNA) where: Base-Base interactions energy: -919.654 where: short stacking energy: -379.873 Base-Backbone interact. energy: 0.168 local terms energy: -385.279213 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -78.586 flat angles C4'-P-C4' energy: -74.723 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -114.491 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: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1236.894003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.894003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.265587 (E_RNA) where: Base-Base interactions energy: -869.138 where: short stacking energy: -347.301 Base-Backbone interact. energy: -2.512 local terms energy: -371.615467 where: bonds (distance) C4'-P energy: -71.617 bonds (distance) P-C4' energy: -69.432 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -103.843 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1256.854109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.854109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.718128 (E_RNA) where: Base-Base interactions energy: -910.422 where: short stacking energy: -385.107 Base-Backbone interact. energy: -4.129 local terms energy: -351.166572 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -91.973 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -101.768 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1152.771284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.771284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.661140 (E_RNA) where: Base-Base interactions energy: -828.613 where: short stacking energy: -334.086 Base-Backbone interact. energy: -3.588 local terms energy: -325.460677 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -71.199 flat angles C4'-P-C4' energy: -75.329 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -84.261 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1082.310887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.310887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.744152 (E_RNA) where: Base-Base interactions energy: -764.654 where: short stacking energy: -288.218 Base-Backbone interact. energy: 1.656 local terms energy: -327.745966 where: bonds (distance) C4'-P energy: -69.597 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -53.164 tors. eta vs tors. theta energy: -73.114 Dist. restrs. and SS energy: 8.433 (S_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: 274 Temperature: 0.900000 Total energy: -1474.749401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.749401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.675196 (E_RNA) where: Base-Base interactions energy: -1033.774 where: short stacking energy: -433.080 Base-Backbone interact. energy: -0.276 local terms energy: -444.625901 where: bonds (distance) C4'-P energy: -82.717 bonds (distance) P-C4' energy: -78.721 flat angles C4'-P-C4' energy: -94.427 flat angles P-C4'-P energy: -63.832 tors. eta vs tors. theta energy: -124.930 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1464.750220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.750220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.577085 (E_RNA) where: Base-Base interactions energy: -1028.606 where: short stacking energy: -410.094 Base-Backbone interact. energy: -2.137 local terms energy: -436.834418 where: bonds (distance) C4'-P energy: -82.224 bonds (distance) P-C4' energy: -80.473 flat angles C4'-P-C4' energy: -89.862 flat angles P-C4'-P energy: -64.008 tors. eta vs tors. theta energy: -120.267 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1433.572502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.572502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.356707 (E_RNA) where: Base-Base interactions energy: -1025.213 where: short stacking energy: -426.314 Base-Backbone interact. energy: -1.231 local terms energy: -408.912155 where: bonds (distance) C4'-P energy: -72.546 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -88.799 flat angles P-C4'-P energy: -67.881 tors. eta vs tors. theta energy: -116.137 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: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1385.202926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.202926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.726988 (E_RNA) where: Base-Base interactions energy: -992.170 where: short stacking energy: -398.886 Base-Backbone interact. energy: -1.088 local terms energy: -394.468920 where: bonds (distance) C4'-P energy: -72.388 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -84.969 flat angles P-C4'-P energy: -64.467 tors. eta vs tors. theta energy: -112.768 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1343.263771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.263771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.277892 (E_RNA) where: Base-Base interactions energy: -952.724 where: short stacking energy: -381.961 Base-Backbone interact. energy: -1.860 local terms energy: -391.694322 where: bonds (distance) C4'-P energy: -65.856 bonds (distance) P-C4' energy: -77.072 flat angles C4'-P-C4' energy: -84.152 flat angles P-C4'-P energy: -53.333 tors. eta vs tors. theta energy: -111.281 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1301.509623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.509623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.303176 (E_RNA) where: Base-Base interactions energy: -943.810 where: short stacking energy: -374.400 Base-Backbone interact. energy: 6.599 local terms energy: -367.091730 where: bonds (distance) C4'-P energy: -59.552 bonds (distance) P-C4' energy: -76.045 flat angles C4'-P-C4' energy: -70.085 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -109.210 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: 274 Temperature: 1.200000 Total energy: -1235.040530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.040530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.020776 (E_RNA) where: Base-Base interactions energy: -881.098 where: short stacking energy: -346.888 Base-Backbone interact. energy: -2.087 local terms energy: -355.836138 where: bonds (distance) C4'-P energy: -61.608 bonds (distance) P-C4' energy: -62.665 flat angles C4'-P-C4' energy: -84.877 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -106.979 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: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1227.441593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.441593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.557635 (E_RNA) where: Base-Base interactions energy: -881.892 where: short stacking energy: -338.294 Base-Backbone interact. energy: -0.334 local terms energy: -347.331444 where: bonds (distance) C4'-P energy: -76.159 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -99.847 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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1148.782335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.782335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.660499 (E_RNA) where: Base-Base interactions energy: -812.942 where: short stacking energy: -314.544 Base-Backbone interact. energy: 1.384 local terms energy: -340.102629 where: bonds (distance) C4'-P energy: -71.389 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -83.629 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1098.172279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.172279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.643060 (E_RNA) where: Base-Base interactions energy: -812.628 where: short stacking energy: -327.788 Base-Backbone interact. energy: 2.395 local terms energy: -296.410147 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -60.882 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -81.440 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1470.680137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.680137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.137895 (E_RNA) where: Base-Base interactions energy: -1054.013 where: short stacking energy: -429.492 Base-Backbone interact. energy: 0.742 local terms energy: -423.866785 where: bonds (distance) C4'-P energy: -72.863 bonds (distance) P-C4' energy: -67.729 flat angles C4'-P-C4' energy: -98.013 flat angles P-C4'-P energy: -59.962 tors. eta vs tors. theta energy: -125.301 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1465.529080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.529080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.845702 (E_RNA) where: Base-Base interactions energy: -1044.822 where: short stacking energy: -426.738 Base-Backbone interact. energy: 0.489 local terms energy: -422.512335 where: bonds (distance) C4'-P energy: -65.957 bonds (distance) P-C4' energy: -81.436 flat angles C4'-P-C4' energy: -93.533 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -124.566 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: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1428.531980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.531980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.901175 (E_RNA) where: Base-Base interactions energy: -1023.723 where: short stacking energy: -432.173 Base-Backbone interact. energy: -1.806 local terms energy: -403.372512 where: bonds (distance) C4'-P energy: -77.220 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -84.982 flat angles P-C4'-P energy: -54.326 tors. eta vs tors. theta energy: -123.404 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1385.230271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.230271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.957445 (E_RNA) where: Base-Base interactions energy: -998.598 where: short stacking energy: -395.386 Base-Backbone interact. energy: -1.837 local terms energy: -387.522864 where: bonds (distance) C4'-P energy: -69.317 bonds (distance) P-C4' energy: -75.771 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -56.940 tors. eta vs tors. theta energy: -106.740 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1347.141608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.141608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.312453 (E_RNA) where: Base-Base interactions energy: -940.517 where: short stacking energy: -386.603 Base-Backbone interact. energy: -2.414 local terms energy: -406.381701 where: bonds (distance) C4'-P energy: -71.578 bonds (distance) P-C4' energy: -87.365 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -108.134 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1307.580452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.580452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.085844 (E_RNA) where: Base-Base interactions energy: -942.303 where: short stacking energy: -374.987 Base-Backbone interact. energy: 4.820 local terms energy: -371.602895 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -86.608 flat angles P-C4'-P energy: -61.115 tors. eta vs tors. theta energy: -110.315 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1243.028073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.028073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.604591 (E_RNA) where: Base-Base interactions energy: -902.234 where: short stacking energy: -357.701 Base-Backbone interact. energy: -0.443 local terms energy: -351.927499 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -76.577 flat angles C4'-P-C4' energy: -77.658 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -96.330 Dist. restrs. and SS energy: 11.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1178.906704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.906704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.920240 (E_RNA) where: Base-Base interactions energy: -831.882 where: short stacking energy: -317.054 Base-Backbone interact. energy: -1.314 local terms energy: -348.723668 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -86.573 flat angles P-C4'-P energy: -48.259 tors. eta vs tors. theta energy: -79.019 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1188.993009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.993009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.907004 (E_RNA) where: Base-Base interactions energy: -857.678 where: short stacking energy: -335.916 Base-Backbone interact. energy: 5.388 local terms energy: -338.617305 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -66.491 flat angles C4'-P-C4' energy: -71.049 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -100.259 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1060.838538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.838538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.783967 (E_RNA) where: Base-Base interactions energy: -766.632 where: short stacking energy: -311.049 Base-Backbone interact. energy: 11.376 local terms energy: -315.528461 where: bonds (distance) C4'-P energy: -62.363 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -89.926 Dist. restrs. and SS energy: 9.945 (S_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: 276 Temperature: 0.900000 Total energy: -1485.178265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.178265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.942257 (E_RNA) where: Base-Base interactions energy: -1054.499 where: short stacking energy: -436.244 Base-Backbone interact. energy: -1.794 local terms energy: -431.649639 where: bonds (distance) C4'-P energy: -81.450 bonds (distance) P-C4' energy: -75.998 flat angles C4'-P-C4' energy: -91.407 flat angles P-C4'-P energy: -56.090 tors. eta vs tors. theta energy: -126.704 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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1483.452351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.452351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.295115 (E_RNA) where: Base-Base interactions energy: -1046.121 where: short stacking energy: -432.228 Base-Backbone interact. energy: -2.367 local terms energy: -435.806362 where: bonds (distance) C4'-P energy: -82.003 bonds (distance) P-C4' energy: -71.313 flat angles C4'-P-C4' energy: -86.532 flat angles P-C4'-P energy: -66.319 tors. eta vs tors. theta energy: -129.639 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: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1425.866656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.866656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.532210 (E_RNA) where: Base-Base interactions energy: -1019.791 where: short stacking energy: -415.242 Base-Backbone interact. energy: -1.036 local terms energy: -407.705264 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -78.035 flat angles C4'-P-C4' energy: -90.090 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -125.480 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1359.316091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.316091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.696015 (E_RNA) where: Base-Base interactions energy: -977.274 where: short stacking energy: -402.751 Base-Backbone interact. energy: 1.482 local terms energy: -386.903480 where: bonds (distance) C4'-P energy: -70.877 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -86.306 flat angles P-C4'-P energy: -55.613 tors. eta vs tors. theta energy: -112.034 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1350.719101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.719101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.401511 (E_RNA) where: Base-Base interactions energy: -963.274 where: short stacking energy: -397.282 Base-Backbone interact. energy: -0.911 local terms energy: -390.216459 where: bonds (distance) C4'-P energy: -68.492 bonds (distance) P-C4' energy: -71.083 flat angles C4'-P-C4' energy: -86.217 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -114.910 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1313.219703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.219703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.893213 (E_RNA) where: Base-Base interactions energy: -950.999 where: short stacking energy: -363.648 Base-Backbone interact. energy: 4.367 local terms energy: -367.260669 where: bonds (distance) C4'-P energy: -59.703 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -85.367 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -109.920 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1243.477364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.477364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.444103 (E_RNA) where: Base-Base interactions energy: -863.071 where: short stacking energy: -346.975 Base-Backbone interact. energy: -1.407 local terms energy: -383.965819 where: bonds (distance) C4'-P energy: -67.148 bonds (distance) P-C4' energy: -72.541 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -63.116 tors. eta vs tors. theta energy: -100.209 Dist. restrs. and SS energy: 4.967 (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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1171.438637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.438637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.967602 (E_RNA) where: Base-Base interactions energy: -840.696 where: short stacking energy: -332.505 Base-Backbone interact. energy: -2.450 local terms energy: -334.821794 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -70.349 flat angles C4'-P-C4' energy: -76.888 flat angles P-C4'-P energy: -51.184 tors. eta vs tors. theta energy: -95.214 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: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1158.028078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.028078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.077511 (E_RNA) where: Base-Base interactions energy: -830.430 where: short stacking energy: -327.152 Base-Backbone interact. energy: -1.723 local terms energy: -332.924415 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -68.564 flat angles C4'-P-C4' energy: -72.166 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -92.716 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1063.751844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.751844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.137860 (E_RNA) where: Base-Base interactions energy: -774.251 where: short stacking energy: -306.685 Base-Backbone interact. energy: 2.858 local terms energy: -307.745312 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -88.725 Dist. restrs. and SS energy: 15.386 (S_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: 277 Temperature: 0.900000 Total energy: -1485.005752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.005752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.472019 (E_RNA) where: Base-Base interactions energy: -1069.255 where: short stacking energy: -438.387 Base-Backbone interact. energy: -3.290 local terms energy: -414.926580 where: bonds (distance) C4'-P energy: -75.601 bonds (distance) P-C4' energy: -80.322 flat angles C4'-P-C4' energy: -88.306 flat angles P-C4'-P energy: -53.679 tors. eta vs tors. theta energy: -117.019 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: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1455.912259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.912259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.586392 (E_RNA) where: Base-Base interactions energy: -1029.656 where: short stacking energy: -435.656 Base-Backbone interact. energy: 0.269 local terms energy: -429.199844 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -80.591 flat angles C4'-P-C4' energy: -89.632 flat angles P-C4'-P energy: -62.282 tors. eta vs tors. theta energy: -123.679 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: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1434.036425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.036425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.348537 (E_RNA) where: Base-Base interactions energy: -1004.908 where: short stacking energy: -424.246 Base-Backbone interact. energy: 4.100 local terms energy: -434.541355 where: bonds (distance) C4'-P energy: -77.200 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -90.032 flat angles P-C4'-P energy: -70.524 tors. eta vs tors. theta energy: -126.705 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1372.931001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.931001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.926419 (E_RNA) where: Base-Base interactions energy: -970.469 where: short stacking energy: -386.634 Base-Backbone interact. energy: -1.553 local terms energy: -402.905056 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -83.011 flat angles C4'-P-C4' energy: -95.988 flat angles P-C4'-P energy: -51.596 tors. eta vs tors. theta energy: -111.272 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1319.728699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.728699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.956141 (E_RNA) where: Base-Base interactions energy: -953.304 where: short stacking energy: -398.686 Base-Backbone interact. energy: -2.064 local terms energy: -372.588366 where: bonds (distance) C4'-P energy: -69.484 bonds (distance) P-C4' energy: -71.504 flat angles C4'-P-C4' energy: -79.734 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -112.425 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1308.125270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.125270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.051175 (E_RNA) where: Base-Base interactions energy: -930.990 where: short stacking energy: -364.350 Base-Backbone interact. energy: 2.358 local terms energy: -380.419264 where: bonds (distance) C4'-P energy: -75.301 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -79.040 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -104.297 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1234.677399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.677399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.463158 (E_RNA) where: Base-Base interactions energy: -887.356 where: short stacking energy: -367.609 Base-Backbone interact. energy: -0.963 local terms energy: -351.143856 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -64.428 flat angles C4'-P-C4' energy: -62.385 flat angles P-C4'-P energy: -60.207 tors. eta vs tors. theta energy: -115.072 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1225.518418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.518418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.262109 (E_RNA) where: Base-Base interactions energy: -882.402 where: short stacking energy: -348.781 Base-Backbone interact. energy: 9.774 local terms energy: -358.633809 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -66.243 flat angles C4'-P-C4' energy: -83.596 flat angles P-C4'-P energy: -55.834 tors. eta vs tors. theta energy: -97.766 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1161.983635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.983635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.318745 (E_RNA) where: Base-Base interactions energy: -821.199 where: short stacking energy: -316.085 Base-Backbone interact. energy: -1.901 local terms energy: -345.219612 where: bonds (distance) C4'-P energy: -63.024 bonds (distance) P-C4' energy: -64.274 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -98.588 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1066.926073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.926073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.715800 (E_RNA) where: Base-Base interactions energy: -780.090 where: short stacking energy: -296.438 Base-Backbone interact. energy: 5.496 local terms energy: -305.122105 where: bonds (distance) C4'-P energy: -67.584 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -67.144 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -83.099 Dist. restrs. and SS energy: 12.790 (S_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: 278 Temperature: 0.900000 Total energy: -1479.532973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.532973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.607338 (E_RNA) where: Base-Base interactions energy: -1044.509 where: short stacking energy: -418.034 Base-Backbone interact. energy: 1.791 local terms energy: -439.888821 where: bonds (distance) C4'-P energy: -81.737 bonds (distance) P-C4' energy: -78.692 flat angles C4'-P-C4' energy: -86.594 flat angles P-C4'-P energy: -72.128 tors. eta vs tors. theta energy: -120.738 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: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1442.725221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.725221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.447528 (E_RNA) where: Base-Base interactions energy: -1014.078 where: short stacking energy: -423.076 Base-Backbone interact. energy: -1.058 local terms energy: -431.310616 where: bonds (distance) C4'-P energy: -70.192 bonds (distance) P-C4' energy: -75.961 flat angles C4'-P-C4' energy: -91.862 flat angles P-C4'-P energy: -63.777 tors. eta vs tors. theta energy: -129.519 Dist. restrs. and SS energy: 3.722 (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: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1430.883065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.883065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.933624 (E_RNA) where: Base-Base interactions energy: -1016.200 where: short stacking energy: -408.647 Base-Backbone interact. energy: 5.122 local terms energy: -420.855629 where: bonds (distance) C4'-P energy: -77.419 bonds (distance) P-C4' energy: -71.907 flat angles C4'-P-C4' energy: -93.275 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -125.598 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: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1387.454049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.454049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.899602 (E_RNA) where: Base-Base interactions energy: -981.875 where: short stacking energy: -391.046 Base-Backbone interact. energy: -1.797 local terms energy: -406.227509 where: bonds (distance) C4'-P energy: -78.799 bonds (distance) P-C4' energy: -71.165 flat angles C4'-P-C4' energy: -88.213 flat angles P-C4'-P energy: -55.495 tors. eta vs tors. theta energy: -112.555 Dist. restrs. and SS energy: 2.446 (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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1357.678407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.678407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.321512 (E_RNA) where: Base-Base interactions energy: -959.060 where: short stacking energy: -403.321 Base-Backbone interact. energy: 1.194 local terms energy: -402.455301 where: bonds (distance) C4'-P energy: -74.924 bonds (distance) P-C4' energy: -75.634 flat angles C4'-P-C4' energy: -82.741 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -123.446 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1330.977467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.977467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.049253 (E_RNA) where: Base-Base interactions energy: -960.585 where: short stacking energy: -383.936 Base-Backbone interact. energy: 3.154 local terms energy: -374.618720 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -66.974 flat angles C4'-P-C4' energy: -84.723 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -112.648 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1220.010800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.010800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.486823 (E_RNA) where: Base-Base interactions energy: -855.866 where: short stacking energy: -346.143 Base-Backbone interact. energy: 5.262 local terms energy: -377.882719 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -74.500 flat angles C4'-P-C4' energy: -78.807 flat angles P-C4'-P energy: -62.732 tors. eta vs tors. theta energy: -97.494 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1167.285531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.285531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.162389 (E_RNA) where: Base-Base interactions energy: -837.461 where: short stacking energy: -343.927 Base-Backbone interact. energy: 1.016 local terms energy: -337.717441 where: bonds (distance) C4'-P energy: -63.467 bonds (distance) P-C4' energy: -66.499 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -95.160 Dist. restrs. and SS energy: 6.877 (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: 278 Temperature: 1.300000 Total energy: -1146.926174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.926174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.610478 (E_RNA) where: Base-Base interactions energy: -847.790 where: short stacking energy: -344.595 Base-Backbone interact. energy: 3.968 local terms energy: -309.788056 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -60.744 flat angles C4'-P-C4' energy: -70.277 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -92.527 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1080.933014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.933014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.437459 (E_RNA) where: Base-Base interactions energy: -772.961 where: short stacking energy: -311.468 Base-Backbone interact. energy: 6.229 local terms energy: -328.705403 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -71.301 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -88.581 Dist. restrs. and SS energy: 14.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1481.314918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.314918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.326650 (E_RNA) where: Base-Base interactions energy: -1075.232 where: short stacking energy: -438.012 Base-Backbone interact. energy: 0.048 local terms energy: -408.142846 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -72.019 flat angles C4'-P-C4' energy: -96.525 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -118.404 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1466.699661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.699661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.887081 (E_RNA) where: Base-Base interactions energy: -1036.575 where: short stacking energy: -425.832 Base-Backbone interact. energy: 6.379 local terms energy: -438.691113 where: bonds (distance) C4'-P energy: -74.819 bonds (distance) P-C4' energy: -82.905 flat angles C4'-P-C4' energy: -85.046 flat angles P-C4'-P energy: -71.427 tors. eta vs tors. theta energy: -124.495 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1412.423719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.423719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.669444 (E_RNA) where: Base-Base interactions energy: -1002.899 where: short stacking energy: -415.825 Base-Backbone interact. energy: -1.905 local terms energy: -409.865198 where: bonds (distance) C4'-P energy: -67.394 bonds (distance) P-C4' energy: -79.557 flat angles C4'-P-C4' energy: -85.201 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: -121.837 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1359.684464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.684464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.208000 (E_RNA) where: Base-Base interactions energy: -979.142 where: short stacking energy: -384.222 Base-Backbone interact. energy: -0.143 local terms energy: -382.922907 where: bonds (distance) C4'-P energy: -71.624 bonds (distance) P-C4' energy: -71.284 flat angles C4'-P-C4' energy: -90.135 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -109.687 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1333.035238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.035238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.535310 (E_RNA) where: Base-Base interactions energy: -952.378 where: short stacking energy: -401.308 Base-Backbone interact. energy: -4.145 local terms energy: -379.012578 where: bonds (distance) C4'-P energy: -75.800 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -80.170 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -120.959 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1331.928167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.928167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.330776 (E_RNA) where: Base-Base interactions energy: -955.753 where: short stacking energy: -397.294 Base-Backbone interact. energy: 0.006 local terms energy: -377.583793 where: bonds (distance) C4'-P energy: -72.151 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -80.950 flat angles P-C4'-P energy: -53.337 tors. eta vs tors. theta energy: -111.815 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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1241.333559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.333559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.990456 (E_RNA) where: Base-Base interactions energy: -893.288 where: short stacking energy: -356.414 Base-Backbone interact. energy: 4.305 local terms energy: -359.007262 where: bonds (distance) C4'-P energy: -69.626 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -76.415 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -99.150 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1146.946365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.946365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.221726 (E_RNA) where: Base-Base interactions energy: -823.282 where: short stacking energy: -334.475 Base-Backbone interact. energy: -0.859 local terms energy: -327.081274 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -52.833 tors. eta vs tors. theta energy: -93.929 Dist. restrs. and SS energy: 4.275 (S_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: 279 Temperature: 1.300000 Total energy: -1165.933511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.933511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.924922 (E_RNA) where: Base-Base interactions energy: -854.909 where: short stacking energy: -346.990 Base-Backbone interact. energy: 2.430 local terms energy: -322.445862 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -78.628 flat angles P-C4'-P energy: -47.100 tors. eta vs tors. theta energy: -103.139 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1081.375509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.375509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.772143 (E_RNA) where: Base-Base interactions energy: -768.632 where: short stacking energy: -289.876 Base-Backbone interact. energy: 5.700 local terms energy: -327.840339 where: bonds (distance) C4'-P energy: -58.296 bonds (distance) P-C4' energy: -71.025 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -84.616 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1498.118102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.118102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.546743 (E_RNA) where: Base-Base interactions energy: -1052.966 where: short stacking energy: -434.074 Base-Backbone interact. energy: 4.109 local terms energy: -452.689482 where: bonds (distance) C4'-P energy: -81.127 bonds (distance) P-C4' energy: -80.571 flat angles C4'-P-C4' energy: -97.209 flat angles P-C4'-P energy: -62.664 tors. eta vs tors. theta energy: -131.119 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1467.769269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.769269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.885105 (E_RNA) where: Base-Base interactions energy: -1056.360 where: short stacking energy: -432.615 Base-Backbone interact. energy: -0.861 local terms energy: -412.664677 where: bonds (distance) C4'-P energy: -75.153 bonds (distance) P-C4' energy: -77.337 flat angles C4'-P-C4' energy: -91.463 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -119.821 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: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1392.742942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.742942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.964132 (E_RNA) where: Base-Base interactions energy: -1006.872 where: short stacking energy: -388.807 Base-Backbone interact. energy: 0.366 local terms energy: -388.458351 where: bonds (distance) C4'-P energy: -76.627 bonds (distance) P-C4' energy: -68.332 flat angles C4'-P-C4' energy: -77.878 flat angles P-C4'-P energy: -59.455 tors. eta vs tors. theta energy: -106.166 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: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1402.379943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.379943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.659904 (E_RNA) where: Base-Base interactions energy: -995.978 where: short stacking energy: -409.941 Base-Backbone interact. energy: 2.151 local terms energy: -409.832230 where: bonds (distance) C4'-P energy: -68.645 bonds (distance) P-C4' energy: -75.129 flat angles C4'-P-C4' energy: -84.046 flat angles P-C4'-P energy: -62.786 tors. eta vs tors. theta energy: -119.227 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1343.521522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.521522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.786244 (E_RNA) where: Base-Base interactions energy: -962.571 where: short stacking energy: -409.071 Base-Backbone interact. energy: -1.270 local terms energy: -383.944787 where: bonds (distance) C4'-P energy: -67.573 bonds (distance) P-C4' energy: -73.754 flat angles C4'-P-C4' energy: -77.764 flat angles P-C4'-P energy: -50.581 tors. eta vs tors. theta energy: -114.274 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1326.777716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.777716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.134164 (E_RNA) where: Base-Base interactions energy: -940.994 where: short stacking energy: -372.699 Base-Backbone interact. energy: -1.400 local terms energy: -386.740188 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -71.912 flat angles C4'-P-C4' energy: -86.272 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -112.906 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1236.888612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.888612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.087508 (E_RNA) where: Base-Base interactions energy: -879.458 where: short stacking energy: -340.319 Base-Backbone interact. energy: -4.411 local terms energy: -358.218352 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -78.261 flat angles P-C4'-P energy: -59.353 tors. eta vs tors. theta energy: -94.230 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1150.128779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.128779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.399448 (E_RNA) where: Base-Base interactions energy: -831.168 where: short stacking energy: -316.060 Base-Backbone interact. energy: 3.969 local terms energy: -328.200725 where: bonds (distance) C4'-P energy: -63.668 bonds (distance) P-C4' energy: -72.392 flat angles C4'-P-C4' energy: -68.224 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -78.898 Dist. restrs. and SS energy: 5.271 (S_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: 280 Temperature: 1.300000 Total energy: -1119.809758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.809758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.830706 (E_RNA) where: Base-Base interactions energy: -810.270 where: short stacking energy: -324.741 Base-Backbone interact. energy: -1.075 local terms energy: -316.485609 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -67.305 flat angles C4'-P-C4' energy: -67.832 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -89.308 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1070.007165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.007165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.373003 (E_RNA) where: Base-Base interactions energy: -774.034 where: short stacking energy: -297.438 Base-Backbone interact. energy: -3.647 local terms energy: -305.692522 where: bonds (distance) C4'-P energy: -66.755 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -79.908 Dist. restrs. and SS energy: 13.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1506.228261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.228261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.061384 (E_RNA) where: Base-Base interactions energy: -1074.485 where: short stacking energy: -444.007 Base-Backbone interact. energy: 4.644 local terms energy: -439.219998 where: bonds (distance) C4'-P energy: -81.167 bonds (distance) P-C4' energy: -79.570 flat angles C4'-P-C4' energy: -80.908 flat angles P-C4'-P energy: -68.860 tors. eta vs tors. theta energy: -128.715 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1457.150780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.150780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.546919 (E_RNA) where: Base-Base interactions energy: -1044.900 where: short stacking energy: -420.957 Base-Backbone interact. energy: -1.609 local terms energy: -415.037988 where: bonds (distance) C4'-P energy: -76.034 bonds (distance) P-C4' energy: -65.392 flat angles C4'-P-C4' energy: -88.134 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -129.839 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1401.011089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.011089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.286971 (E_RNA) where: Base-Base interactions energy: -986.753 where: short stacking energy: -405.611 Base-Backbone interact. energy: -3.155 local terms energy: -413.379061 where: bonds (distance) C4'-P energy: -67.103 bonds (distance) P-C4' energy: -72.604 flat angles C4'-P-C4' energy: -94.906 flat angles P-C4'-P energy: -67.328 tors. eta vs tors. theta energy: -111.438 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1397.169346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.169346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.303695 (E_RNA) where: Base-Base interactions energy: -996.123 where: short stacking energy: -395.705 Base-Backbone interact. energy: -1.093 local terms energy: -401.087938 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -66.722 flat angles C4'-P-C4' energy: -89.432 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -116.417 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1329.716396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.716396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.371277 (E_RNA) where: Base-Base interactions energy: -945.524 where: short stacking energy: -367.573 Base-Backbone interact. energy: -2.805 local terms energy: -383.042174 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -71.834 flat angles C4'-P-C4' energy: -77.520 flat angles P-C4'-P energy: -61.236 tors. eta vs tors. theta energy: -107.883 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1322.905184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.905184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.340377 (E_RNA) where: Base-Base interactions energy: -939.177 where: short stacking energy: -396.219 Base-Backbone interact. energy: -0.454 local terms energy: -384.709438 where: bonds (distance) C4'-P energy: -62.427 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -81.243 flat angles P-C4'-P energy: -64.867 tors. eta vs tors. theta energy: -118.157 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1247.650426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.650426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.388674 (E_RNA) where: Base-Base interactions energy: -887.496 where: short stacking energy: -358.140 Base-Backbone interact. energy: -1.970 local terms energy: -364.922674 where: bonds (distance) C4'-P energy: -58.503 bonds (distance) P-C4' energy: -63.562 flat angles C4'-P-C4' energy: -78.353 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -115.886 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1135.325943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.325943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.300650 (E_RNA) where: Base-Base interactions energy: -818.148 where: short stacking energy: -318.350 Base-Backbone interact. energy: 8.199 local terms energy: -331.352501 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -82.459 flat angles P-C4'-P energy: -66.121 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: 5.975 (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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1152.624553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.624553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.505440 (E_RNA) where: Base-Base interactions energy: -830.536 where: short stacking energy: -331.435 Base-Backbone interact. energy: 0.957 local terms energy: -327.926423 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -88.508 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: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1122.789815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.789815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.107000 (E_RNA) where: Base-Base interactions energy: -794.289 where: short stacking energy: -324.312 Base-Backbone interact. energy: 6.512 local terms energy: -346.330744 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -83.750 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -86.403 Dist. restrs. and SS energy: 11.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1496.399003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.399003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.646555 (E_RNA) where: Base-Base interactions energy: -1036.568 where: short stacking energy: -436.868 Base-Backbone interact. energy: 4.011 local terms energy: -466.089688 where: bonds (distance) C4'-P energy: -89.087 bonds (distance) P-C4' energy: -85.479 flat angles C4'-P-C4' energy: -94.488 flat angles P-C4'-P energy: -66.223 tors. eta vs tors. theta energy: -130.814 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: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1471.241907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.241907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.865265 (E_RNA) where: Base-Base interactions energy: -1044.398 where: short stacking energy: -421.278 Base-Backbone interact. energy: -1.625 local terms energy: -427.842665 where: bonds (distance) C4'-P energy: -79.436 bonds (distance) P-C4' energy: -74.088 flat angles C4'-P-C4' energy: -88.538 flat angles P-C4'-P energy: -60.797 tors. eta vs tors. theta energy: -124.984 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1428.991027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.991027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.478599 (E_RNA) where: Base-Base interactions energy: -1006.032 where: short stacking energy: -419.970 Base-Backbone interact. energy: -1.816 local terms energy: -421.630112 where: bonds (distance) C4'-P energy: -79.285 bonds (distance) P-C4' energy: -70.921 flat angles C4'-P-C4' energy: -87.069 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -129.975 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: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1383.132043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.132043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.911075 (E_RNA) where: Base-Base interactions energy: -984.767 where: short stacking energy: -403.067 Base-Backbone interact. energy: -2.104 local terms energy: -398.040343 where: bonds (distance) C4'-P energy: -68.795 bonds (distance) P-C4' energy: -79.058 flat angles C4'-P-C4' energy: -80.757 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -115.618 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1325.439414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.439414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.689564 (E_RNA) where: Base-Base interactions energy: -923.282 where: short stacking energy: -385.610 Base-Backbone interact. energy: -0.039 local terms energy: -404.368860 where: bonds (distance) C4'-P energy: -70.525 bonds (distance) P-C4' energy: -67.431 flat angles C4'-P-C4' energy: -89.942 flat angles P-C4'-P energy: -59.275 tors. eta vs tors. theta energy: -117.196 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1327.943582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.943582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.466439 (E_RNA) where: Base-Base interactions energy: -929.261 where: short stacking energy: -379.749 Base-Backbone interact. energy: -1.488 local terms energy: -398.717364 where: bonds (distance) C4'-P energy: -77.961 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -87.126 flat angles P-C4'-P energy: -65.438 tors. eta vs tors. theta energy: -104.633 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: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1243.323169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.323169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.200447 (E_RNA) where: Base-Base interactions energy: -896.803 where: short stacking energy: -364.863 Base-Backbone interact. energy: -1.315 local terms energy: -352.082214 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -64.481 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -99.912 Dist. restrs. and SS energy: 6.877 (S_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: -1134.891600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.891600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.543187 (E_RNA) where: Base-Base interactions energy: -816.236 where: short stacking energy: -309.521 Base-Backbone interact. energy: 2.228 local terms energy: -329.535656 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -68.723 flat angles P-C4'-P energy: -60.113 tors. eta vs tors. theta energy: -86.644 Dist. restrs. and SS energy: 8.652 (S_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: 282 Temperature: 1.300000 Total energy: -1117.313518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.313518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.032718 (E_RNA) where: Base-Base interactions energy: -799.732 where: short stacking energy: -333.771 Base-Backbone interact. energy: 4.661 local terms energy: -327.961345 where: bonds (distance) C4'-P energy: -59.468 bonds (distance) P-C4' energy: -74.964 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -91.394 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1033.806289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.806289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.474050 (E_RNA) where: Base-Base interactions energy: -744.847 where: short stacking energy: -292.461 Base-Backbone interact. energy: -4.300 local terms energy: -295.326936 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -72.413 Dist. restrs. and SS energy: 10.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1488.712704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.712704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.964235 (E_RNA) where: Base-Base interactions energy: -1054.656 where: short stacking energy: -433.930 Base-Backbone interact. energy: 7.947 local terms energy: -444.255001 where: bonds (distance) C4'-P energy: -76.183 bonds (distance) P-C4' energy: -81.694 flat angles C4'-P-C4' energy: -94.800 flat angles P-C4'-P energy: -66.974 tors. eta vs tors. theta energy: -124.604 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1479.763097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.763097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.469806 (E_RNA) where: Base-Base interactions energy: -1053.768 where: short stacking energy: -429.580 Base-Backbone interact. energy: -0.736 local terms energy: -428.966598 where: bonds (distance) C4'-P energy: -71.878 bonds (distance) P-C4' energy: -79.288 flat angles C4'-P-C4' energy: -84.779 flat angles P-C4'-P energy: -69.405 tors. eta vs tors. theta energy: -123.617 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1421.105648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.105648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.254689 (E_RNA) where: Base-Base interactions energy: -998.282 where: short stacking energy: -408.966 Base-Backbone interact. energy: -0.738 local terms energy: -423.233965 where: bonds (distance) C4'-P energy: -77.109 bonds (distance) P-C4' energy: -73.221 flat angles C4'-P-C4' energy: -80.805 flat angles P-C4'-P energy: -66.453 tors. eta vs tors. theta energy: -125.646 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1338.936119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.936119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.083745 (E_RNA) where: Base-Base interactions energy: -951.499 where: short stacking energy: -393.027 Base-Backbone interact. energy: 2.742 local terms energy: -393.327054 where: bonds (distance) C4'-P energy: -69.507 bonds (distance) P-C4' energy: -73.058 flat angles C4'-P-C4' energy: -81.234 flat angles P-C4'-P energy: -59.841 tors. eta vs tors. theta energy: -109.687 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: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1341.211584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.211584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.418452 (E_RNA) where: Base-Base interactions energy: -952.344 where: short stacking energy: -371.217 Base-Backbone interact. energy: -0.947 local terms energy: -390.127599 where: bonds (distance) C4'-P energy: -78.205 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -86.925 flat angles P-C4'-P energy: -62.563 tors. eta vs tors. theta energy: -100.288 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1338.354942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.354942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.999237 (E_RNA) where: Base-Base interactions energy: -951.177 where: short stacking energy: -379.353 Base-Backbone interact. energy: 2.675 local terms energy: -390.496956 where: bonds (distance) C4'-P energy: -73.497 bonds (distance) P-C4' energy: -66.858 flat angles C4'-P-C4' energy: -77.478 flat angles P-C4'-P energy: -55.049 tors. eta vs tors. theta energy: -117.614 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1239.829033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.829033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.299105 (E_RNA) where: Base-Base interactions energy: -888.439 where: short stacking energy: -354.034 Base-Backbone interact. energy: -2.196 local terms energy: -357.663840 where: bonds (distance) C4'-P energy: -70.898 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -77.221 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -101.343 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1239.366993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.366993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.236543 (E_RNA) where: Base-Base interactions energy: -888.973 where: short stacking energy: -358.949 Base-Backbone interact. energy: -2.370 local terms energy: -351.893556 where: bonds (distance) C4'-P energy: -59.344 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -83.997 flat angles P-C4'-P energy: -50.793 tors. eta vs tors. theta energy: -101.976 Dist. restrs. and SS energy: 3.870 (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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1112.345345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.345345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.975307 (E_RNA) where: Base-Base interactions energy: -823.901 where: short stacking energy: -323.071 Base-Backbone interact. energy: -0.447 local terms energy: -295.626860 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -58.521 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -87.597 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1058.336265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.336265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.444961 (E_RNA) where: Base-Base interactions energy: -768.039 where: short stacking energy: -300.259 Base-Backbone interact. energy: -1.767 local terms energy: -301.639779 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -62.574 flat angles C4'-P-C4' energy: -63.820 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -71.926 Dist. restrs. and SS energy: 13.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1481.500258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.500258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.738122 (E_RNA) where: Base-Base interactions energy: -1039.324 where: short stacking energy: -445.716 Base-Backbone interact. energy: 5.281 local terms energy: -449.695176 where: bonds (distance) C4'-P energy: -78.174 bonds (distance) P-C4' energy: -82.833 flat angles C4'-P-C4' energy: -93.366 flat angles P-C4'-P energy: -61.028 tors. eta vs tors. theta energy: -134.294 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1470.672279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.672279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.309908 (E_RNA) where: Base-Base interactions energy: -1046.977 where: short stacking energy: -425.442 Base-Backbone interact. energy: -1.911 local terms energy: -425.421386 where: bonds (distance) C4'-P energy: -66.224 bonds (distance) P-C4' energy: -81.590 flat angles C4'-P-C4' energy: -87.263 flat angles P-C4'-P energy: -67.912 tors. eta vs tors. theta energy: -122.432 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: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1427.540385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.540385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.579651 (E_RNA) where: Base-Base interactions energy: -1012.863 where: short stacking energy: -424.556 Base-Backbone interact. energy: -0.718 local terms energy: -414.997891 where: bonds (distance) C4'-P energy: -79.957 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -89.966 flat angles P-C4'-P energy: -55.580 tors. eta vs tors. theta energy: -119.193 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1362.491769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.491769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.704677 (E_RNA) where: Base-Base interactions energy: -974.869 where: short stacking energy: -409.845 Base-Backbone interact. energy: 4.428 local terms energy: -394.263641 where: bonds (distance) C4'-P energy: -76.989 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -78.860 flat angles P-C4'-P energy: -58.922 tors. eta vs tors. theta energy: -118.209 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1322.366361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.366361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.952099 (E_RNA) where: Base-Base interactions energy: -946.994 where: short stacking energy: -393.224 Base-Backbone interact. energy: 5.060 local terms energy: -382.018169 where: bonds (distance) C4'-P energy: -70.588 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -60.721 tors. eta vs tors. theta energy: -108.424 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1326.204673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.204673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.553723 (E_RNA) where: Base-Base interactions energy: -944.915 where: short stacking energy: -361.104 Base-Backbone interact. energy: 2.219 local terms energy: -386.857120 where: bonds (distance) C4'-P energy: -72.637 bonds (distance) P-C4' energy: -74.485 flat angles C4'-P-C4' energy: -80.626 flat angles P-C4'-P energy: -50.671 tors. eta vs tors. theta energy: -108.438 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: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1263.080675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.080675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.880816 (E_RNA) where: Base-Base interactions energy: -898.444 where: short stacking energy: -361.395 Base-Backbone interact. energy: 3.083 local terms energy: -371.519665 where: bonds (distance) C4'-P energy: -68.843 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -84.536 flat angles P-C4'-P energy: -57.631 tors. eta vs tors. theta energy: -110.478 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1191.419196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.419196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.946020 (E_RNA) where: Base-Base interactions energy: -854.052 where: short stacking energy: -330.157 Base-Backbone interact. energy: -0.397 local terms energy: -345.497108 where: bonds (distance) C4'-P energy: -59.637 bonds (distance) P-C4' energy: -70.365 flat angles C4'-P-C4' energy: -74.914 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -91.683 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1133.402354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.402354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.656336 (E_RNA) where: Base-Base interactions energy: -819.897 where: short stacking energy: -332.141 Base-Backbone interact. energy: 0.107 local terms energy: -326.866073 where: bonds (distance) C4'-P energy: -68.696 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -50.796 tors. eta vs tors. theta energy: -84.181 Dist. restrs. and SS energy: 13.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1107.079346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.079346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.606486 (E_RNA) where: Base-Base interactions energy: -782.646 where: short stacking energy: -306.445 Base-Backbone interact. energy: -0.997 local terms energy: -328.963517 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -77.374 flat angles P-C4'-P energy: -47.742 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1492.956046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.956046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.353254 (E_RNA) where: Base-Base interactions energy: -1050.046 where: short stacking energy: -442.267 Base-Backbone interact. energy: 4.436 local terms energy: -449.743136 where: bonds (distance) C4'-P energy: -85.553 bonds (distance) P-C4' energy: -91.761 flat angles C4'-P-C4' energy: -85.699 flat angles P-C4'-P energy: -58.005 tors. eta vs tors. theta energy: -128.726 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: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1470.437492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.437492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.995576 (E_RNA) where: Base-Base interactions energy: -1039.573 where: short stacking energy: -439.785 Base-Backbone interact. energy: 0.445 local terms energy: -434.866926 where: bonds (distance) C4'-P energy: -81.916 bonds (distance) P-C4' energy: -69.176 flat angles C4'-P-C4' energy: -87.543 flat angles P-C4'-P energy: -72.723 tors. eta vs tors. theta energy: -123.509 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: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1417.685140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.685140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.932234 (E_RNA) where: Base-Base interactions energy: -1018.919 where: short stacking energy: -421.660 Base-Backbone interact. energy: 5.306 local terms energy: -405.319206 where: bonds (distance) C4'-P energy: -71.347 bonds (distance) P-C4' energy: -72.033 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -58.496 tors. eta vs tors. theta energy: -124.643 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1386.725641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.725641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.158003 (E_RNA) where: Base-Base interactions energy: -1000.988 where: short stacking energy: -413.926 Base-Backbone interact. energy: 4.999 local terms energy: -394.168986 where: bonds (distance) C4'-P energy: -72.050 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -84.526 flat angles P-C4'-P energy: -59.035 tors. eta vs tors. theta energy: -120.498 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: 285 Temperature: 1.100000 Total energy: -1364.516377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.516377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.650991 (E_RNA) where: Base-Base interactions energy: -970.021 where: short stacking energy: -403.390 Base-Backbone interact. energy: -1.611 local terms energy: -395.018863 where: bonds (distance) C4'-P energy: -63.467 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -91.867 flat angles P-C4'-P energy: -55.376 tors. eta vs tors. theta energy: -123.796 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1286.736406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.736406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.839154 (E_RNA) where: Base-Base interactions energy: -922.559 where: short stacking energy: -374.457 Base-Backbone interact. energy: 6.752 local terms energy: -372.031925 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -72.283 flat angles C4'-P-C4' energy: -77.396 flat angles P-C4'-P energy: -55.550 tors. eta vs tors. theta energy: -109.435 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1269.201701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.201701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.899500 (E_RNA) where: Base-Base interactions energy: -906.097 where: short stacking energy: -362.375 Base-Backbone interact. energy: -2.772 local terms energy: -365.031127 where: bonds (distance) C4'-P energy: -65.045 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -70.461 flat angles P-C4'-P energy: -56.373 tors. eta vs tors. theta energy: -111.849 Dist. restrs. and SS energy: 4.698 (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: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1188.143647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.143647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.611262 (E_RNA) where: Base-Base interactions energy: -865.612 where: short stacking energy: -352.291 Base-Backbone interact. energy: -1.692 local terms energy: -327.306504 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -56.551 tors. eta vs tors. theta energy: -96.142 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1102.434579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.434579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.483206 (E_RNA) where: Base-Base interactions energy: -786.818 where: short stacking energy: -318.670 Base-Backbone interact. energy: -3.060 local terms energy: -318.605376 where: bonds (distance) C4'-P energy: -69.683 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -79.911 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -77.144 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1108.060714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.060714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.206022 (E_RNA) where: Base-Base interactions energy: -803.372 where: short stacking energy: -331.186 Base-Backbone interact. energy: -0.140 local terms energy: -311.694289 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -72.028 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -90.973 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1495.773359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.773359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.810740 (E_RNA) where: Base-Base interactions energy: -1040.106 where: short stacking energy: -420.411 Base-Backbone interact. energy: 3.960 local terms energy: -463.664751 where: bonds (distance) C4'-P energy: -81.701 bonds (distance) P-C4' energy: -89.479 flat angles C4'-P-C4' energy: -96.289 flat angles P-C4'-P energy: -72.407 tors. eta vs tors. theta energy: -123.788 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1461.946642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.946642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.071982 (E_RNA) where: Base-Base interactions energy: -1037.876 where: short stacking energy: -427.450 Base-Backbone interact. energy: -1.943 local terms energy: -426.252861 where: bonds (distance) C4'-P energy: -69.651 bonds (distance) P-C4' energy: -72.084 flat angles C4'-P-C4' energy: -94.171 flat angles P-C4'-P energy: -66.099 tors. eta vs tors. theta energy: -124.248 Dist. restrs. and SS energy: 4.125 (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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1394.848211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.848211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.719638 (E_RNA) where: Base-Base interactions energy: -981.310 where: short stacking energy: -389.883 Base-Backbone interact. energy: -2.342 local terms energy: -412.067282 where: bonds (distance) C4'-P energy: -71.032 bonds (distance) P-C4' energy: -80.466 flat angles C4'-P-C4' energy: -87.050 flat angles P-C4'-P energy: -53.819 tors. eta vs tors. theta energy: -119.700 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: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1351.552811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.552811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.411170 (E_RNA) where: Base-Base interactions energy: -962.193 where: short stacking energy: -366.461 Base-Backbone interact. energy: -1.092 local terms energy: -390.126120 where: bonds (distance) C4'-P energy: -65.234 bonds (distance) P-C4' energy: -71.641 flat angles C4'-P-C4' energy: -83.573 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -113.296 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1376.502386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.502386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.081960 (E_RNA) where: Base-Base interactions energy: -978.684 where: short stacking energy: -374.310 Base-Backbone interact. energy: 3.137 local terms energy: -401.534819 where: bonds (distance) C4'-P energy: -70.015 bonds (distance) P-C4' energy: -68.259 flat angles C4'-P-C4' energy: -93.118 flat angles P-C4'-P energy: -59.781 tors. eta vs tors. theta energy: -110.362 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1315.351372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.351372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.091760 (E_RNA) where: Base-Base interactions energy: -909.871 where: short stacking energy: -384.411 Base-Backbone interact. energy: -1.567 local terms energy: -407.653450 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -81.204 flat angles C4'-P-C4' energy: -94.291 flat angles P-C4'-P energy: -58.503 tors. eta vs tors. theta energy: -119.188 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1255.155717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.155717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.521576 (E_RNA) where: Base-Base interactions energy: -884.007 where: short stacking energy: -350.862 Base-Backbone interact. energy: -2.804 local terms energy: -371.710718 where: bonds (distance) C4'-P energy: -74.524 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -89.931 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -101.944 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1166.751087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.751087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.257640 (E_RNA) where: Base-Base interactions energy: -838.985 where: short stacking energy: -339.695 Base-Backbone interact. energy: -1.016 local terms energy: -338.256390 where: bonds (distance) C4'-P energy: -71.644 bonds (distance) P-C4' energy: -65.880 flat angles C4'-P-C4' energy: -71.330 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -102.593 Dist. restrs. and SS energy: 11.507 (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: 286 Temperature: 1.300000 Total energy: -1149.600574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.600574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.368373 (E_RNA) where: Base-Base interactions energy: -809.388 where: short stacking energy: -323.965 Base-Backbone interact. energy: 6.346 local terms energy: -353.326110 where: bonds (distance) C4'-P energy: -63.481 bonds (distance) P-C4' energy: -71.563 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -54.787 tors. eta vs tors. theta energy: -92.577 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1086.252132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.252132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.260367 (E_RNA) where: Base-Base interactions energy: -796.203 where: short stacking energy: -314.691 Base-Backbone interact. energy: -1.302 local terms energy: -295.754985 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -66.812 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1479.544277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.544277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.784233 (E_RNA) where: Base-Base interactions energy: -1057.628 where: short stacking energy: -443.099 Base-Backbone interact. energy: -0.976 local terms energy: -423.179876 where: bonds (distance) C4'-P energy: -78.685 bonds (distance) P-C4' energy: -79.222 flat angles C4'-P-C4' energy: -78.670 flat angles P-C4'-P energy: -56.213 tors. eta vs tors. theta energy: -130.390 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1463.068545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.068545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.289683 (E_RNA) where: Base-Base interactions energy: -1050.967 where: short stacking energy: -436.791 Base-Backbone interact. energy: -1.748 local terms energy: -415.575103 where: bonds (distance) C4'-P energy: -78.901 bonds (distance) P-C4' energy: -69.676 flat angles C4'-P-C4' energy: -93.147 flat angles P-C4'-P energy: -56.122 tors. eta vs tors. theta energy: -117.729 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1409.889354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.889354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.875230 (E_RNA) where: Base-Base interactions energy: -988.285 where: short stacking energy: -409.536 Base-Backbone interact. energy: -1.666 local terms energy: -420.924589 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -73.721 flat angles C4'-P-C4' energy: -94.354 flat angles P-C4'-P energy: -58.922 tors. eta vs tors. theta energy: -122.345 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1400.061634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.061634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.766648 (E_RNA) where: Base-Base interactions energy: -1006.315 where: short stacking energy: -407.847 Base-Backbone interact. energy: 3.403 local terms energy: -397.854703 where: bonds (distance) C4'-P energy: -68.081 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -79.815 flat angles P-C4'-P energy: -55.424 tors. eta vs tors. theta energy: -114.823 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1328.026455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.026455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.616719 (E_RNA) where: Base-Base interactions energy: -932.877 where: short stacking energy: -363.636 Base-Backbone interact. energy: -0.089 local terms energy: -396.650484 where: bonds (distance) C4'-P energy: -73.880 bonds (distance) P-C4' energy: -77.018 flat angles C4'-P-C4' energy: -82.864 flat angles P-C4'-P energy: -56.567 tors. eta vs tors. theta energy: -106.321 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1298.674766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.674766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.197469 (E_RNA) where: Base-Base interactions energy: -915.674 where: short stacking energy: -372.110 Base-Backbone interact. energy: 1.242 local terms energy: -386.765136 where: bonds (distance) C4'-P energy: -68.072 bonds (distance) P-C4' energy: -72.787 flat angles C4'-P-C4' energy: -83.519 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -112.746 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1257.416386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.416386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.457477 (E_RNA) where: Base-Base interactions energy: -906.739 where: short stacking energy: -364.481 Base-Backbone interact. energy: -5.061 local terms energy: -353.657416 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -66.944 flat angles C4'-P-C4' energy: -78.105 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -100.095 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1170.472503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.472503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.080132 (E_RNA) where: Base-Base interactions energy: -818.608 where: short stacking energy: -320.376 Base-Backbone interact. energy: -2.802 local terms energy: -354.669828 where: bonds (distance) C4'-P energy: -60.291 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -85.559 flat angles P-C4'-P energy: -49.959 tors. eta vs tors. theta energy: -92.058 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1137.768952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.768952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.563103 (E_RNA) where: Base-Base interactions energy: -847.631 where: short stacking energy: -331.148 Base-Backbone interact. energy: 0.165 local terms energy: -297.097584 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -68.893 flat angles P-C4'-P energy: -50.085 tors. eta vs tors. theta energy: -83.635 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1052.680937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.680937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.074608 (E_RNA) where: Base-Base interactions energy: -736.130 where: short stacking energy: -276.749 Base-Backbone interact. energy: -3.377 local terms energy: -321.567356 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -71.491 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1498.806977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.806977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.203020 (E_RNA) where: Base-Base interactions energy: -1062.467 where: short stacking energy: -424.201 Base-Backbone interact. energy: -0.781 local terms energy: -438.954485 where: bonds (distance) C4'-P energy: -80.285 bonds (distance) P-C4' energy: -81.847 flat angles C4'-P-C4' energy: -96.149 flat angles P-C4'-P energy: -61.941 tors. eta vs tors. theta energy: -118.732 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1484.504829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.504829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.870268 (E_RNA) where: Base-Base interactions energy: -1037.403 where: short stacking energy: -416.247 Base-Backbone interact. energy: -1.675 local terms energy: -447.791914 where: bonds (distance) C4'-P energy: -77.385 bonds (distance) P-C4' energy: -86.649 flat angles C4'-P-C4' energy: -97.342 flat angles P-C4'-P energy: -59.781 tors. eta vs tors. theta energy: -126.635 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1425.726647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.726647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.912762 (E_RNA) where: Base-Base interactions energy: -1008.598 where: short stacking energy: -410.041 Base-Backbone interact. energy: -0.763 local terms energy: -417.551898 where: bonds (distance) C4'-P energy: -72.854 bonds (distance) P-C4' energy: -70.617 flat angles C4'-P-C4' energy: -91.840 flat angles P-C4'-P energy: -61.761 tors. eta vs tors. theta energy: -120.480 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1377.134819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.134819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.071278 (E_RNA) where: Base-Base interactions energy: -998.873 where: short stacking energy: -408.772 Base-Backbone interact. energy: -3.205 local terms energy: -375.993122 where: bonds (distance) C4'-P energy: -64.409 bonds (distance) P-C4' energy: -67.636 flat angles C4'-P-C4' energy: -79.377 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -115.724 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1306.026688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.026688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.712269 (E_RNA) where: Base-Base interactions energy: -934.469 where: short stacking energy: -369.809 Base-Backbone interact. energy: -2.205 local terms energy: -375.037686 where: bonds (distance) C4'-P energy: -64.629 bonds (distance) P-C4' energy: -77.774 flat angles C4'-P-C4' energy: -76.242 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -99.615 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: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1271.607187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.607187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.266643 (E_RNA) where: Base-Base interactions energy: -894.122 where: short stacking energy: -359.909 Base-Backbone interact. energy: 4.428 local terms energy: -383.572989 where: bonds (distance) C4'-P energy: -77.583 bonds (distance) P-C4' energy: -71.077 flat angles C4'-P-C4' energy: -83.146 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -104.232 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1200.391244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.391244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.205714 (E_RNA) where: Base-Base interactions energy: -861.069 where: short stacking energy: -331.225 Base-Backbone interact. energy: 3.688 local terms energy: -347.825415 where: bonds (distance) C4'-P energy: -72.695 bonds (distance) P-C4' energy: -68.365 flat angles C4'-P-C4' energy: -73.746 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -94.101 Dist. restrs. and SS energy: 4.814 (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: 288 Temperature: 1.250000 Total energy: -1173.962606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.962606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.132084 (E_RNA) where: Base-Base interactions energy: -813.628 where: short stacking energy: -329.429 Base-Backbone interact. energy: -3.618 local terms energy: -361.885872 where: bonds (distance) C4'-P energy: -68.502 bonds (distance) P-C4' energy: -67.586 flat angles C4'-P-C4' energy: -79.814 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -99.327 Dist. restrs. and SS energy: 5.169 (S_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: -1139.935740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.935740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.342278 (E_RNA) where: Base-Base interactions energy: -816.593 where: short stacking energy: -309.360 Base-Backbone interact. energy: -2.141 local terms energy: -326.607806 where: bonds (distance) C4'-P energy: -67.763 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -87.520 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1127.202847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.202847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.078130 (E_RNA) where: Base-Base interactions energy: -807.514 where: short stacking energy: -320.356 Base-Backbone interact. energy: -1.697 local terms energy: -326.867435 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -66.665 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -93.345 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: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1490.273572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.273572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.260784 (E_RNA) where: Base-Base interactions energy: -1063.006 where: short stacking energy: -434.822 Base-Backbone interact. energy: -1.995 local terms energy: -429.259340 where: bonds (distance) C4'-P energy: -73.776 bonds (distance) P-C4' energy: -71.540 flat angles C4'-P-C4' energy: -93.732 flat angles P-C4'-P energy: -62.089 tors. eta vs tors. theta energy: -128.122 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: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1456.389920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.389920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.433251 (E_RNA) where: Base-Base interactions energy: -1034.180 where: short stacking energy: -419.994 Base-Backbone interact. energy: -0.646 local terms energy: -423.607427 where: bonds (distance) C4'-P energy: -68.177 bonds (distance) P-C4' energy: -79.069 flat angles C4'-P-C4' energy: -91.770 flat angles P-C4'-P energy: -59.477 tors. eta vs tors. theta energy: -125.114 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1417.562933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.562933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.452136 (E_RNA) where: Base-Base interactions energy: -1024.420 where: short stacking energy: -403.154 Base-Backbone interact. energy: -0.786 local terms energy: -393.245877 where: bonds (distance) C4'-P energy: -58.441 bonds (distance) P-C4' energy: -71.723 flat angles C4'-P-C4' energy: -84.435 flat angles P-C4'-P energy: -60.413 tors. eta vs tors. theta energy: -118.234 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1354.957562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.957562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.967563 (E_RNA) where: Base-Base interactions energy: -957.002 where: short stacking energy: -378.076 Base-Backbone interact. energy: 2.394 local terms energy: -401.360209 where: bonds (distance) C4'-P energy: -73.421 bonds (distance) P-C4' energy: -75.202 flat angles C4'-P-C4' energy: -89.302 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -114.058 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: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1347.303917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.303917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.238785 (E_RNA) where: Base-Base interactions energy: -962.802 where: short stacking energy: -378.174 Base-Backbone interact. energy: -1.294 local terms energy: -387.143163 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -81.627 flat angles P-C4'-P energy: -56.723 tors. eta vs tors. theta energy: -109.006 Dist. restrs. and SS energy: 3.935 (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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1254.101748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.101748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.781330 (E_RNA) where: Base-Base interactions energy: -888.020 where: short stacking energy: -357.796 Base-Backbone interact. energy: -2.861 local terms energy: -366.901137 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -73.690 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -54.622 tors. eta vs tors. theta energy: -97.975 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: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1246.374139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.374139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.893369 (E_RNA) where: Base-Base interactions energy: -875.939 where: short stacking energy: -353.607 Base-Backbone interact. energy: -1.957 local terms energy: -373.996635 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -78.361 flat angles C4'-P-C4' energy: -78.475 flat angles P-C4'-P energy: -52.040 tors. eta vs tors. theta energy: -104.845 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1161.848847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.848847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.332838 (E_RNA) where: Base-Base interactions energy: -816.343 where: short stacking energy: -345.778 Base-Backbone interact. energy: 3.884 local terms energy: -359.873741 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -77.224 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -50.895 tors. eta vs tors. theta energy: -94.809 Dist. restrs. and SS energy: 10.484 (S_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: -1145.745019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.745019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.466794 (E_RNA) where: Base-Base interactions energy: -825.697 where: short stacking energy: -315.520 Base-Backbone interact. energy: -1.823 local terms energy: -321.945900 where: bonds (distance) C4'-P energy: -64.865 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -72.300 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -83.948 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1059.787247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.787247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.704677 (E_RNA) where: Base-Base interactions energy: -756.731 where: short stacking energy: -288.796 Base-Backbone interact. energy: 6.310 local terms energy: -320.284128 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -69.227 flat angles C4'-P-C4' energy: -71.725 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -82.859 Dist. restrs. and SS energy: 10.917 (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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1498.220124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.220124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.996602 (E_RNA) where: Base-Base interactions energy: -1050.348 where: short stacking energy: -434.893 Base-Backbone interact. energy: -3.395 local terms energy: -446.254343 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -87.960 flat angles C4'-P-C4' energy: -88.955 flat angles P-C4'-P energy: -62.597 tors. eta vs tors. theta energy: -134.584 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1481.635004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.635004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.523951 (E_RNA) where: Base-Base interactions energy: -1061.549 where: short stacking energy: -433.884 Base-Backbone interact. energy: 2.276 local terms energy: -427.250815 where: bonds (distance) C4'-P energy: -79.776 bonds (distance) P-C4' energy: -76.971 flat angles C4'-P-C4' energy: -85.809 flat angles P-C4'-P energy: -57.849 tors. eta vs tors. theta energy: -126.845 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1408.552061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.552061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.783771 (E_RNA) where: Base-Base interactions energy: -1013.371 where: short stacking energy: -401.634 Base-Backbone interact. energy: 10.081 local terms energy: -406.493950 where: bonds (distance) C4'-P energy: -70.790 bonds (distance) P-C4' energy: -70.135 flat angles C4'-P-C4' energy: -87.486 flat angles P-C4'-P energy: -62.452 tors. eta vs tors. theta energy: -115.632 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1371.448245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.448245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.229970 (E_RNA) where: Base-Base interactions energy: -972.711 where: short stacking energy: -401.602 Base-Backbone interact. energy: -1.589 local terms energy: -397.929384 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -79.998 flat angles C4'-P-C4' energy: -91.236 flat angles P-C4'-P energy: -54.517 tors. eta vs tors. theta energy: -112.433 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: 290 Temperature: 1.100000 Total energy: -1341.384457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.384457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.665221 (E_RNA) where: Base-Base interactions energy: -959.038 where: short stacking energy: -399.578 Base-Backbone interact. energy: -1.314 local terms energy: -384.312923 where: bonds (distance) C4'-P energy: -70.449 bonds (distance) P-C4' energy: -69.793 flat angles C4'-P-C4' energy: -76.675 flat angles P-C4'-P energy: -51.471 tors. eta vs tors. theta energy: -115.925 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1318.178984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.178984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.567706 (E_RNA) where: Base-Base interactions energy: -955.649 where: short stacking energy: -390.167 Base-Backbone interact. energy: -0.598 local terms energy: -366.320477 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -66.199 flat angles C4'-P-C4' energy: -79.568 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -110.685 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1270.281347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.281347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.808460 (E_RNA) where: Base-Base interactions energy: -926.054 where: short stacking energy: -383.802 Base-Backbone interact. energy: 1.683 local terms energy: -349.437997 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -108.902 Dist. restrs. and SS energy: 3.527 (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: 290 Temperature: 1.250000 Total energy: -1163.804571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.804571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.438036 (E_RNA) where: Base-Base interactions energy: -843.921 where: short stacking energy: -321.278 Base-Backbone interact. energy: 1.438 local terms energy: -330.955001 where: bonds (distance) C4'-P energy: -67.320 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -70.986 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -91.389 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1121.262340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.262340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.338161 (E_RNA) where: Base-Base interactions energy: -799.958 where: short stacking energy: -315.820 Base-Backbone interact. energy: 5.522 local terms energy: -330.902106 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -63.129 flat angles C4'-P-C4' energy: -69.012 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -87.252 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1121.026957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.026957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.817850 (E_RNA) where: Base-Base interactions energy: -794.107 where: short stacking energy: -317.227 Base-Backbone interact. energy: -2.076 local terms energy: -336.635368 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -71.173 flat angles C4'-P-C4' energy: -76.579 flat angles P-C4'-P energy: -49.461 tors. eta vs tors. theta energy: -88.240 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1490.202016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.202016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.446923 (E_RNA) where: Base-Base interactions energy: -1053.974 where: short stacking energy: -432.653 Base-Backbone interact. energy: -0.665 local terms energy: -436.808075 where: bonds (distance) C4'-P energy: -71.223 bonds (distance) P-C4' energy: -73.671 flat angles C4'-P-C4' energy: -93.183 flat angles P-C4'-P energy: -66.581 tors. eta vs tors. theta energy: -132.149 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1450.533980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.533980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.172187 (E_RNA) where: Base-Base interactions energy: -1025.685 where: short stacking energy: -426.838 Base-Backbone interact. energy: -0.266 local terms energy: -429.220508 where: bonds (distance) C4'-P energy: -76.554 bonds (distance) P-C4' energy: -80.109 flat angles C4'-P-C4' energy: -88.185 flat angles P-C4'-P energy: -60.433 tors. eta vs tors. theta energy: -123.939 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1404.116173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.116173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.583865 (E_RNA) where: Base-Base interactions energy: -999.470 where: short stacking energy: -395.784 Base-Backbone interact. energy: -1.602 local terms energy: -403.512473 where: bonds (distance) C4'-P energy: -79.013 bonds (distance) P-C4' energy: -73.790 flat angles C4'-P-C4' energy: -81.379 flat angles P-C4'-P energy: -57.351 tors. eta vs tors. theta energy: -111.980 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: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1375.614579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.614579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.317627 (E_RNA) where: Base-Base interactions energy: -982.986 where: short stacking energy: -406.914 Base-Backbone interact. energy: 3.992 local terms energy: -398.324079 where: bonds (distance) C4'-P energy: -75.742 bonds (distance) P-C4' energy: -72.847 flat angles C4'-P-C4' energy: -82.133 flat angles P-C4'-P energy: -57.458 tors. eta vs tors. theta energy: -110.145 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1341.865393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.865393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.495403 (E_RNA) where: Base-Base interactions energy: -976.907 where: short stacking energy: -396.428 Base-Backbone interact. energy: 5.335 local terms energy: -371.923474 where: bonds (distance) C4'-P energy: -72.414 bonds (distance) P-C4' energy: -64.613 flat angles C4'-P-C4' energy: -84.289 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -108.569 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1323.371137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.371137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.428571 (E_RNA) where: Base-Base interactions energy: -936.608 where: short stacking energy: -380.337 Base-Backbone interact. energy: -3.130 local terms energy: -387.690453 where: bonds (distance) C4'-P energy: -66.461 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -80.014 flat angles P-C4'-P energy: -59.997 tors. eta vs tors. theta energy: -112.851 Dist. restrs. and SS energy: 4.057 (S_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: 291 Temperature: 1.200000 Total energy: -1255.964876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.964876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.392414 (E_RNA) where: Base-Base interactions energy: -916.706 where: short stacking energy: -358.808 Base-Backbone interact. energy: 6.916 local terms energy: -349.601971 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -70.386 flat angles C4'-P-C4' energy: -75.777 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -102.075 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: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1204.080149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.080149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.472243 (E_RNA) where: Base-Base interactions energy: -876.551 where: short stacking energy: -348.153 Base-Backbone interact. energy: -2.773 local terms energy: -342.147895 where: bonds (distance) C4'-P energy: -57.073 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -79.210 flat angles P-C4'-P energy: -45.677 tors. eta vs tors. theta energy: -104.654 Dist. restrs. and SS energy: 17.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1159.307782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.307782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.505885 (E_RNA) where: Base-Base interactions energy: -811.623 where: short stacking energy: -324.812 Base-Backbone interact. energy: -1.415 local terms energy: -353.467204 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -78.402 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -99.310 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1124.182968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.182968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.738425 (E_RNA) where: Base-Base interactions energy: -826.758 where: short stacking energy: -315.921 Base-Backbone interact. energy: 1.595 local terms energy: -306.575541 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -72.170 flat angles C4'-P-C4' energy: -71.515 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -83.935 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1487.991553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.991553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.511348 (E_RNA) where: Base-Base interactions energy: -1055.158 where: short stacking energy: -457.700 Base-Backbone interact. energy: 2.684 local terms energy: -439.038029 where: bonds (distance) C4'-P energy: -71.575 bonds (distance) P-C4' energy: -82.735 flat angles C4'-P-C4' energy: -93.126 flat angles P-C4'-P energy: -63.645 tors. eta vs tors. theta energy: -127.958 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1432.162341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.162341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.934309 (E_RNA) where: Base-Base interactions energy: -1020.866 where: short stacking energy: -425.810 Base-Backbone interact. energy: -1.346 local terms energy: -413.722056 where: bonds (distance) C4'-P energy: -74.119 bonds (distance) P-C4' energy: -74.703 flat angles C4'-P-C4' energy: -94.046 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -122.570 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1411.003643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.003643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.712152 (E_RNA) where: Base-Base interactions energy: -1008.985 where: short stacking energy: -407.467 Base-Backbone interact. energy: -1.255 local terms energy: -401.472560 where: bonds (distance) C4'-P energy: -73.155 bonds (distance) P-C4' energy: -69.254 flat angles C4'-P-C4' energy: -83.565 flat angles P-C4'-P energy: -57.910 tors. eta vs tors. theta energy: -117.588 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1382.919178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.919178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.403723 (E_RNA) where: Base-Base interactions energy: -992.949 where: short stacking energy: -413.063 Base-Backbone interact. energy: -0.278 local terms energy: -392.176773 where: bonds (distance) C4'-P energy: -61.730 bonds (distance) P-C4' energy: -70.479 flat angles C4'-P-C4' energy: -92.542 flat angles P-C4'-P energy: -55.115 tors. eta vs tors. theta energy: -112.311 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1344.784639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.784639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.415784 (E_RNA) where: Base-Base interactions energy: -961.778 where: short stacking energy: -394.979 Base-Backbone interact. energy: -0.774 local terms energy: -385.863353 where: bonds (distance) C4'-P energy: -61.094 bonds (distance) P-C4' energy: -70.469 flat angles C4'-P-C4' energy: -88.295 flat angles P-C4'-P energy: -57.475 tors. eta vs tors. theta energy: -108.531 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1306.766901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.766901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.284062 (E_RNA) where: Base-Base interactions energy: -898.130 where: short stacking energy: -362.816 Base-Backbone interact. energy: -2.069 local terms energy: -409.084493 where: bonds (distance) C4'-P energy: -78.141 bonds (distance) P-C4' energy: -79.815 flat angles C4'-P-C4' energy: -80.576 flat angles P-C4'-P energy: -64.070 tors. eta vs tors. theta energy: -106.483 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: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1255.384988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.384988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.282143 (E_RNA) where: Base-Base interactions energy: -881.716 where: short stacking energy: -366.360 Base-Backbone interact. energy: -2.952 local terms energy: -373.614867 where: bonds (distance) C4'-P energy: -64.625 bonds (distance) P-C4' energy: -64.097 flat angles C4'-P-C4' energy: -81.810 flat angles P-C4'-P energy: -51.513 tors. eta vs tors. theta energy: -111.571 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1156.685179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.685179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.437150 (E_RNA) where: Base-Base interactions energy: -827.401 where: short stacking energy: -323.749 Base-Backbone interact. energy: 5.193 local terms energy: -342.229948 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -85.314 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -84.750 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1116.990604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.990604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.632088 (E_RNA) where: Base-Base interactions energy: -822.631 where: short stacking energy: -336.914 Base-Backbone interact. energy: -1.146 local terms energy: -306.855182 where: bonds (distance) C4'-P energy: -60.192 bonds (distance) P-C4' energy: -72.483 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -90.492 Dist. restrs. and SS energy: 13.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1104.817996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.817996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.056392 (E_RNA) where: Base-Base interactions energy: -796.395 where: short stacking energy: -308.568 Base-Backbone interact. energy: -2.731 local terms energy: -313.930196 where: bonds (distance) C4'-P energy: -68.896 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -80.901 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1485.800412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.800412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.897205 (E_RNA) where: Base-Base interactions energy: -1044.454 where: short stacking energy: -442.535 Base-Backbone interact. energy: -0.668 local terms energy: -442.775456 where: bonds (distance) C4'-P energy: -74.147 bonds (distance) P-C4' energy: -72.328 flat angles C4'-P-C4' energy: -96.266 flat angles P-C4'-P energy: -64.928 tors. eta vs tors. theta energy: -135.107 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1448.023401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.023401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.104583 (E_RNA) where: Base-Base interactions energy: -1006.834 where: short stacking energy: -413.226 Base-Backbone interact. energy: -3.165 local terms energy: -439.106105 where: bonds (distance) C4'-P energy: -86.521 bonds (distance) P-C4' energy: -73.194 flat angles C4'-P-C4' energy: -95.903 flat angles P-C4'-P energy: -61.149 tors. eta vs tors. theta energy: -122.339 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1443.505352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.505352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.298070 (E_RNA) where: Base-Base interactions energy: -1030.756 where: short stacking energy: -414.355 Base-Backbone interact. energy: 1.636 local terms energy: -417.177666 where: bonds (distance) C4'-P energy: -71.023 bonds (distance) P-C4' energy: -86.542 flat angles C4'-P-C4' energy: -85.571 flat angles P-C4'-P energy: -54.412 tors. eta vs tors. theta energy: -119.629 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1386.351411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.351411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.470754 (E_RNA) where: Base-Base interactions energy: -993.003 where: short stacking energy: -415.978 Base-Backbone interact. energy: 6.293 local terms energy: -403.760473 where: bonds (distance) C4'-P energy: -72.567 bonds (distance) P-C4' energy: -69.895 flat angles C4'-P-C4' energy: -89.730 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -119.530 Dist. restrs. and SS energy: 4.119 (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: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1315.716085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.716085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.784653 (E_RNA) where: Base-Base interactions energy: -946.090 where: short stacking energy: -393.075 Base-Backbone interact. energy: -1.370 local terms energy: -371.325265 where: bonds (distance) C4'-P energy: -66.296 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -85.863 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -113.280 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1332.548662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.548662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.767888 (E_RNA) where: Base-Base interactions energy: -951.033 where: short stacking energy: -402.220 Base-Backbone interact. energy: -2.152 local terms energy: -383.583438 where: bonds (distance) C4'-P energy: -72.940 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -89.951 flat angles P-C4'-P energy: -46.704 tors. eta vs tors. theta energy: -111.063 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1274.259627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.259627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.289836 (E_RNA) where: Base-Base interactions energy: -914.181 where: short stacking energy: -373.004 Base-Backbone interact. energy: -3.825 local terms energy: -359.284511 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -72.900 flat angles C4'-P-C4' energy: -79.179 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -97.977 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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1166.811883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.811883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.099949 (E_RNA) where: Base-Base interactions energy: -838.982 where: short stacking energy: -338.368 Base-Backbone interact. energy: -0.524 local terms energy: -332.593319 where: bonds (distance) C4'-P energy: -60.137 bonds (distance) P-C4' energy: -73.628 flat angles C4'-P-C4' energy: -69.860 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -90.053 Dist. restrs. and SS energy: 5.288 (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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1132.665012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.665012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.881054 (E_RNA) where: Base-Base interactions energy: -824.858 where: short stacking energy: -328.656 Base-Backbone interact. energy: 0.649 local terms energy: -315.672615 where: bonds (distance) C4'-P energy: -59.308 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -103.837 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1116.746893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.746893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.349439 (E_RNA) where: Base-Base interactions energy: -802.701 where: short stacking energy: -334.782 Base-Backbone interact. energy: -1.718 local terms energy: -318.930496 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -54.845 tors. eta vs tors. theta energy: -85.159 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1483.144040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.144040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.841935 (E_RNA) where: Base-Base interactions energy: -1038.075 where: short stacking energy: -431.402 Base-Backbone interact. energy: 2.811 local terms energy: -450.578860 where: bonds (distance) C4'-P energy: -83.937 bonds (distance) P-C4' energy: -83.835 flat angles C4'-P-C4' energy: -89.679 flat angles P-C4'-P energy: -64.108 tors. eta vs tors. theta energy: -129.020 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: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1428.539237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.539237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.801165 (E_RNA) where: Base-Base interactions energy: -999.506 where: short stacking energy: -397.700 Base-Backbone interact. energy: -2.473 local terms energy: -427.821655 where: bonds (distance) C4'-P energy: -71.463 bonds (distance) P-C4' energy: -87.500 flat angles C4'-P-C4' energy: -91.676 flat angles P-C4'-P energy: -63.254 tors. eta vs tors. theta energy: -113.930 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1423.919271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.919271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.896957 (E_RNA) where: Base-Base interactions energy: -1000.298 where: short stacking energy: -397.682 Base-Backbone interact. energy: -2.981 local terms energy: -422.618598 where: bonds (distance) C4'-P energy: -78.305 bonds (distance) P-C4' energy: -72.856 flat angles C4'-P-C4' energy: -85.394 flat angles P-C4'-P energy: -63.154 tors. eta vs tors. theta energy: -122.909 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: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1405.858153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.858153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.125019 (E_RNA) where: Base-Base interactions energy: -1007.158 where: short stacking energy: -411.040 Base-Backbone interact. energy: -0.831 local terms energy: -401.136416 where: bonds (distance) C4'-P energy: -60.997 bonds (distance) P-C4' energy: -72.259 flat angles C4'-P-C4' energy: -88.266 flat angles P-C4'-P energy: -56.093 tors. eta vs tors. theta energy: -123.522 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1363.021326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.021326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.256552 (E_RNA) where: Base-Base interactions energy: -974.010 where: short stacking energy: -400.304 Base-Backbone interact. energy: -0.948 local terms energy: -390.298618 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -70.750 flat angles C4'-P-C4' energy: -83.633 flat angles P-C4'-P energy: -53.276 tors. eta vs tors. theta energy: -113.517 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1296.479989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.479989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.262054 (E_RNA) where: Base-Base interactions energy: -926.347 where: short stacking energy: -362.704 Base-Backbone interact. energy: 0.220 local terms energy: -375.134858 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -79.057 flat angles P-C4'-P energy: -56.258 tors. eta vs tors. theta energy: -100.502 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1284.783003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.783003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.050162 (E_RNA) where: Base-Base interactions energy: -915.071 where: short stacking energy: -357.876 Base-Backbone interact. energy: -0.138 local terms energy: -371.840991 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -76.810 flat angles C4'-P-C4' energy: -77.130 flat angles P-C4'-P energy: -55.646 tors. eta vs tors. theta energy: -105.825 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1141.090117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.090117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.775936 (E_RNA) where: Base-Base interactions energy: -797.163 where: short stacking energy: -317.242 Base-Backbone interact. energy: 3.245 local terms energy: -351.857707 where: bonds (distance) C4'-P energy: -73.967 bonds (distance) P-C4' energy: -71.884 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -84.512 Dist. restrs. and SS energy: 4.686 (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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1129.754571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.754571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.749609 (E_RNA) where: Base-Base interactions energy: -806.703 where: short stacking energy: -323.245 Base-Backbone interact. energy: -2.210 local terms energy: -325.837105 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -93.018 Dist. restrs. and SS energy: 4.995 (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: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1105.158072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.158072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.080551 (E_RNA) where: Base-Base interactions energy: -806.001 where: short stacking energy: -314.464 Base-Backbone interact. energy: 0.271 local terms energy: -302.350443 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -88.817 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1489.110747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.110747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.048501 (E_RNA) where: Base-Base interactions energy: -1038.972 where: short stacking energy: -432.815 Base-Backbone interact. energy: -1.908 local terms energy: -451.167900 where: bonds (distance) C4'-P energy: -72.063 bonds (distance) P-C4' energy: -83.040 flat angles C4'-P-C4' energy: -99.238 flat angles P-C4'-P energy: -70.469 tors. eta vs tors. theta energy: -126.358 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: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1476.644015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.644015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.379029 (E_RNA) where: Base-Base interactions energy: -1051.917 where: short stacking energy: -442.491 Base-Backbone interact. energy: -1.937 local terms energy: -425.524446 where: bonds (distance) C4'-P energy: -75.831 bonds (distance) P-C4' energy: -77.300 flat angles C4'-P-C4' energy: -85.858 flat angles P-C4'-P energy: -62.396 tors. eta vs tors. theta energy: -124.140 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1412.589690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.589690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.323719 (E_RNA) where: Base-Base interactions energy: -1008.129 where: short stacking energy: -403.078 Base-Backbone interact. energy: 1.477 local terms energy: -406.671389 where: bonds (distance) C4'-P energy: -78.351 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -80.047 flat angles P-C4'-P energy: -66.163 tors. eta vs tors. theta energy: -112.179 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1382.975072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.975072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.947752 (E_RNA) where: Base-Base interactions energy: -973.918 where: short stacking energy: -388.056 Base-Backbone interact. energy: -2.001 local terms energy: -410.029296 where: bonds (distance) C4'-P energy: -75.355 bonds (distance) P-C4' energy: -77.545 flat angles C4'-P-C4' energy: -86.092 flat angles P-C4'-P energy: -52.952 tors. eta vs tors. theta energy: -118.084 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1335.153397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.153397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.133570 (E_RNA) where: Base-Base interactions energy: -967.128 where: short stacking energy: -380.951 Base-Backbone interact. energy: -0.327 local terms energy: -373.678810 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -76.268 flat angles C4'-P-C4' energy: -80.646 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -108.178 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1289.269427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.269427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.586706 (E_RNA) where: Base-Base interactions energy: -896.724 where: short stacking energy: -367.516 Base-Backbone interact. energy: -0.919 local terms energy: -395.943685 where: bonds (distance) C4'-P energy: -76.036 bonds (distance) P-C4' energy: -74.969 flat angles C4'-P-C4' energy: -77.664 flat angles P-C4'-P energy: -61.651 tors. eta vs tors. theta energy: -105.625 Dist. restrs. and SS energy: 4.317 (S_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: 295 Temperature: 1.200000 Total energy: -1245.198607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.198607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.807346 (E_RNA) where: Base-Base interactions energy: -880.917 where: short stacking energy: -342.647 Base-Backbone interact. energy: 4.085 local terms energy: -374.976254 where: bonds (distance) C4'-P energy: -63.429 bonds (distance) P-C4' energy: -78.023 flat angles C4'-P-C4' energy: -76.837 flat angles P-C4'-P energy: -60.846 tors. eta vs tors. theta energy: -95.842 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1163.388507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.388507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.098467 (E_RNA) where: Base-Base interactions energy: -844.918 where: short stacking energy: -349.249 Base-Backbone interact. energy: 0.372 local terms energy: -329.552385 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -81.502 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -92.896 Dist. restrs. and SS energy: 10.710 (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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1144.098519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.098519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.626309 (E_RNA) where: Base-Base interactions energy: -818.054 where: short stacking energy: -313.669 Base-Backbone interact. energy: -0.507 local terms energy: -334.065995 where: bonds (distance) C4'-P energy: -65.859 bonds (distance) P-C4' energy: -64.350 flat angles C4'-P-C4' energy: -67.918 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -94.204 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1112.712221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.712221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.229304 (E_RNA) where: Base-Base interactions energy: -785.499 where: short stacking energy: -315.688 Base-Backbone interact. energy: -3.806 local terms energy: -332.924832 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -70.242 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -95.450 Dist. restrs. and SS energy: 9.517 (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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1484.217866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.217866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.896387 (E_RNA) where: Base-Base interactions energy: -1044.221 where: short stacking energy: -451.530 Base-Backbone interact. energy: -0.594 local terms energy: -442.081047 where: bonds (distance) C4'-P energy: -74.337 bonds (distance) P-C4' energy: -80.297 flat angles C4'-P-C4' energy: -89.075 flat angles P-C4'-P energy: -66.417 tors. eta vs tors. theta energy: -131.955 Dist. restrs. and SS energy: 2.679 (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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1457.616371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.616371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.282969 (E_RNA) where: Base-Base interactions energy: -1037.801 where: short stacking energy: -428.955 Base-Backbone interact. energy: 2.909 local terms energy: -425.391100 where: bonds (distance) C4'-P energy: -77.573 bonds (distance) P-C4' energy: -79.794 flat angles C4'-P-C4' energy: -83.233 flat angles P-C4'-P energy: -59.294 tors. eta vs tors. theta energy: -125.497 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: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1395.441906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.441906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.169622 (E_RNA) where: Base-Base interactions energy: -991.546 where: short stacking energy: -397.566 Base-Backbone interact. energy: 0.205 local terms energy: -404.829042 where: bonds (distance) C4'-P energy: -73.157 bonds (distance) P-C4' energy: -81.233 flat angles C4'-P-C4' energy: -82.664 flat angles P-C4'-P energy: -59.972 tors. eta vs tors. theta energy: -107.803 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1364.615403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.615403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.555658 (E_RNA) where: Base-Base interactions energy: -971.782 where: short stacking energy: -396.778 Base-Backbone interact. energy: -0.687 local terms energy: -395.086515 where: bonds (distance) C4'-P energy: -68.441 bonds (distance) P-C4' energy: -77.796 flat angles C4'-P-C4' energy: -85.378 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -115.170 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1354.942251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.942251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.258023 (E_RNA) where: Base-Base interactions energy: -975.327 where: short stacking energy: -399.986 Base-Backbone interact. energy: -1.428 local terms energy: -381.502871 where: bonds (distance) C4'-P energy: -74.073 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -72.948 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -116.156 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1277.716748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.716748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.081015 (E_RNA) where: Base-Base interactions energy: -902.686 where: short stacking energy: -365.451 Base-Backbone interact. energy: 0.883 local terms energy: -379.278788 where: bonds (distance) C4'-P energy: -76.042 bonds (distance) P-C4' energy: -70.532 flat angles C4'-P-C4' energy: -77.046 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -103.612 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1228.225462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.225462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.745757 (E_RNA) where: Base-Base interactions energy: -878.229 where: short stacking energy: -356.030 Base-Backbone interact. energy: 1.571 local terms energy: -355.087697 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -74.597 flat angles C4'-P-C4' energy: -83.774 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -95.179 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1164.837262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.837262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.969367 (E_RNA) where: Base-Base interactions energy: -839.219 where: short stacking energy: -316.249 Base-Backbone interact. energy: 3.517 local terms energy: -332.266835 where: bonds (distance) C4'-P energy: -71.984 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -78.709 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -83.921 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1155.554830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.554830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.234214 (E_RNA) where: Base-Base interactions energy: -851.237 where: short stacking energy: -321.926 Base-Backbone interact. energy: 1.037 local terms energy: -311.034049 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -63.145 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -83.751 Dist. restrs. and SS energy: 5.679 (S_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: 296 Temperature: 1.350000 Total energy: -1151.941303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.941303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.106108 (E_RNA) where: Base-Base interactions energy: -813.105 where: short stacking energy: -324.413 Base-Backbone interact. energy: 3.365 local terms energy: -351.366373 where: bonds (distance) C4'-P energy: -69.303 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -68.360 flat angles P-C4'-P energy: -45.418 tors. eta vs tors. theta energy: -100.565 Dist. restrs. and SS energy: 9.165 (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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1499.070215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.070215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.690297 (E_RNA) where: Base-Base interactions energy: -1049.274 where: short stacking energy: -438.782 Base-Backbone interact. energy: 2.871 local terms energy: -455.286639 where: bonds (distance) C4'-P energy: -74.943 bonds (distance) P-C4' energy: -84.829 flat angles C4'-P-C4' energy: -93.996 flat angles P-C4'-P energy: -72.009 tors. eta vs tors. theta energy: -129.510 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1472.669887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.669887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.167537 (E_RNA) where: Base-Base interactions energy: -1041.037 where: short stacking energy: -433.797 Base-Backbone interact. energy: 0.848 local terms energy: -434.978680 where: bonds (distance) C4'-P energy: -76.024 bonds (distance) P-C4' energy: -73.632 flat angles C4'-P-C4' energy: -92.777 flat angles P-C4'-P energy: -68.501 tors. eta vs tors. theta energy: -124.044 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1413.646942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.646942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.546384 (E_RNA) where: Base-Base interactions energy: -1006.500 where: short stacking energy: -411.945 Base-Backbone interact. energy: -2.511 local terms energy: -405.535257 where: bonds (distance) C4'-P energy: -74.371 bonds (distance) P-C4' energy: -70.069 flat angles C4'-P-C4' energy: -88.435 flat angles P-C4'-P energy: -50.076 tors. eta vs tors. theta energy: -122.585 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1366.727539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.727539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.725969 (E_RNA) where: Base-Base interactions energy: -977.735 where: short stacking energy: -401.926 Base-Backbone interact. energy: -0.679 local terms energy: -391.311784 where: bonds (distance) C4'-P energy: -69.973 bonds (distance) P-C4' energy: -59.911 flat angles C4'-P-C4' energy: -78.013 flat angles P-C4'-P energy: -62.093 tors. eta vs tors. theta energy: -121.322 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1343.496418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.496418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.594877 (E_RNA) where: Base-Base interactions energy: -965.211 where: short stacking energy: -396.974 Base-Backbone interact. energy: 7.019 local terms energy: -387.403040 where: bonds (distance) C4'-P energy: -73.782 bonds (distance) P-C4' energy: -65.336 flat angles C4'-P-C4' energy: -87.545 flat angles P-C4'-P energy: -50.704 tors. eta vs tors. theta energy: -110.036 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1269.963738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.963738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.211053 (E_RNA) where: Base-Base interactions energy: -886.645 where: short stacking energy: -363.020 Base-Backbone interact. energy: 0.375 local terms energy: -392.940985 where: bonds (distance) C4'-P energy: -85.063 bonds (distance) P-C4' energy: -70.021 flat angles C4'-P-C4' energy: -74.832 flat angles P-C4'-P energy: -54.907 tors. eta vs tors. theta energy: -108.118 Dist. restrs. and SS energy: 9.247 (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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1228.537064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.537064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.853695 (E_RNA) where: Base-Base interactions energy: -898.066 where: short stacking energy: -349.405 Base-Backbone interact. energy: 0.972 local terms energy: -335.759197 where: bonds (distance) C4'-P energy: -62.876 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -100.239 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1193.309494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.309494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.910033 (E_RNA) where: Base-Base interactions energy: -868.028 where: short stacking energy: -329.346 Base-Backbone interact. energy: -3.283 local terms energy: -326.599131 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -74.807 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -93.731 Dist. restrs. and SS energy: 4.601 (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: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1137.009945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.009945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.033188 (E_RNA) where: Base-Base interactions energy: -823.684 where: short stacking energy: -331.564 Base-Backbone interact. energy: 2.913 local terms energy: -321.261952 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -68.527 flat angles C4'-P-C4' energy: -69.413 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -91.430 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1128.556947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.556947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.911668 (E_RNA) where: Base-Base interactions energy: -832.891 where: short stacking energy: -323.373 Base-Backbone interact. energy: -1.181 local terms energy: -298.839959 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -61.972 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -87.439 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: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1506.313387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.313387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.386537 (E_RNA) where: Base-Base interactions energy: -1060.891 where: short stacking energy: -447.269 Base-Backbone interact. energy: 6.060 local terms energy: -453.555593 where: bonds (distance) C4'-P energy: -84.613 bonds (distance) P-C4' energy: -78.208 flat angles C4'-P-C4' energy: -94.337 flat angles P-C4'-P energy: -69.238 tors. eta vs tors. theta energy: -127.160 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1447.553949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.553949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.163531 (E_RNA) where: Base-Base interactions energy: -1028.652 where: short stacking energy: -414.126 Base-Backbone interact. energy: 2.122 local terms energy: -423.633702 where: bonds (distance) C4'-P energy: -73.757 bonds (distance) P-C4' energy: -74.400 flat angles C4'-P-C4' energy: -88.869 flat angles P-C4'-P energy: -65.561 tors. eta vs tors. theta energy: -121.046 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1410.971321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.971321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.987086 (E_RNA) where: Base-Base interactions energy: -1010.688 where: short stacking energy: -408.242 Base-Backbone interact. energy: 0.257 local terms energy: -401.556669 where: bonds (distance) C4'-P energy: -77.202 bonds (distance) P-C4' energy: -69.556 flat angles C4'-P-C4' energy: -85.726 flat angles P-C4'-P energy: -59.104 tors. eta vs tors. theta energy: -109.969 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1372.224507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.224507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.838286 (E_RNA) where: Base-Base interactions energy: -984.646 where: short stacking energy: -397.055 Base-Backbone interact. energy: -1.046 local terms energy: -387.146597 where: bonds (distance) C4'-P energy: -63.073 bonds (distance) P-C4' energy: -71.743 flat angles C4'-P-C4' energy: -88.915 flat angles P-C4'-P energy: -55.074 tors. eta vs tors. theta energy: -108.342 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1307.201053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.201053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.862761 (E_RNA) where: Base-Base interactions energy: -907.738 where: short stacking energy: -373.316 Base-Backbone interact. energy: -2.938 local terms energy: -401.186625 where: bonds (distance) C4'-P energy: -76.939 bonds (distance) P-C4' energy: -68.973 flat angles C4'-P-C4' energy: -89.507 flat angles P-C4'-P energy: -55.893 tors. eta vs tors. theta energy: -109.875 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: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1280.204323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.204323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.510249 (E_RNA) where: Base-Base interactions energy: -922.591 where: short stacking energy: -385.155 Base-Backbone interact. energy: -0.558 local terms energy: -361.361765 where: bonds (distance) C4'-P energy: -62.845 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -78.155 flat angles P-C4'-P energy: -49.226 tors. eta vs tors. theta energy: -105.178 Dist. restrs. and SS energy: 4.306 (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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1200.332106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.332106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.102981 (E_RNA) where: Base-Base interactions energy: -844.069 where: short stacking energy: -330.108 Base-Backbone interact. energy: -0.419 local terms energy: -363.614856 where: bonds (distance) C4'-P energy: -74.117 bonds (distance) P-C4' energy: -67.149 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -104.712 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1192.984716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.984716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.187561 (E_RNA) where: Base-Base interactions energy: -856.769 where: short stacking energy: -325.033 Base-Backbone interact. energy: 1.142 local terms energy: -341.561384 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -87.901 flat angles P-C4'-P energy: -51.301 tors. eta vs tors. theta energy: -83.524 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1138.768058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.768058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.438746 (E_RNA) where: Base-Base interactions energy: -832.157 where: short stacking energy: -320.449 Base-Backbone interact. energy: 0.013 local terms energy: -312.294223 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -84.330 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1126.711064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.711064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.916481 (E_RNA) where: Base-Base interactions energy: -823.292 where: short stacking energy: -327.613 Base-Backbone interact. energy: 2.941 local terms energy: -312.565121 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -76.909 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -85.126 Dist. restrs. and SS energy: 6.205 (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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1505.361303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.361303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.548473 (E_RNA) where: Base-Base interactions energy: -1063.619 where: short stacking energy: -422.063 Base-Backbone interact. energy: 4.394 local terms energy: -448.323301 where: bonds (distance) C4'-P energy: -82.235 bonds (distance) P-C4' energy: -84.668 flat angles C4'-P-C4' energy: -90.315 flat angles P-C4'-P energy: -70.870 tors. eta vs tors. theta energy: -120.235 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1444.481153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.481153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.587212 (E_RNA) where: Base-Base interactions energy: -1032.551 where: short stacking energy: -410.210 Base-Backbone interact. energy: -0.431 local terms energy: -415.604656 where: bonds (distance) C4'-P energy: -73.531 bonds (distance) P-C4' energy: -74.958 flat angles C4'-P-C4' energy: -91.098 flat angles P-C4'-P energy: -56.048 tors. eta vs tors. theta energy: -119.969 Dist. restrs. and SS energy: 4.106 (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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1404.138599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.138599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.542218 (E_RNA) where: Base-Base interactions energy: -974.527 where: short stacking energy: -390.752 Base-Backbone interact. energy: -1.197 local terms energy: -429.817855 where: bonds (distance) C4'-P energy: -78.137 bonds (distance) P-C4' energy: -86.663 flat angles C4'-P-C4' energy: -86.282 flat angles P-C4'-P energy: -65.813 tors. eta vs tors. theta energy: -112.922 Dist. restrs. and SS energy: 1.404 (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: 299 Temperature: 1.050000 Total energy: -1369.883934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.883934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.575949 (E_RNA) where: Base-Base interactions energy: -961.280 where: short stacking energy: -379.639 Base-Backbone interact. energy: -3.359 local terms energy: -405.937085 where: bonds (distance) C4'-P energy: -70.203 bonds (distance) P-C4' energy: -75.680 flat angles C4'-P-C4' energy: -86.102 flat angles P-C4'-P energy: -65.283 tors. eta vs tors. theta energy: -108.669 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1320.720938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.720938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.181127 (E_RNA) where: Base-Base interactions energy: -934.728 where: short stacking energy: -379.713 Base-Backbone interact. energy: -2.003 local terms energy: -387.449987 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -73.417 flat angles C4'-P-C4' energy: -78.964 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -119.674 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: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1284.590971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.590971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.072173 (E_RNA) where: Base-Base interactions energy: -915.232 where: short stacking energy: -378.312 Base-Backbone interact. energy: -0.909 local terms energy: -370.931819 where: bonds (distance) C4'-P energy: -67.471 bonds (distance) P-C4' energy: -70.517 flat angles C4'-P-C4' energy: -74.525 flat angles P-C4'-P energy: -55.018 tors. eta vs tors. theta energy: -103.400 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1226.184315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.184315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.701981 (E_RNA) where: Base-Base interactions energy: -869.215 where: short stacking energy: -337.347 Base-Backbone interact. energy: 0.238 local terms energy: -363.725122 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -70.582 flat angles C4'-P-C4' energy: -83.301 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -97.015 Dist. restrs. and SS energy: 6.518 (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: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1170.601033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.601033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.621995 (E_RNA) where: Base-Base interactions energy: -858.865 where: short stacking energy: -344.047 Base-Backbone interact. energy: 1.108 local terms energy: -325.865335 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -90.344 Dist. restrs. and SS energy: 13.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1191.139961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.139961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.607998 (E_RNA) where: Base-Base interactions energy: -838.516 where: short stacking energy: -343.063 Base-Backbone interact. energy: -2.467 local terms energy: -355.625335 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -76.176 flat angles C4'-P-C4' energy: -69.234 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -105.311 Dist. restrs. and SS energy: 5.468 (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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1036.087828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.087828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.380416 (E_RNA) where: Base-Base interactions energy: -762.023 where: short stacking energy: -307.040 Base-Backbone interact. energy: 7.790 local terms energy: -296.147066 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: 14.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1483.109663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.109663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.831695 (E_RNA) where: Base-Base interactions energy: -1060.959 where: short stacking energy: -436.475 Base-Backbone interact. energy: 1.770 local terms energy: -427.643361 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -74.539 flat angles C4'-P-C4' energy: -95.073 flat angles P-C4'-P energy: -58.985 tors. eta vs tors. theta energy: -124.817 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1419.434535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.434535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.639367 (E_RNA) where: Base-Base interactions energy: -1005.102 where: short stacking energy: -408.847 Base-Backbone interact. energy: 4.725 local terms energy: -422.261739 where: bonds (distance) C4'-P energy: -67.837 bonds (distance) P-C4' energy: -79.425 flat angles C4'-P-C4' energy: -96.078 flat angles P-C4'-P energy: -60.224 tors. eta vs tors. theta energy: -118.697 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1412.893528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.893528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.798934 (E_RNA) where: Base-Base interactions energy: -994.130 where: short stacking energy: -408.145 Base-Backbone interact. energy: -2.596 local terms energy: -417.072647 where: bonds (distance) C4'-P energy: -81.585 bonds (distance) P-C4' energy: -81.438 flat angles C4'-P-C4' energy: -80.895 flat angles P-C4'-P energy: -62.555 tors. eta vs tors. theta energy: -110.599 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: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1363.668626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.668626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.648502 (E_RNA) where: Base-Base interactions energy: -988.815 where: short stacking energy: -400.494 Base-Backbone interact. energy: 1.409 local terms energy: -377.242333 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -64.172 flat angles C4'-P-C4' energy: -76.014 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -121.218 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1339.888200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.888200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.303371 (E_RNA) where: Base-Base interactions energy: -959.000 where: short stacking energy: -387.535 Base-Backbone interact. energy: -1.347 local terms energy: -382.956923 where: bonds (distance) C4'-P energy: -68.320 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -85.594 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -112.783 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1317.673855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.673855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.958875 (E_RNA) where: Base-Base interactions energy: -938.925 where: short stacking energy: -387.110 Base-Backbone interact. energy: -1.541 local terms energy: -380.493177 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -69.776 flat angles C4'-P-C4' energy: -84.323 flat angles P-C4'-P energy: -55.045 tors. eta vs tors. theta energy: -115.441 Dist. restrs. and SS energy: 3.285 (S_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: 300 Temperature: 1.200000 Total energy: -1198.934265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.934265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.117861 (E_RNA) where: Base-Base interactions energy: -874.065 where: short stacking energy: -351.886 Base-Backbone interact. energy: 3.049 local terms energy: -335.102283 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -88.726 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -91.336 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: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1230.301313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.301313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.962267 (E_RNA) where: Base-Base interactions energy: -880.673 where: short stacking energy: -357.566 Base-Backbone interact. energy: 2.743 local terms energy: -355.032121 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -69.394 flat angles C4'-P-C4' energy: -78.657 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -109.852 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1198.679600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.679600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.947617 (E_RNA) where: Base-Base interactions energy: -863.438 where: short stacking energy: -338.472 Base-Backbone interact. energy: -2.662 local terms energy: -336.847640 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -81.480 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -107.387 Dist. restrs. and SS energy: 4.268 (S_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: 300 Temperature: 1.350000 Total energy: -1031.858218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.858218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.697072 (E_RNA) where: Base-Base interactions energy: -718.941 where: short stacking energy: -271.770 Base-Backbone interact. energy: -0.121 local terms energy: -326.634303 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -77.639 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -70.058 Dist. restrs. and SS energy: 13.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1492.128130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.128130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.267678 (E_RNA) where: Base-Base interactions energy: -1072.836 where: short stacking energy: -434.474 Base-Backbone interact. energy: 4.241 local terms energy: -425.671837 where: bonds (distance) C4'-P energy: -77.180 bonds (distance) P-C4' energy: -70.736 flat angles C4'-P-C4' energy: -79.752 flat angles P-C4'-P energy: -71.793 tors. eta vs tors. theta energy: -126.211 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1441.128615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.128615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.673920 (E_RNA) where: Base-Base interactions energy: -1006.203 where: short stacking energy: -419.883 Base-Backbone interact. energy: -2.412 local terms energy: -436.058789 where: bonds (distance) C4'-P energy: -77.759 bonds (distance) P-C4' energy: -81.959 flat angles C4'-P-C4' energy: -92.010 flat angles P-C4'-P energy: -62.547 tors. eta vs tors. theta energy: -121.784 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1423.658435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.658435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.536707 (E_RNA) where: Base-Base interactions energy: -1025.396 where: short stacking energy: -423.238 Base-Backbone interact. energy: 1.483 local terms energy: -400.622941 where: bonds (distance) C4'-P energy: -76.453 bonds (distance) P-C4' energy: -75.509 flat angles C4'-P-C4' energy: -77.436 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -124.881 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1381.483583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.483583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.620318 (E_RNA) where: Base-Base interactions energy: -971.513 where: short stacking energy: -400.840 Base-Backbone interact. energy: -1.882 local terms energy: -409.225172 where: bonds (distance) C4'-P energy: -73.899 bonds (distance) P-C4' energy: -68.587 flat angles C4'-P-C4' energy: -86.499 flat angles P-C4'-P energy: -62.734 tors. eta vs tors. theta energy: -117.506 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1331.084757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.084757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.021018 (E_RNA) where: Base-Base interactions energy: -953.259 where: short stacking energy: -380.672 Base-Backbone interact. energy: -2.245 local terms energy: -379.516839 where: bonds (distance) C4'-P energy: -76.608 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -84.789 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -111.398 Dist. restrs. and SS energy: 3.936 (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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1284.110721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.110721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.871638 (E_RNA) where: Base-Base interactions energy: -887.472 where: short stacking energy: -363.694 Base-Backbone interact. energy: -3.712 local terms energy: -399.687803 where: bonds (distance) C4'-P energy: -76.609 bonds (distance) P-C4' energy: -75.130 flat angles C4'-P-C4' energy: -84.302 flat angles P-C4'-P energy: -55.293 tors. eta vs tors. theta energy: -108.354 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1225.558753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.558753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.596278 (E_RNA) where: Base-Base interactions energy: -882.155 where: short stacking energy: -353.959 Base-Backbone interact. energy: -3.002 local terms energy: -350.438764 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -72.376 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -98.241 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1209.692871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.692871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.036034 (E_RNA) where: Base-Base interactions energy: -843.337 where: short stacking energy: -352.232 Base-Backbone interact. energy: -2.625 local terms energy: -369.074184 where: bonds (distance) C4'-P energy: -66.817 bonds (distance) P-C4' energy: -68.907 flat angles C4'-P-C4' energy: -76.491 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -104.115 Dist. restrs. and SS energy: 5.343 (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: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1181.917792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.917792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.391966 (E_RNA) where: Base-Base interactions energy: -845.250 where: short stacking energy: -327.873 Base-Backbone interact. energy: -0.013 local terms energy: -341.128988 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -64.949 flat angles C4'-P-C4' energy: -75.145 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -96.098 Dist. restrs. and SS energy: 4.474 (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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1040.999016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.999016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.439284 (E_RNA) where: Base-Base interactions energy: -759.740 where: short stacking energy: -302.416 Base-Backbone interact. energy: -0.206 local terms energy: -296.493523 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -64.264 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -83.075 Dist. restrs. and SS energy: 15.440 (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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1497.521139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.521139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.325656 (E_RNA) where: Base-Base interactions energy: -1056.683 where: short stacking energy: -443.904 Base-Backbone interact. energy: 3.925 local terms energy: -446.567543 where: bonds (distance) C4'-P energy: -84.744 bonds (distance) P-C4' energy: -74.126 flat angles C4'-P-C4' energy: -89.691 flat angles P-C4'-P energy: -64.769 tors. eta vs tors. theta energy: -133.238 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1450.826702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.826702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.405252 (E_RNA) where: Base-Base interactions energy: -1032.489 where: short stacking energy: -413.290 Base-Backbone interact. energy: 3.928 local terms energy: -424.844218 where: bonds (distance) C4'-P energy: -79.956 bonds (distance) P-C4' energy: -73.941 flat angles C4'-P-C4' energy: -84.660 flat angles P-C4'-P energy: -62.026 tors. eta vs tors. theta energy: -124.260 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: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1418.080232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.080232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.049790 (E_RNA) where: Base-Base interactions energy: -1003.598 where: short stacking energy: -410.685 Base-Backbone interact. energy: -0.315 local terms energy: -415.136892 where: bonds (distance) C4'-P energy: -72.409 bonds (distance) P-C4' energy: -74.753 flat angles C4'-P-C4' energy: -90.039 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -120.340 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: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1385.607179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.607179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.397204 (E_RNA) where: Base-Base interactions energy: -985.433 where: short stacking energy: -403.157 Base-Backbone interact. energy: -1.295 local terms energy: -399.669237 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -76.960 flat angles C4'-P-C4' energy: -92.190 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -113.892 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: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1364.922178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.922178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.228680 (E_RNA) where: Base-Base interactions energy: -981.902 where: short stacking energy: -393.469 Base-Backbone interact. energy: 3.728 local terms energy: -392.054667 where: bonds (distance) C4'-P energy: -59.411 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -88.116 flat angles P-C4'-P energy: -55.626 tors. eta vs tors. theta energy: -118.308 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1307.336346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.336346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.149996 (E_RNA) where: Base-Base interactions energy: -918.844 where: short stacking energy: -377.559 Base-Backbone interact. energy: -2.239 local terms energy: -394.066907 where: bonds (distance) C4'-P energy: -65.099 bonds (distance) P-C4' energy: -67.328 flat angles C4'-P-C4' energy: -85.081 flat angles P-C4'-P energy: -62.456 tors. eta vs tors. theta energy: -114.102 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1242.117522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.117522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.470204 (E_RNA) where: Base-Base interactions energy: -887.813 where: short stacking energy: -363.438 Base-Backbone interact. energy: 0.788 local terms energy: -359.444698 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -76.866 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -103.421 Dist. restrs. and SS energy: 4.353 (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: 302 Temperature: 1.250000 Total energy: -1188.307652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.307652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.605172 (E_RNA) where: Base-Base interactions energy: -851.263 where: short stacking energy: -337.294 Base-Backbone interact. energy: 1.344 local terms energy: -345.686712 where: bonds (distance) C4'-P energy: -71.519 bonds (distance) P-C4' energy: -65.212 flat angles C4'-P-C4' energy: -74.490 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -85.096 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1173.040028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.040028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.976603 (E_RNA) where: Base-Base interactions energy: -839.456 where: short stacking energy: -320.626 Base-Backbone interact. energy: -0.954 local terms energy: -336.566987 where: bonds (distance) C4'-P energy: -64.853 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -99.981 Dist. restrs. and SS energy: 3.937 (S_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: -1077.529736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.529736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.680050 (E_RNA) where: Base-Base interactions energy: -797.363 where: short stacking energy: -326.493 Base-Backbone interact. energy: 8.622 local terms energy: -304.939378 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -71.668 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -80.587 Dist. restrs. and SS energy: 16.150 (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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1483.418008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.418008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.034366 (E_RNA) where: Base-Base interactions energy: -1045.247 where: short stacking energy: -428.377 Base-Backbone interact. energy: 4.912 local terms energy: -444.698943 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -89.234 flat angles C4'-P-C4' energy: -94.858 flat angles P-C4'-P energy: -70.796 tors. eta vs tors. theta energy: -122.434 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1446.991720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.991720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.507554 (E_RNA) where: Base-Base interactions energy: -1021.615 where: short stacking energy: -415.352 Base-Backbone interact. energy: -2.876 local terms energy: -423.015897 where: bonds (distance) C4'-P energy: -77.318 bonds (distance) P-C4' energy: -79.462 flat angles C4'-P-C4' energy: -86.523 flat angles P-C4'-P energy: -59.989 tors. eta vs tors. theta energy: -119.723 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: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1432.301339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.301339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.624915 (E_RNA) where: Base-Base interactions energy: -1011.158 where: short stacking energy: -412.036 Base-Backbone interact. energy: -2.072 local terms energy: -423.395230 where: bonds (distance) C4'-P energy: -81.739 bonds (distance) P-C4' energy: -69.657 flat angles C4'-P-C4' energy: -92.116 flat angles P-C4'-P energy: -61.809 tors. eta vs tors. theta energy: -118.075 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1351.260665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.260665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.498119 (E_RNA) where: Base-Base interactions energy: -954.997 where: short stacking energy: -394.583 Base-Backbone interact. energy: 3.066 local terms energy: -400.567143 where: bonds (distance) C4'-P energy: -66.647 bonds (distance) P-C4' energy: -75.801 flat angles C4'-P-C4' energy: -82.975 flat angles P-C4'-P energy: -60.245 tors. eta vs tors. theta energy: -114.900 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: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1379.631783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.631783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.991114 (E_RNA) where: Base-Base interactions energy: -986.009 where: short stacking energy: -390.169 Base-Backbone interact. energy: -1.348 local terms energy: -395.634112 where: bonds (distance) C4'-P energy: -72.790 bonds (distance) P-C4' energy: -73.085 flat angles C4'-P-C4' energy: -82.807 flat angles P-C4'-P energy: -51.070 tors. eta vs tors. theta energy: -115.881 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1304.555775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.555775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.545549 (E_RNA) where: Base-Base interactions energy: -937.575 where: short stacking energy: -388.042 Base-Backbone interact. energy: -0.852 local terms energy: -372.118545 where: bonds (distance) C4'-P energy: -63.054 bonds (distance) P-C4' energy: -72.637 flat angles C4'-P-C4' energy: -77.654 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -116.272 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1232.559079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.559079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.127051 (E_RNA) where: Base-Base interactions energy: -880.378 where: short stacking energy: -348.626 Base-Backbone interact. energy: 1.421 local terms energy: -356.170196 where: bonds (distance) C4'-P energy: -57.917 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -77.692 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -108.650 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1176.037827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.037827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.541161 (E_RNA) where: Base-Base interactions energy: -841.377 where: short stacking energy: -327.724 Base-Backbone interact. energy: 5.292 local terms energy: -353.456586 where: bonds (distance) C4'-P energy: -59.335 bonds (distance) P-C4' energy: -67.430 flat angles C4'-P-C4' energy: -78.988 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -95.656 Dist. restrs. and SS energy: 13.503 (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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1191.616892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.616892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.267721 (E_RNA) where: Base-Base interactions energy: -849.276 where: short stacking energy: -343.695 Base-Backbone interact. energy: -1.016 local terms energy: -347.975768 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -81.116 flat angles P-C4'-P energy: -50.932 tors. eta vs tors. theta energy: -97.977 Dist. restrs. and SS energy: 6.651 (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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1014.085022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.085022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.058930 (E_RNA) where: Base-Base interactions energy: -718.099 where: short stacking energy: -278.558 Base-Backbone interact. energy: -1.027 local terms energy: -311.933794 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -61.848 flat angles C4'-P-C4' energy: -75.869 flat angles P-C4'-P energy: -50.342 tors. eta vs tors. theta energy: -64.814 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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1483.404150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.404150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.305389 (E_RNA) where: Base-Base interactions energy: -1071.426 where: short stacking energy: -443.665 Base-Backbone interact. energy: 3.470 local terms energy: -418.350229 where: bonds (distance) C4'-P energy: -72.982 bonds (distance) P-C4' energy: -72.449 flat angles C4'-P-C4' energy: -87.281 flat angles P-C4'-P energy: -58.836 tors. eta vs tors. theta energy: -126.803 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1435.453347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.453347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.160310 (E_RNA) where: Base-Base interactions energy: -1011.859 where: short stacking energy: -407.642 Base-Backbone interact. energy: -4.046 local terms energy: -420.256132 where: bonds (distance) C4'-P energy: -78.650 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -86.231 flat angles P-C4'-P energy: -60.575 tors. eta vs tors. theta energy: -115.398 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1381.963740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.963740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.239186 (E_RNA) where: Base-Base interactions energy: -966.789 where: short stacking energy: -403.188 Base-Backbone interact. energy: -1.599 local terms energy: -414.851430 where: bonds (distance) C4'-P energy: -68.093 bonds (distance) P-C4' energy: -76.419 flat angles C4'-P-C4' energy: -84.159 flat angles P-C4'-P energy: -67.598 tors. eta vs tors. theta energy: -118.583 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1404.233926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.233926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.028884 (E_RNA) where: Base-Base interactions energy: -993.297 where: short stacking energy: -414.404 Base-Backbone interact. energy: -3.505 local terms energy: -410.226373 where: bonds (distance) C4'-P energy: -75.201 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -85.577 flat angles P-C4'-P energy: -65.489 tors. eta vs tors. theta energy: -123.830 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: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1294.027942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.027942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.288401 (E_RNA) where: Base-Base interactions energy: -919.807 where: short stacking energy: -375.680 Base-Backbone interact. energy: -3.740 local terms energy: -375.741794 where: bonds (distance) C4'-P energy: -63.349 bonds (distance) P-C4' energy: -77.075 flat angles C4'-P-C4' energy: -70.604 flat angles P-C4'-P energy: -55.249 tors. eta vs tors. theta energy: -109.464 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1334.173084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.173084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.230615 (E_RNA) where: Base-Base interactions energy: -947.789 where: short stacking energy: -392.712 Base-Backbone interact. energy: 0.635 local terms energy: -392.076579 where: bonds (distance) C4'-P energy: -75.539 bonds (distance) P-C4' energy: -75.258 flat angles C4'-P-C4' energy: -80.202 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -110.262 Dist. restrs. and SS energy: 5.058 (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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1239.415256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.415256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.956448 (E_RNA) where: Base-Base interactions energy: -883.249 where: short stacking energy: -351.496 Base-Backbone interact. energy: -2.321 local terms energy: -361.386082 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -70.761 flat angles C4'-P-C4' energy: -79.727 flat angles P-C4'-P energy: -52.590 tors. eta vs tors. theta energy: -102.151 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1179.901709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.901709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.571926 (E_RNA) where: Base-Base interactions energy: -857.387 where: short stacking energy: -336.249 Base-Backbone interact. energy: -1.874 local terms energy: -322.310797 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -78.830 flat angles P-C4'-P energy: -44.947 tors. eta vs tors. theta energy: -94.729 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1158.250573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.250573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.743171 (E_RNA) where: Base-Base interactions energy: -814.441 where: short stacking energy: -331.091 Base-Backbone interact. energy: -2.126 local terms energy: -346.175590 where: bonds (distance) C4'-P energy: -70.954 bonds (distance) P-C4' energy: -70.943 flat angles C4'-P-C4' energy: -70.794 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -90.271 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1013.191253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.191253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.345653 (E_RNA) where: Base-Base interactions energy: -720.704 where: short stacking energy: -305.357 Base-Backbone interact. energy: 0.143 local terms energy: -310.784895 where: bonds (distance) C4'-P energy: -73.311 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -69.321 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -74.227 Dist. restrs. and SS energy: 18.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1486.690378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.690378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.096395 (E_RNA) where: Base-Base interactions energy: -1050.278 where: short stacking energy: -442.920 Base-Backbone interact. energy: 2.528 local terms energy: -441.346659 where: bonds (distance) C4'-P energy: -74.058 bonds (distance) P-C4' energy: -79.744 flat angles C4'-P-C4' energy: -95.729 flat angles P-C4'-P energy: -65.730 tors. eta vs tors. theta energy: -126.085 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: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1440.423290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.423290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.136382 (E_RNA) where: Base-Base interactions energy: -1024.238 where: short stacking energy: -401.203 Base-Backbone interact. energy: 2.453 local terms energy: -419.351380 where: bonds (distance) C4'-P energy: -76.909 bonds (distance) P-C4' energy: -84.356 flat angles C4'-P-C4' energy: -85.994 flat angles P-C4'-P energy: -61.504 tors. eta vs tors. theta energy: -110.588 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1401.015791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.015791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.167753 (E_RNA) where: Base-Base interactions energy: -998.288 where: short stacking energy: -419.696 Base-Backbone interact. energy: 3.523 local terms energy: -407.402746 where: bonds (distance) C4'-P energy: -63.634 bonds (distance) P-C4' energy: -80.412 flat angles C4'-P-C4' energy: -81.979 flat angles P-C4'-P energy: -54.045 tors. eta vs tors. theta energy: -127.333 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1389.674489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.674489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.610166 (E_RNA) where: Base-Base interactions energy: -973.300 where: short stacking energy: -394.755 Base-Backbone interact. energy: -2.375 local terms energy: -416.935796 where: bonds (distance) C4'-P energy: -78.325 bonds (distance) P-C4' energy: -80.368 flat angles C4'-P-C4' energy: -77.130 flat angles P-C4'-P energy: -66.395 tors. eta vs tors. theta energy: -114.717 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1323.937510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.937510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.189407 (E_RNA) where: Base-Base interactions energy: -937.270 where: short stacking energy: -375.697 Base-Backbone interact. energy: -1.573 local terms energy: -389.346298 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -69.782 flat angles C4'-P-C4' energy: -90.005 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -115.351 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1326.237969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.237969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.062479 (E_RNA) where: Base-Base interactions energy: -938.317 where: short stacking energy: -392.452 Base-Backbone interact. energy: -1.054 local terms energy: -391.692104 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -73.387 flat angles C4'-P-C4' energy: -81.882 flat angles P-C4'-P energy: -50.046 tors. eta vs tors. theta energy: -117.138 Dist. restrs. and SS energy: 4.825 (S_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: 305 Temperature: 1.200000 Total energy: -1233.197942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.197942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.029179 (E_RNA) where: Base-Base interactions energy: -872.090 where: short stacking energy: -348.602 Base-Backbone interact. energy: -2.367 local terms energy: -361.571958 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -85.006 flat angles P-C4'-P energy: -60.620 tors. eta vs tors. theta energy: -94.196 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: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1182.144026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.144026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.151273 (E_RNA) where: Base-Base interactions energy: -831.066 where: short stacking energy: -336.823 Base-Backbone interact. energy: 5.805 local terms energy: -362.889760 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -73.621 flat angles C4'-P-C4' energy: -89.890 flat angles P-C4'-P energy: -51.449 tors. eta vs tors. theta energy: -90.889 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1213.407766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.407766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.656638 (E_RNA) where: Base-Base interactions energy: -883.435 where: short stacking energy: -363.268 Base-Backbone interact. energy: 3.472 local terms energy: -337.693004 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -67.951 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -99.982 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1016.622296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.622296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.535928 (E_RNA) where: Base-Base interactions energy: -717.238 where: short stacking energy: -293.669 Base-Backbone interact. energy: -2.695 local terms energy: -308.603187 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -68.948 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -79.699 Dist. restrs. and SS energy: 11.914 (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: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1485.113837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.113837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.707679 (E_RNA) where: Base-Base interactions energy: -1055.093 where: short stacking energy: -444.342 Base-Backbone interact. energy: 3.613 local terms energy: -436.227482 where: bonds (distance) C4'-P energy: -76.051 bonds (distance) P-C4' energy: -69.149 flat angles C4'-P-C4' energy: -98.484 flat angles P-C4'-P energy: -59.454 tors. eta vs tors. theta energy: -133.090 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: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1428.510746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.510746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.604445 (E_RNA) where: Base-Base interactions energy: -1003.502 where: short stacking energy: -405.632 Base-Backbone interact. energy: -3.700 local terms energy: -422.402487 where: bonds (distance) C4'-P energy: -65.924 bonds (distance) P-C4' energy: -82.063 flat angles C4'-P-C4' energy: -82.946 flat angles P-C4'-P energy: -76.304 tors. eta vs tors. theta energy: -115.165 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: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1412.706745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.706745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.129320 (E_RNA) where: Base-Base interactions energy: -1002.585 where: short stacking energy: -404.783 Base-Backbone interact. energy: -3.268 local terms energy: -407.276620 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -77.390 flat angles C4'-P-C4' energy: -87.415 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -119.030 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: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1381.976618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.976618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.414198 (E_RNA) where: Base-Base interactions energy: -987.258 where: short stacking energy: -391.378 Base-Backbone interact. energy: 3.689 local terms energy: -400.845192 where: bonds (distance) C4'-P energy: -66.697 bonds (distance) P-C4' energy: -78.106 flat angles C4'-P-C4' energy: -77.457 flat angles P-C4'-P energy: -58.930 tors. eta vs tors. theta energy: -119.655 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: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1340.127831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.127831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.305892 (E_RNA) where: Base-Base interactions energy: -970.500 where: short stacking energy: -395.438 Base-Backbone interact. energy: 0.450 local terms energy: -372.255741 where: bonds (distance) C4'-P energy: -67.214 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -82.324 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -116.325 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: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1291.338475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.338475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.739492 (E_RNA) where: Base-Base interactions energy: -920.126 where: short stacking energy: -365.608 Base-Backbone interact. energy: -1.160 local terms energy: -373.453567 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -73.242 flat angles P-C4'-P energy: -60.948 tors. eta vs tors. theta energy: -113.094 Dist. restrs. and SS energy: 3.401 (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: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1236.234710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.234710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.457547 (E_RNA) where: Base-Base interactions energy: -872.610 where: short stacking energy: -352.635 Base-Backbone interact. energy: -1.416 local terms energy: -370.430803 where: bonds (distance) C4'-P energy: -66.035 bonds (distance) P-C4' energy: -67.939 flat angles C4'-P-C4' energy: -73.282 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -105.570 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1175.596660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.596660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.706885 (E_RNA) where: Base-Base interactions energy: -834.715 where: short stacking energy: -328.187 Base-Backbone interact. energy: 4.367 local terms energy: -349.358702 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -68.321 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -94.038 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1178.345898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.345898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.834747 (E_RNA) where: Base-Base interactions energy: -832.083 where: short stacking energy: -352.681 Base-Backbone interact. energy: 0.169 local terms energy: -351.920261 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -66.985 flat angles C4'-P-C4' energy: -82.009 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -97.794 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1060.911590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.911590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.997641 (E_RNA) where: Base-Base interactions energy: -736.118 where: short stacking energy: -286.159 Base-Backbone interact. energy: -2.720 local terms energy: -334.160318 where: bonds (distance) C4'-P energy: -65.519 bonds (distance) P-C4' energy: -70.200 flat angles C4'-P-C4' energy: -72.669 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -78.756 Dist. restrs. and SS energy: 12.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1499.023194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.023194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.717939 (E_RNA) where: Base-Base interactions energy: -1059.631 where: short stacking energy: -455.409 Base-Backbone interact. energy: 3.679 local terms energy: -445.766311 where: bonds (distance) C4'-P energy: -82.006 bonds (distance) P-C4' energy: -74.700 flat angles C4'-P-C4' energy: -87.864 flat angles P-C4'-P energy: -70.015 tors. eta vs tors. theta energy: -131.182 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: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1434.275150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.275150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.572951 (E_RNA) where: Base-Base interactions energy: -1005.705 where: short stacking energy: -414.541 Base-Backbone interact. energy: -1.257 local terms energy: -428.610437 where: bonds (distance) C4'-P energy: -79.771 bonds (distance) P-C4' energy: -79.479 flat angles C4'-P-C4' energy: -84.845 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -127.326 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1399.941830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.941830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.659183 (E_RNA) where: Base-Base interactions energy: -999.438 where: short stacking energy: -409.440 Base-Backbone interact. energy: -0.604 local terms energy: -401.616382 where: bonds (distance) C4'-P energy: -69.052 bonds (distance) P-C4' energy: -68.267 flat angles C4'-P-C4' energy: -88.186 flat angles P-C4'-P energy: -58.199 tors. eta vs tors. theta energy: -117.913 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: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1403.669487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.669487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.047883 (E_RNA) where: Base-Base interactions energy: -1005.621 where: short stacking energy: -405.080 Base-Backbone interact. energy: -0.724 local terms energy: -399.702701 where: bonds (distance) C4'-P energy: -72.346 bonds (distance) P-C4' energy: -81.628 flat angles C4'-P-C4' energy: -87.142 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -118.832 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1377.889273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.889273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.665413 (E_RNA) where: Base-Base interactions energy: -987.712 where: short stacking energy: -399.375 Base-Backbone interact. energy: 2.949 local terms energy: -395.902079 where: bonds (distance) C4'-P energy: -70.580 bonds (distance) P-C4' energy: -70.239 flat angles C4'-P-C4' energy: -89.536 flat angles P-C4'-P energy: -54.718 tors. eta vs tors. theta energy: -110.828 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: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1332.409111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.409111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.306076 (E_RNA) where: Base-Base interactions energy: -957.633 where: short stacking energy: -385.316 Base-Backbone interact. energy: -1.891 local terms energy: -375.781964 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -75.312 flat angles C4'-P-C4' energy: -82.399 flat angles P-C4'-P energy: -48.998 tors. eta vs tors. theta energy: -109.647 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1259.185385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.185385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.153402 (E_RNA) where: Base-Base interactions energy: -902.724 where: short stacking energy: -354.969 Base-Backbone interact. energy: -2.730 local terms energy: -356.698925 where: bonds (distance) C4'-P energy: -62.011 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -83.953 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -110.747 Dist. restrs. and SS energy: 2.968 (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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1159.181205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.181205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.118154 (E_RNA) where: Base-Base interactions energy: -856.009 where: short stacking energy: -345.721 Base-Backbone interact. energy: 6.139 local terms energy: -320.248099 where: bonds (distance) C4'-P energy: -61.623 bonds (distance) P-C4' energy: -61.218 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -75.826 Dist. restrs. and SS energy: 10.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1166.590700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.590700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.127360 (E_RNA) where: Base-Base interactions energy: -837.026 where: short stacking energy: -330.755 Base-Backbone interact. energy: -1.580 local terms energy: -335.520633 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -71.428 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -99.124 Dist. restrs. and SS energy: 7.537 (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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1022.428656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.428656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.801715 (E_RNA) where: Base-Base interactions energy: -756.094 where: short stacking energy: -296.201 Base-Backbone interact. energy: 4.428 local terms energy: -289.136382 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -82.999 Dist. restrs. and SS energy: 18.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1493.574341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.574341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.125991 (E_RNA) where: Base-Base interactions energy: -1064.912 where: short stacking energy: -440.732 Base-Backbone interact. energy: 3.718 local terms energy: -434.931879 where: bonds (distance) C4'-P energy: -71.042 bonds (distance) P-C4' energy: -88.828 flat angles C4'-P-C4' energy: -91.397 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -123.118 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1461.098757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.098757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.125905 (E_RNA) where: Base-Base interactions energy: -1034.551 where: short stacking energy: -431.472 Base-Backbone interact. energy: -1.755 local terms energy: -425.819526 where: bonds (distance) C4'-P energy: -79.419 bonds (distance) P-C4' energy: -74.906 flat angles C4'-P-C4' energy: -89.576 flat angles P-C4'-P energy: -58.976 tors. eta vs tors. theta energy: -122.943 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1430.496728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.496728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.641788 (E_RNA) where: Base-Base interactions energy: -1009.255 where: short stacking energy: -401.352 Base-Backbone interact. energy: -2.730 local terms energy: -420.657201 where: bonds (distance) C4'-P energy: -79.939 bonds (distance) P-C4' energy: -75.084 flat angles C4'-P-C4' energy: -80.165 flat angles P-C4'-P energy: -57.776 tors. eta vs tors. theta energy: -127.693 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1396.254304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.254304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.343977 (E_RNA) where: Base-Base interactions energy: -992.945 where: short stacking energy: -414.712 Base-Backbone interact. energy: 6.072 local terms energy: -411.471009 where: bonds (distance) C4'-P energy: -78.038 bonds (distance) P-C4' energy: -66.585 flat angles C4'-P-C4' energy: -92.789 flat angles P-C4'-P energy: -53.764 tors. eta vs tors. theta energy: -120.294 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1329.770485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.770485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.318364 (E_RNA) where: Base-Base interactions energy: -962.411 where: short stacking energy: -385.413 Base-Backbone interact. energy: 0.641 local terms energy: -370.548596 where: bonds (distance) C4'-P energy: -69.751 bonds (distance) P-C4' energy: -63.910 flat angles C4'-P-C4' energy: -80.237 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -114.361 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: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1312.705465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.705465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.972193 (E_RNA) where: Base-Base interactions energy: -949.391 where: short stacking energy: -387.318 Base-Backbone interact. energy: 5.347 local terms energy: -372.928093 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -78.785 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -111.066 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1249.974325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.974325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.545935 (E_RNA) where: Base-Base interactions energy: -882.549 where: short stacking energy: -352.610 Base-Backbone interact. energy: -1.800 local terms energy: -372.196607 where: bonds (distance) C4'-P energy: -59.495 bonds (distance) P-C4' energy: -70.611 flat angles C4'-P-C4' energy: -77.231 flat angles P-C4'-P energy: -54.468 tors. eta vs tors. theta energy: -110.393 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: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1203.506591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.506591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.930329 (E_RNA) where: Base-Base interactions energy: -865.132 where: short stacking energy: -350.557 Base-Backbone interact. energy: 3.258 local terms energy: -348.055509 where: bonds (distance) C4'-P energy: -64.314 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -72.626 flat angles P-C4'-P energy: -61.256 tors. eta vs tors. theta energy: -93.346 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1189.186701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.186701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.991440 (E_RNA) where: Base-Base interactions energy: -830.919 where: short stacking energy: -329.816 Base-Backbone interact. energy: 4.041 local terms energy: -367.113414 where: bonds (distance) C4'-P energy: -75.454 bonds (distance) P-C4' energy: -74.979 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -98.098 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -991.362340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.362340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.357149 (E_RNA) where: Base-Base interactions energy: -728.241 where: short stacking energy: -286.310 Base-Backbone interact. energy: 1.904 local terms energy: -278.020416 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -63.521 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -71.820 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1481.917985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.917985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.983623 (E_RNA) where: Base-Base interactions energy: -1049.688 where: short stacking energy: -432.287 Base-Backbone interact. energy: 5.757 local terms energy: -441.052293 where: bonds (distance) C4'-P energy: -75.544 bonds (distance) P-C4' energy: -78.357 flat angles C4'-P-C4' energy: -97.853 flat angles P-C4'-P energy: -62.061 tors. eta vs tors. theta energy: -127.237 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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1449.257931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.257931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.234416 (E_RNA) where: Base-Base interactions energy: -1019.508 where: short stacking energy: -425.151 Base-Backbone interact. energy: 0.983 local terms energy: -432.708674 where: bonds (distance) C4'-P energy: -79.403 bonds (distance) P-C4' energy: -74.677 flat angles C4'-P-C4' energy: -85.798 flat angles P-C4'-P energy: -69.159 tors. eta vs tors. theta energy: -123.671 Dist. restrs. and SS energy: 1.976 (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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1426.800076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.800076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.458112 (E_RNA) where: Base-Base interactions energy: -1025.559 where: short stacking energy: -418.130 Base-Backbone interact. energy: -3.639 local terms energy: -398.259471 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -68.744 flat angles C4'-P-C4' energy: -82.193 flat angles P-C4'-P energy: -60.542 tors. eta vs tors. theta energy: -124.895 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1399.846191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.846191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.072015 (E_RNA) where: Base-Base interactions energy: -995.844 where: short stacking energy: -412.799 Base-Backbone interact. energy: 5.881 local terms energy: -412.108655 where: bonds (distance) C4'-P energy: -68.781 bonds (distance) P-C4' energy: -75.755 flat angles C4'-P-C4' energy: -80.824 flat angles P-C4'-P energy: -66.373 tors. eta vs tors. theta energy: -120.375 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1319.740001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.740001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.098708 (E_RNA) where: Base-Base interactions energy: -937.195 where: short stacking energy: -385.400 Base-Backbone interact. energy: -0.935 local terms energy: -383.968047 where: bonds (distance) C4'-P energy: -77.692 bonds (distance) P-C4' energy: -67.840 flat angles C4'-P-C4' energy: -80.034 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -113.993 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: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1324.503349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.503349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.672190 (E_RNA) where: Base-Base interactions energy: -954.772 where: short stacking energy: -379.027 Base-Backbone interact. energy: 0.518 local terms energy: -373.418871 where: bonds (distance) C4'-P energy: -66.442 bonds (distance) P-C4' energy: -67.638 flat angles C4'-P-C4' energy: -83.675 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -106.959 Dist. restrs. and SS energy: 3.169 (S_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: 309 Temperature: 1.200000 Total energy: -1246.251693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.251693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.434196 (E_RNA) where: Base-Base interactions energy: -903.027 where: short stacking energy: -376.021 Base-Backbone interact. energy: -0.637 local terms energy: -349.770264 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -62.999 flat angles C4'-P-C4' energy: -70.739 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -104.533 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: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1203.990677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.990677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.895639 (E_RNA) where: Base-Base interactions energy: -876.150 where: short stacking energy: -344.492 Base-Backbone interact. energy: 4.335 local terms energy: -335.080582 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -62.048 flat angles C4'-P-C4' energy: -70.691 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -98.168 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1183.534008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.534008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.452596 (E_RNA) where: Base-Base interactions energy: -856.632 where: short stacking energy: -353.331 Base-Backbone interact. energy: -0.363 local terms energy: -333.457356 where: bonds (distance) C4'-P energy: -64.579 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -71.762 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -99.383 Dist. restrs. and SS energy: 6.919 (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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1006.176470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.176470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.672676 (E_RNA) where: Base-Base interactions energy: -712.777 where: short stacking energy: -294.691 Base-Backbone interact. energy: -0.958 local terms energy: -307.937741 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -82.757 Dist. restrs. and SS energy: 15.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1454.497571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.497571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.124262 (E_RNA) where: Base-Base interactions energy: -1036.705 where: short stacking energy: -415.441 Base-Backbone interact. energy: -1.156 local terms energy: -418.263281 where: bonds (distance) C4'-P energy: -83.534 bonds (distance) P-C4' energy: -76.860 flat angles C4'-P-C4' energy: -84.000 flat angles P-C4'-P energy: -55.439 tors. eta vs tors. theta energy: -118.430 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: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1469.150714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.150714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.779383 (E_RNA) where: Base-Base interactions energy: -1041.579 where: short stacking energy: -448.292 Base-Backbone interact. energy: 3.854 local terms energy: -432.054024 where: bonds (distance) C4'-P energy: -72.289 bonds (distance) P-C4' energy: -73.052 flat angles C4'-P-C4' energy: -91.833 flat angles P-C4'-P energy: -65.290 tors. eta vs tors. theta energy: -129.590 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: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1420.503926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.503926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.145256 (E_RNA) where: Base-Base interactions energy: -1002.958 where: short stacking energy: -411.740 Base-Backbone interact. energy: -0.888 local terms energy: -417.299678 where: bonds (distance) C4'-P energy: -68.826 bonds (distance) P-C4' energy: -71.515 flat angles C4'-P-C4' energy: -94.008 flat angles P-C4'-P energy: -57.356 tors. eta vs tors. theta energy: -125.594 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: 310 Temperature: 1.050000 Total energy: -1395.977788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.977788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.976571 (E_RNA) where: Base-Base interactions energy: -984.030 where: short stacking energy: -415.197 Base-Backbone interact. energy: 0.079 local terms energy: -413.026083 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -77.174 flat angles C4'-P-C4' energy: -86.359 flat angles P-C4'-P energy: -55.228 tors. eta vs tors. theta energy: -125.316 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: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1361.527160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.527160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.768222 (E_RNA) where: Base-Base interactions energy: -972.666 where: short stacking energy: -397.026 Base-Backbone interact. energy: -0.403 local terms energy: -390.698551 where: bonds (distance) C4'-P energy: -66.161 bonds (distance) P-C4' energy: -71.200 flat angles C4'-P-C4' energy: -77.303 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -119.903 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: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1335.804145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.804145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.817553 (E_RNA) where: Base-Base interactions energy: -952.214 where: short stacking energy: -392.300 Base-Backbone interact. energy: -1.065 local terms energy: -386.538841 where: bonds (distance) C4'-P energy: -61.958 bonds (distance) P-C4' energy: -64.034 flat angles C4'-P-C4' energy: -90.663 flat angles P-C4'-P energy: -54.175 tors. eta vs tors. theta energy: -115.709 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1230.922468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.922468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.936138 (E_RNA) where: Base-Base interactions energy: -859.938 where: short stacking energy: -347.050 Base-Backbone interact. energy: 0.719 local terms energy: -375.717330 where: bonds (distance) C4'-P energy: -74.129 bonds (distance) P-C4' energy: -78.938 flat angles C4'-P-C4' energy: -77.240 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -102.265 Dist. restrs. and SS energy: 4.014 (S_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: 310 Temperature: 1.250000 Total energy: -1152.231679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.231679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.656591 (E_RNA) where: Base-Base interactions energy: -832.753 where: short stacking energy: -334.605 Base-Backbone interact. energy: 1.538 local terms energy: -329.441207 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -80.098 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -98.232 Dist. restrs. and SS energy: 8.425 (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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1191.345174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.345174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.545970 (E_RNA) where: Base-Base interactions energy: -834.607 where: short stacking energy: -334.277 Base-Backbone interact. energy: -0.362 local terms energy: -359.576757 where: bonds (distance) C4'-P energy: -67.144 bonds (distance) P-C4' energy: -74.974 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -96.698 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1000.868446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.868446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.246707 (E_RNA) where: Base-Base interactions energy: -714.692 where: short stacking energy: -273.174 Base-Backbone interact. energy: -1.618 local terms energy: -299.936338 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -69.651 Dist. restrs. and SS energy: 15.378 (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: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1465.415417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.415417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.683117 (E_RNA) where: Base-Base interactions energy: -1031.496 where: short stacking energy: -420.054 Base-Backbone interact. energy: 1.054 local terms energy: -436.240844 where: bonds (distance) C4'-P energy: -84.554 bonds (distance) P-C4' energy: -80.638 flat angles C4'-P-C4' energy: -90.185 flat angles P-C4'-P energy: -58.001 tors. eta vs tors. theta energy: -122.862 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: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1473.054114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.054114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.714703 (E_RNA) where: Base-Base interactions energy: -1029.439 where: short stacking energy: -429.540 Base-Backbone interact. energy: 2.761 local terms energy: -447.036604 where: bonds (distance) C4'-P energy: -91.146 bonds (distance) P-C4' energy: -71.455 flat angles C4'-P-C4' energy: -93.403 flat angles P-C4'-P energy: -60.223 tors. eta vs tors. theta energy: -130.810 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1413.895047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.895047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.982177 (E_RNA) where: Base-Base interactions energy: -1010.909 where: short stacking energy: -406.875 Base-Backbone interact. energy: -1.125 local terms energy: -402.947562 where: bonds (distance) C4'-P energy: -62.382 bonds (distance) P-C4' energy: -60.633 flat angles C4'-P-C4' energy: -92.474 flat angles P-C4'-P energy: -64.976 tors. eta vs tors. theta energy: -122.482 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1398.184634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.184634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.966644 (E_RNA) where: Base-Base interactions energy: -984.436 where: short stacking energy: -408.821 Base-Backbone interact. energy: -0.401 local terms energy: -417.129765 where: bonds (distance) C4'-P energy: -76.049 bonds (distance) P-C4' energy: -73.247 flat angles C4'-P-C4' energy: -89.079 flat angles P-C4'-P energy: -57.163 tors. eta vs tors. theta energy: -121.592 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: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1334.006911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.006911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.577500 (E_RNA) where: Base-Base interactions energy: -941.708 where: short stacking energy: -383.371 Base-Backbone interact. energy: -2.138 local terms energy: -392.731473 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -74.124 flat angles C4'-P-C4' energy: -78.556 flat angles P-C4'-P energy: -66.682 tors. eta vs tors. theta energy: -119.104 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1286.598379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.598379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.617080 (E_RNA) where: Base-Base interactions energy: -918.710 where: short stacking energy: -369.403 Base-Backbone interact. energy: 0.651 local terms energy: -373.558183 where: bonds (distance) C4'-P energy: -70.296 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -81.286 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -107.311 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1278.671465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.671465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.870408 (E_RNA) where: Base-Base interactions energy: -897.330 where: short stacking energy: -377.207 Base-Backbone interact. energy: -3.063 local terms energy: -383.477103 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -69.877 flat angles C4'-P-C4' energy: -83.467 flat angles P-C4'-P energy: -52.324 tors. eta vs tors. theta energy: -108.919 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1198.648579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.648579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.211672 (E_RNA) where: Base-Base interactions energy: -848.979 where: short stacking energy: -348.986 Base-Backbone interact. energy: 4.567 local terms energy: -360.799523 where: bonds (distance) C4'-P energy: -69.445 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -75.510 flat angles P-C4'-P energy: -58.105 tors. eta vs tors. theta energy: -93.377 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1131.751724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.751724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.470655 (E_RNA) where: Base-Base interactions energy: -820.762 where: short stacking energy: -322.762 Base-Backbone interact. energy: 0.146 local terms energy: -316.853974 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -72.727 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -86.193 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -996.024489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.024489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.957703 (E_RNA) where: Base-Base interactions energy: -737.289 where: short stacking energy: -282.605 Base-Backbone interact. energy: 1.351 local terms energy: -276.019394 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -67.311 Dist. restrs. and SS energy: 15.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1462.691582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.691582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.188310 (E_RNA) where: Base-Base interactions energy: -1036.648 where: short stacking energy: -434.737 Base-Backbone interact. energy: 3.951 local terms energy: -430.491405 where: bonds (distance) C4'-P energy: -75.058 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -99.974 flat angles P-C4'-P energy: -54.384 tors. eta vs tors. theta energy: -127.044 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1427.445020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.445020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.646525 (E_RNA) where: Base-Base interactions energy: -997.455 where: short stacking energy: -416.339 Base-Backbone interact. energy: -0.372 local terms energy: -435.819908 where: bonds (distance) C4'-P energy: -79.743 bonds (distance) P-C4' energy: -81.472 flat angles C4'-P-C4' energy: -95.504 flat angles P-C4'-P energy: -58.053 tors. eta vs tors. theta energy: -121.047 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1399.312577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.312577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.268970 (E_RNA) where: Base-Base interactions energy: -989.586 where: short stacking energy: -396.618 Base-Backbone interact. energy: -1.781 local terms energy: -409.902152 where: bonds (distance) C4'-P energy: -63.658 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -89.426 flat angles P-C4'-P energy: -59.255 tors. eta vs tors. theta energy: -124.687 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: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1373.937534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.937534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.038452 (E_RNA) where: Base-Base interactions energy: -968.203 where: short stacking energy: -406.875 Base-Backbone interact. energy: 2.044 local terms energy: -408.878803 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -81.009 flat angles P-C4'-P energy: -73.410 tors. eta vs tors. theta energy: -117.082 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1338.997755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.997755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.730857 (E_RNA) where: Base-Base interactions energy: -925.666 where: short stacking energy: -380.451 Base-Backbone interact. energy: -0.795 local terms energy: -416.269474 where: bonds (distance) C4'-P energy: -79.817 bonds (distance) P-C4' energy: -77.464 flat angles C4'-P-C4' energy: -82.971 flat angles P-C4'-P energy: -59.076 tors. eta vs tors. theta energy: -116.942 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: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1265.134108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.134108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.181187 (E_RNA) where: Base-Base interactions energy: -903.905 where: short stacking energy: -341.589 Base-Backbone interact. energy: 1.376 local terms energy: -365.652434 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -79.165 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -97.508 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1233.593656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.593656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.242566 (E_RNA) where: Base-Base interactions energy: -885.686 where: short stacking energy: -361.309 Base-Backbone interact. energy: 2.051 local terms energy: -353.608225 where: bonds (distance) C4'-P energy: -66.101 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -54.257 tors. eta vs tors. theta energy: -102.436 Dist. restrs. and SS energy: 3.649 (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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1200.281258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.281258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.538088 (E_RNA) where: Base-Base interactions energy: -846.999 where: short stacking energy: -314.889 Base-Backbone interact. energy: -1.866 local terms energy: -356.673084 where: bonds (distance) C4'-P energy: -63.797 bonds (distance) P-C4' energy: -70.572 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -50.676 tors. eta vs tors. theta energy: -95.541 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: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1152.768811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.768811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.581314 (E_RNA) where: Base-Base interactions energy: -823.211 where: short stacking energy: -325.604 Base-Backbone interact. energy: -4.044 local terms energy: -331.326752 where: bonds (distance) C4'-P energy: -68.563 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -72.817 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -84.595 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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -954.870796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.870796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.964459 (E_RNA) where: Base-Base interactions energy: -685.413 where: short stacking energy: -268.327 Base-Backbone interact. energy: 4.453 local terms energy: -294.004949 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -80.023 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -69.033 Dist. restrs. and SS energy: 20.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1479.475464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.475464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.714801 (E_RNA) where: Base-Base interactions energy: -1043.550 where: short stacking energy: -438.646 Base-Backbone interact. energy: 4.188 local terms energy: -442.352658 where: bonds (distance) C4'-P energy: -82.926 bonds (distance) P-C4' energy: -80.952 flat angles C4'-P-C4' energy: -89.413 flat angles P-C4'-P energy: -63.457 tors. eta vs tors. theta energy: -125.604 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: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1427.077402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.077402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.484480 (E_RNA) where: Base-Base interactions energy: -994.820 where: short stacking energy: -393.535 Base-Backbone interact. energy: -3.519 local terms energy: -431.145420 where: bonds (distance) C4'-P energy: -77.469 bonds (distance) P-C4' energy: -78.063 flat angles C4'-P-C4' energy: -93.830 flat angles P-C4'-P energy: -66.592 tors. eta vs tors. theta energy: -115.192 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1418.182635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.182635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.319820 (E_RNA) where: Base-Base interactions energy: -998.588 where: short stacking energy: -411.921 Base-Backbone interact. energy: -1.963 local terms energy: -418.769287 where: bonds (distance) C4'-P energy: -74.602 bonds (distance) P-C4' energy: -76.391 flat angles C4'-P-C4' energy: -83.310 flat angles P-C4'-P energy: -55.498 tors. eta vs tors. theta energy: -128.967 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1362.521557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.521557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.400582 (E_RNA) where: Base-Base interactions energy: -959.989 where: short stacking energy: -383.195 Base-Backbone interact. energy: -0.702 local terms energy: -404.708827 where: bonds (distance) C4'-P energy: -66.999 bonds (distance) P-C4' energy: -74.589 flat angles C4'-P-C4' energy: -83.636 flat angles P-C4'-P energy: -70.064 tors. eta vs tors. theta energy: -109.421 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1321.501059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.501059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.693500 (E_RNA) where: Base-Base interactions energy: -956.067 where: short stacking energy: -390.044 Base-Backbone interact. energy: -0.933 local terms energy: -366.693479 where: bonds (distance) C4'-P energy: -71.177 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -82.058 flat angles P-C4'-P energy: -58.220 tors. eta vs tors. theta energy: -95.558 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1269.387125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.387125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.941234 (E_RNA) where: Base-Base interactions energy: -903.238 where: short stacking energy: -375.961 Base-Backbone interact. energy: 0.912 local terms energy: -373.615159 where: bonds (distance) C4'-P energy: -68.754 bonds (distance) P-C4' energy: -66.701 flat angles C4'-P-C4' energy: -80.346 flat angles P-C4'-P energy: -57.104 tors. eta vs tors. theta energy: -100.710 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1219.462092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.462092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.649435 (E_RNA) where: Base-Base interactions energy: -859.286 where: short stacking energy: -345.782 Base-Backbone interact. energy: -2.374 local terms energy: -364.990025 where: bonds (distance) C4'-P energy: -62.088 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -88.603 flat angles P-C4'-P energy: -57.131 tors. eta vs tors. theta energy: -93.955 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1221.890357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.890357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.397841 (E_RNA) where: Base-Base interactions energy: -883.992 where: short stacking energy: -339.194 Base-Backbone interact. energy: -2.137 local terms energy: -341.268896 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -67.626 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -99.969 Dist. restrs. and SS energy: 5.507 (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: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1135.892835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.892835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.252533 (E_RNA) where: Base-Base interactions energy: -828.298 where: short stacking energy: -337.045 Base-Backbone interact. energy: 0.158 local terms energy: -320.112936 where: bonds (distance) C4'-P energy: -66.276 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -56.604 tors. eta vs tors. theta energy: -88.888 Dist. restrs. and SS energy: 12.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -995.514804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.514804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.162037 (E_RNA) where: Base-Base interactions energy: -725.383 where: short stacking energy: -277.854 Base-Backbone interact. energy: -1.168 local terms energy: -289.610924 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -46.906 tors. eta vs tors. theta energy: -69.240 Dist. restrs. and SS energy: 20.647 (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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1492.882935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.882935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.044307 (E_RNA) where: Base-Base interactions energy: -1061.453 where: short stacking energy: -440.825 Base-Backbone interact. energy: 2.625 local terms energy: -436.215553 where: bonds (distance) C4'-P energy: -78.445 bonds (distance) P-C4' energy: -83.139 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -61.031 tors. eta vs tors. theta energy: -129.113 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1415.468380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.468380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.944812 (E_RNA) where: Base-Base interactions energy: -1001.130 where: short stacking energy: -417.325 Base-Backbone interact. energy: -3.898 local terms energy: -412.915995 where: bonds (distance) C4'-P energy: -68.068 bonds (distance) P-C4' energy: -85.285 flat angles C4'-P-C4' energy: -77.737 flat angles P-C4'-P energy: -63.434 tors. eta vs tors. theta energy: -118.392 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1427.396275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.396275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.428995 (E_RNA) where: Base-Base interactions energy: -1017.642 where: short stacking energy: -414.917 Base-Backbone interact. energy: -0.922 local terms energy: -410.865569 where: bonds (distance) C4'-P energy: -73.092 bonds (distance) P-C4' energy: -70.992 flat angles C4'-P-C4' energy: -83.615 flat angles P-C4'-P energy: -62.185 tors. eta vs tors. theta energy: -120.980 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1343.408418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.408418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.625922 (E_RNA) where: Base-Base interactions energy: -968.188 where: short stacking energy: -389.293 Base-Backbone interact. energy: -1.514 local terms energy: -376.923974 where: bonds (distance) C4'-P energy: -68.161 bonds (distance) P-C4' energy: -70.571 flat angles C4'-P-C4' energy: -83.246 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -107.684 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1302.979734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.979734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.002792 (E_RNA) where: Base-Base interactions energy: -930.258 where: short stacking energy: -372.625 Base-Backbone interact. energy: -0.572 local terms energy: -374.172462 where: bonds (distance) C4'-P energy: -69.327 bonds (distance) P-C4' energy: -77.526 flat angles C4'-P-C4' energy: -77.263 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -99.272 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1272.873093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.873093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.510070 (E_RNA) where: Base-Base interactions energy: -916.617 where: short stacking energy: -373.983 Base-Backbone interact. energy: -2.299 local terms energy: -359.594376 where: bonds (distance) C4'-P energy: -59.891 bonds (distance) P-C4' energy: -72.114 flat angles C4'-P-C4' energy: -78.765 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -101.277 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1242.983598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.983598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.875977 (E_RNA) where: Base-Base interactions energy: -897.903 where: short stacking energy: -352.076 Base-Backbone interact. energy: -0.736 local terms energy: -347.237026 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -76.299 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -87.530 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1189.727239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.727239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.340985 (E_RNA) where: Base-Base interactions energy: -859.135 where: short stacking energy: -348.939 Base-Backbone interact. energy: 3.181 local terms energy: -338.386928 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -79.529 flat angles P-C4'-P energy: -47.734 tors. eta vs tors. theta energy: -96.361 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1145.235240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.235240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.388981 (E_RNA) where: Base-Base interactions energy: -821.516 where: short stacking energy: -309.370 Base-Backbone interact. energy: -4.164 local terms energy: -325.709282 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -66.597 flat angles C4'-P-C4' energy: -67.133 flat angles P-C4'-P energy: -49.037 tors. eta vs tors. theta energy: -89.894 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -998.242860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.242860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.437258 (E_RNA) where: Base-Base interactions energy: -705.182 where: short stacking energy: -277.380 Base-Backbone interact. energy: 2.308 local terms energy: -303.563238 where: bonds (distance) C4'-P energy: -68.539 bonds (distance) P-C4' energy: -72.534 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1502.805036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.805036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.646546 (E_RNA) where: Base-Base interactions energy: -1069.148 where: short stacking energy: -432.751 Base-Backbone interact. energy: 5.693 local terms energy: -442.191745 where: bonds (distance) C4'-P energy: -82.697 bonds (distance) P-C4' energy: -82.331 flat angles C4'-P-C4' energy: -95.607 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -121.341 Dist. restrs. and SS energy: 2.842 (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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1434.618569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.618569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.283940 (E_RNA) where: Base-Base interactions energy: -1022.463 where: short stacking energy: -411.396 Base-Backbone interact. energy: 1.638 local terms energy: -416.459190 where: bonds (distance) C4'-P energy: -78.315 bonds (distance) P-C4' energy: -75.618 flat angles C4'-P-C4' energy: -83.198 flat angles P-C4'-P energy: -55.416 tors. eta vs tors. theta energy: -123.912 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: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1416.553237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.553237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.524805 (E_RNA) where: Base-Base interactions energy: -1004.640 where: short stacking energy: -406.582 Base-Backbone interact. energy: -2.860 local terms energy: -412.024290 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -71.600 flat angles C4'-P-C4' energy: -91.871 flat angles P-C4'-P energy: -57.263 tors. eta vs tors. theta energy: -125.043 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: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1337.598069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.598069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.398104 (E_RNA) where: Base-Base interactions energy: -977.043 where: short stacking energy: -385.957 Base-Backbone interact. energy: -1.840 local terms energy: -360.514540 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -68.789 flat angles P-C4'-P energy: -61.454 tors. eta vs tors. theta energy: -107.674 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: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1290.750529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.750529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.173205 (E_RNA) where: Base-Base interactions energy: -924.889 where: short stacking energy: -391.139 Base-Backbone interact. energy: -2.164 local terms energy: -367.120523 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -72.496 flat angles C4'-P-C4' energy: -83.126 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -107.380 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1273.226679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.226679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.760640 (E_RNA) where: Base-Base interactions energy: -915.989 where: short stacking energy: -389.482 Base-Backbone interact. energy: -2.643 local terms energy: -358.128264 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -72.863 flat angles C4'-P-C4' energy: -72.413 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -110.348 Dist. restrs. and SS energy: 3.534 (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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1234.432093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.432093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.542071 (E_RNA) where: Base-Base interactions energy: -883.214 where: short stacking energy: -349.802 Base-Backbone interact. energy: -1.045 local terms energy: -352.282507 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -75.916 flat angles C4'-P-C4' energy: -77.843 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -93.307 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1195.159501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.159501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.742634 (E_RNA) where: Base-Base interactions energy: -874.952 where: short stacking energy: -350.541 Base-Backbone interact. energy: 4.386 local terms energy: -330.176973 where: bonds (distance) C4'-P energy: -70.755 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -83.465 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -84.796 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1133.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.925399 (E_RNA) where: Base-Base interactions energy: -813.270 where: short stacking energy: -307.631 Base-Backbone interact. energy: 0.180 local terms energy: -324.835273 where: bonds (distance) C4'-P energy: -68.024 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -50.016 tors. eta vs tors. theta energy: -91.500 Dist. restrs. and SS energy: 4.457 (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: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -999.601969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.601969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.458689 (E_RNA) where: Base-Base interactions energy: -727.617 where: short stacking energy: -290.630 Base-Backbone interact. energy: 0.916 local terms energy: -282.757554 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -71.657 Dist. restrs. and SS energy: 9.857 (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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1498.659725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.659725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.953764 (E_RNA) where: Base-Base interactions energy: -1058.615 where: short stacking energy: -438.527 Base-Backbone interact. energy: 10.299 local terms energy: -452.638454 where: bonds (distance) C4'-P energy: -67.910 bonds (distance) P-C4' energy: -83.746 flat angles C4'-P-C4' energy: -98.104 flat angles P-C4'-P energy: -70.967 tors. eta vs tors. theta energy: -131.911 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: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1446.841746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.841746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.472648 (E_RNA) where: Base-Base interactions energy: -1018.371 where: short stacking energy: -421.962 Base-Backbone interact. energy: -0.742 local terms energy: -429.359949 where: bonds (distance) C4'-P energy: -75.738 bonds (distance) P-C4' energy: -91.194 flat angles C4'-P-C4' energy: -85.182 flat angles P-C4'-P energy: -56.303 tors. eta vs tors. theta energy: -120.943 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1395.119601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.119601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.700500 (E_RNA) where: Base-Base interactions energy: -998.264 where: short stacking energy: -389.714 Base-Backbone interact. energy: 0.337 local terms energy: -400.773046 where: bonds (distance) C4'-P energy: -68.002 bonds (distance) P-C4' energy: -78.754 flat angles C4'-P-C4' energy: -85.147 flat angles P-C4'-P energy: -60.750 tors. eta vs tors. theta energy: -108.120 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1352.665893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.665893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.491675 (E_RNA) where: Base-Base interactions energy: -967.731 where: short stacking energy: -387.246 Base-Backbone interact. energy: -2.683 local terms energy: -384.077566 where: bonds (distance) C4'-P energy: -70.007 bonds (distance) P-C4' energy: -70.200 flat angles C4'-P-C4' energy: -77.994 flat angles P-C4'-P energy: -50.796 tors. eta vs tors. theta energy: -115.081 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: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1313.542747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.542747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.593450 (E_RNA) where: Base-Base interactions energy: -918.364 where: short stacking energy: -360.916 Base-Backbone interact. energy: -1.633 local terms energy: -394.596647 where: bonds (distance) C4'-P energy: -68.646 bonds (distance) P-C4' energy: -75.709 flat angles C4'-P-C4' energy: -81.504 flat angles P-C4'-P energy: -57.045 tors. eta vs tors. theta energy: -111.693 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: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1259.558327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.558327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.037107 (E_RNA) where: Base-Base interactions energy: -902.432 where: short stacking energy: -368.444 Base-Backbone interact. energy: 0.647 local terms energy: -363.252132 where: bonds (distance) C4'-P energy: -58.990 bonds (distance) P-C4' energy: -67.531 flat angles C4'-P-C4' energy: -86.055 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -104.356 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: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1241.731936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.731936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.448018 (E_RNA) where: Base-Base interactions energy: -893.402 where: short stacking energy: -370.861 Base-Backbone interact. energy: 1.232 local terms energy: -352.277774 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -72.400 flat angles C4'-P-C4' energy: -68.351 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -106.541 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: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1191.956848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.956848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.378484 (E_RNA) where: Base-Base interactions energy: -857.566 where: short stacking energy: -331.748 Base-Backbone interact. energy: 5.220 local terms energy: -344.032671 where: bonds (distance) C4'-P energy: -62.602 bonds (distance) P-C4' energy: -74.607 flat angles C4'-P-C4' energy: -78.461 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -89.754 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: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1155.818378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.818378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.394297 (E_RNA) where: Base-Base interactions energy: -826.370 where: short stacking energy: -329.030 Base-Backbone interact. energy: 5.911 local terms energy: -343.935254 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -73.431 flat angles P-C4'-P energy: -53.269 tors. eta vs tors. theta energy: -95.761 Dist. restrs. and SS energy: 8.576 (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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -991.700217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.700217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.554568 (E_RNA) where: Base-Base interactions energy: -736.874 where: short stacking energy: -293.713 Base-Backbone interact. energy: -1.269 local terms energy: -276.411051 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -67.634 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: 22.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1491.816859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.816859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.588635 (E_RNA) where: Base-Base interactions energy: -1063.196 where: short stacking energy: -435.704 Base-Backbone interact. energy: 4.979 local terms energy: -437.372048 where: bonds (distance) C4'-P energy: -83.149 bonds (distance) P-C4' energy: -86.795 flat angles C4'-P-C4' energy: -82.654 flat angles P-C4'-P energy: -59.853 tors. eta vs tors. theta energy: -124.920 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1430.443812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.443812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.967198 (E_RNA) where: Base-Base interactions energy: -1033.424 where: short stacking energy: -411.290 Base-Backbone interact. energy: 3.772 local terms energy: -405.315089 where: bonds (distance) C4'-P energy: -80.514 bonds (distance) P-C4' energy: -71.846 flat angles C4'-P-C4' energy: -83.916 flat angles P-C4'-P energy: -52.655 tors. eta vs tors. theta energy: -116.383 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: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1426.487072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.487072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.008130 (E_RNA) where: Base-Base interactions energy: -1001.321 where: short stacking energy: -419.722 Base-Backbone interact. energy: -2.237 local terms energy: -427.450151 where: bonds (distance) C4'-P energy: -73.580 bonds (distance) P-C4' energy: -81.934 flat angles C4'-P-C4' energy: -86.088 flat angles P-C4'-P energy: -58.162 tors. eta vs tors. theta energy: -127.686 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1339.086984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.086984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.038056 (E_RNA) where: Base-Base interactions energy: -945.335 where: short stacking energy: -385.044 Base-Backbone interact. energy: -1.682 local terms energy: -394.021227 where: bonds (distance) C4'-P energy: -67.476 bonds (distance) P-C4' energy: -79.480 flat angles C4'-P-C4' energy: -77.920 flat angles P-C4'-P energy: -58.072 tors. eta vs tors. theta energy: -111.074 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1321.813305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.813305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.031056 (E_RNA) where: Base-Base interactions energy: -935.542 where: short stacking energy: -384.229 Base-Backbone interact. energy: 2.339 local terms energy: -393.828021 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -69.393 flat angles C4'-P-C4' energy: -81.515 flat angles P-C4'-P energy: -56.274 tors. eta vs tors. theta energy: -119.719 Dist. restrs. and SS energy: 5.218 (S_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: 317 Temperature: 1.150000 Total energy: -1288.691311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.691311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.078903 (E_RNA) where: Base-Base interactions energy: -919.830 where: short stacking energy: -380.409 Base-Backbone interact. energy: -1.258 local terms energy: -371.991141 where: bonds (distance) C4'-P energy: -64.547 bonds (distance) P-C4' energy: -73.985 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -108.340 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1226.929028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.929028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.171538 (E_RNA) where: Base-Base interactions energy: -879.079 where: short stacking energy: -358.381 Base-Backbone interact. energy: 1.589 local terms energy: -353.682018 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -77.252 flat angles P-C4'-P energy: -52.190 tors. eta vs tors. theta energy: -98.382 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1199.660100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.660100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.633203 (E_RNA) where: Base-Base interactions energy: -840.222 where: short stacking energy: -349.986 Base-Backbone interact. energy: 0.864 local terms energy: -364.274960 where: bonds (distance) C4'-P energy: -74.232 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -82.747 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -101.017 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: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1095.562289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.562289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.259937 (E_RNA) where: Base-Base interactions energy: -774.697 where: short stacking energy: -291.179 Base-Backbone interact. energy: -2.884 local terms energy: -321.678841 where: bonds (distance) C4'-P energy: -61.841 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -61.289 tors. eta vs tors. theta energy: -77.881 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1006.111777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.111777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.626880 (E_RNA) where: Base-Base interactions energy: -744.997 where: short stacking energy: -302.670 Base-Backbone interact. energy: -0.216 local terms energy: -277.413875 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: 16.515 (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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1482.059704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.059704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.246931 (E_RNA) where: Base-Base interactions energy: -1052.416 where: short stacking energy: -420.844 Base-Backbone interact. energy: 2.482 local terms energy: -434.313179 where: bonds (distance) C4'-P energy: -76.553 bonds (distance) P-C4' energy: -80.109 flat angles C4'-P-C4' energy: -92.296 flat angles P-C4'-P energy: -60.402 tors. eta vs tors. theta energy: -124.954 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1430.768947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.768947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.111431 (E_RNA) where: Base-Base interactions energy: -1007.009 where: short stacking energy: -398.990 Base-Backbone interact. energy: -2.491 local terms energy: -424.612028 where: bonds (distance) C4'-P energy: -77.929 bonds (distance) P-C4' energy: -80.792 flat angles C4'-P-C4' energy: -88.626 flat angles P-C4'-P energy: -63.015 tors. eta vs tors. theta energy: -114.249 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: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1399.832907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.832907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.623012 (E_RNA) where: Base-Base interactions energy: -986.258 where: short stacking energy: -399.785 Base-Backbone interact. energy: 2.711 local terms energy: -418.075405 where: bonds (distance) C4'-P energy: -71.754 bonds (distance) P-C4' energy: -83.159 flat angles C4'-P-C4' energy: -82.802 flat angles P-C4'-P energy: -60.355 tors. eta vs tors. theta energy: -120.005 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1318.997050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.997050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.743948 (E_RNA) where: Base-Base interactions energy: -918.789 where: short stacking energy: -378.207 Base-Backbone interact. energy: -2.543 local terms energy: -400.412460 where: bonds (distance) C4'-P energy: -66.600 bonds (distance) P-C4' energy: -83.250 flat angles C4'-P-C4' energy: -84.989 flat angles P-C4'-P energy: -59.135 tors. eta vs tors. theta energy: -106.438 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: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1345.649920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.649920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.028137 (E_RNA) where: Base-Base interactions energy: -955.723 where: short stacking energy: -371.883 Base-Backbone interact. energy: -0.965 local terms energy: -391.339842 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -87.126 flat angles P-C4'-P energy: -65.204 tors. eta vs tors. theta energy: -111.669 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1265.290702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.290702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.730629 (E_RNA) where: Base-Base interactions energy: -893.859 where: short stacking energy: -363.729 Base-Backbone interact. energy: -0.698 local terms energy: -381.173659 where: bonds (distance) C4'-P energy: -70.458 bonds (distance) P-C4' energy: -68.283 flat angles C4'-P-C4' energy: -78.709 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -112.121 Dist. restrs. and SS energy: 10.440 (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: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1211.656075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.656075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.795049 (E_RNA) where: Base-Base interactions energy: -869.450 where: short stacking energy: -351.307 Base-Backbone interact. energy: -1.539 local terms energy: -344.806153 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -71.814 flat angles C4'-P-C4' energy: -82.247 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -97.500 Dist. restrs. and SS energy: 4.139 (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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1196.188860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.188860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.742933 (E_RNA) where: Base-Base interactions energy: -879.268 where: short stacking energy: -354.491 Base-Backbone interact. energy: -0.321 local terms energy: -323.153322 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -78.745 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -92.186 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1122.484174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.484174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.181919 (E_RNA) where: Base-Base interactions energy: -805.402 where: short stacking energy: -305.222 Base-Backbone interact. energy: -0.353 local terms energy: -324.426662 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -50.284 tors. eta vs tors. theta energy: -85.206 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -993.115967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.115967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.785296 (E_RNA) where: Base-Base interactions energy: -710.494 where: short stacking energy: -293.462 Base-Backbone interact. energy: 2.748 local terms energy: -296.039451 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -64.102 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -70.668 Dist. restrs. and SS energy: 10.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1499.330811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.330811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.446115 (E_RNA) where: Base-Base interactions energy: -1063.387 where: short stacking energy: -431.787 Base-Backbone interact. energy: 3.531 local terms energy: -441.590196 where: bonds (distance) C4'-P energy: -85.331 bonds (distance) P-C4' energy: -77.348 flat angles C4'-P-C4' energy: -84.795 flat angles P-C4'-P energy: -66.375 tors. eta vs tors. theta energy: -127.741 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: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1433.528548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.528548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.814132 (E_RNA) where: Base-Base interactions energy: -1013.610 where: short stacking energy: -415.834 Base-Backbone interact. energy: -0.912 local terms energy: -421.291750 where: bonds (distance) C4'-P energy: -76.825 bonds (distance) P-C4' energy: -77.493 flat angles C4'-P-C4' energy: -90.414 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -123.490 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: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1430.413198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.413198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.422244 (E_RNA) where: Base-Base interactions energy: -1022.212 where: short stacking energy: -405.108 Base-Backbone interact. energy: 1.973 local terms energy: -413.183401 where: bonds (distance) C4'-P energy: -76.102 bonds (distance) P-C4' energy: -65.758 flat angles C4'-P-C4' energy: -86.140 flat angles P-C4'-P energy: -64.109 tors. eta vs tors. theta energy: -121.075 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: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1362.804030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.804030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.547496 (E_RNA) where: Base-Base interactions energy: -967.300 where: short stacking energy: -393.886 Base-Backbone interact. energy: -1.090 local terms energy: -395.156828 where: bonds (distance) C4'-P energy: -64.787 bonds (distance) P-C4' energy: -74.940 flat angles C4'-P-C4' energy: -81.161 flat angles P-C4'-P energy: -63.497 tors. eta vs tors. theta energy: -110.772 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1332.247445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.247445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.628999 (E_RNA) where: Base-Base interactions energy: -945.637 where: short stacking energy: -376.758 Base-Backbone interact. energy: 2.354 local terms energy: -392.345703 where: bonds (distance) C4'-P energy: -64.052 bonds (distance) P-C4' energy: -72.011 flat angles C4'-P-C4' energy: -84.916 flat angles P-C4'-P energy: -56.391 tors. eta vs tors. theta energy: -114.977 Dist. restrs. and SS energy: 3.382 (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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1266.017206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.017206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.855522 (E_RNA) where: Base-Base interactions energy: -895.601 where: short stacking energy: -364.643 Base-Backbone interact. energy: -1.421 local terms energy: -371.833634 where: bonds (distance) C4'-P energy: -61.655 bonds (distance) P-C4' energy: -76.469 flat angles C4'-P-C4' energy: -77.257 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: -100.399 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1256.088158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.088158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.877672 (E_RNA) where: Base-Base interactions energy: -895.974 where: short stacking energy: -371.634 Base-Backbone interact. energy: -1.390 local terms energy: -364.514523 where: bonds (distance) C4'-P energy: -58.639 bonds (distance) P-C4' energy: -82.696 flat angles C4'-P-C4' energy: -77.237 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -102.542 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: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1213.470053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.470053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.041177 (E_RNA) where: Base-Base interactions energy: -855.544 where: short stacking energy: -340.590 Base-Backbone interact. energy: 0.378 local terms energy: -364.875138 where: bonds (distance) C4'-P energy: -65.605 bonds (distance) P-C4' energy: -69.487 flat angles C4'-P-C4' energy: -79.498 flat angles P-C4'-P energy: -50.768 tors. eta vs tors. theta energy: -99.517 Dist. restrs. and SS energy: 6.571 (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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1129.322112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.322112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.808688 (E_RNA) where: Base-Base interactions energy: -801.854 where: short stacking energy: -315.827 Base-Backbone interact. energy: 0.610 local terms energy: -338.564352 where: bonds (distance) C4'-P energy: -63.533 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -76.382 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -97.950 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -958.486360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.486360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.686223 (E_RNA) where: Base-Base interactions energy: -705.065 where: short stacking energy: -270.253 Base-Backbone interact. energy: 1.822 local terms energy: -277.443084 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -67.852 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 22.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1476.327119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.327119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.874520 (E_RNA) where: Base-Base interactions energy: -1056.568 where: short stacking energy: -426.110 Base-Backbone interact. energy: 3.221 local terms energy: -425.527071 where: bonds (distance) C4'-P energy: -64.271 bonds (distance) P-C4' energy: -80.349 flat angles C4'-P-C4' energy: -99.744 flat angles P-C4'-P energy: -58.494 tors. eta vs tors. theta energy: -122.669 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: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1444.653104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.653104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.496834 (E_RNA) where: Base-Base interactions energy: -1035.601 where: short stacking energy: -426.860 Base-Backbone interact. energy: -2.490 local terms energy: -409.406188 where: bonds (distance) C4'-P energy: -69.292 bonds (distance) P-C4' energy: -74.972 flat angles C4'-P-C4' energy: -84.045 flat angles P-C4'-P energy: -61.212 tors. eta vs tors. theta energy: -119.885 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1439.822935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.822935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.112277 (E_RNA) where: Base-Base interactions energy: -1022.176 where: short stacking energy: -414.023 Base-Backbone interact. energy: 0.443 local terms energy: -421.379447 where: bonds (distance) C4'-P energy: -71.746 bonds (distance) P-C4' energy: -71.807 flat angles C4'-P-C4' energy: -85.546 flat angles P-C4'-P energy: -64.059 tors. eta vs tors. theta energy: -128.221 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1360.864339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.864339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.826036 (E_RNA) where: Base-Base interactions energy: -975.671 where: short stacking energy: -401.142 Base-Backbone interact. energy: 2.533 local terms energy: -389.688077 where: bonds (distance) C4'-P energy: -71.072 bonds (distance) P-C4' energy: -67.270 flat angles C4'-P-C4' energy: -80.354 flat angles P-C4'-P energy: -55.971 tors. eta vs tors. theta energy: -115.022 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1313.350402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.350402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.699620 (E_RNA) where: Base-Base interactions energy: -926.944 where: short stacking energy: -387.135 Base-Backbone interact. energy: -0.776 local terms energy: -388.979366 where: bonds (distance) C4'-P energy: -66.658 bonds (distance) P-C4' energy: -81.833 flat angles C4'-P-C4' energy: -84.544 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -108.824 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: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1278.497908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.497908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.644231 (E_RNA) where: Base-Base interactions energy: -919.988 where: short stacking energy: -382.468 Base-Backbone interact. energy: -0.895 local terms energy: -360.761650 where: bonds (distance) C4'-P energy: -71.088 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -69.612 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -120.784 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1268.526263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.526263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.703672 (E_RNA) where: Base-Base interactions energy: -914.550 where: short stacking energy: -384.046 Base-Backbone interact. energy: 1.797 local terms energy: -359.950910 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -83.945 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -106.678 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1234.573730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.573730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.063676 (E_RNA) where: Base-Base interactions energy: -894.158 where: short stacking energy: -347.518 Base-Backbone interact. energy: -1.707 local terms energy: -346.198933 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -75.832 flat angles C4'-P-C4' energy: -80.965 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -95.637 Dist. restrs. and SS energy: 7.490 (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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1142.746220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.746220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.530529 (E_RNA) where: Base-Base interactions energy: -825.461 where: short stacking energy: -318.179 Base-Backbone interact. energy: -0.068 local terms energy: -320.001419 where: bonds (distance) C4'-P energy: -72.406 bonds (distance) P-C4' energy: -58.754 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -89.027 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -987.840096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.840096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.095612 (E_RNA) where: Base-Base interactions energy: -704.681 where: short stacking energy: -285.465 Base-Backbone interact. energy: 6.055 local terms energy: -308.469245 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -74.093 flat angles C4'-P-C4' energy: -66.526 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: 19.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1472.562538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.562538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.582954 (E_RNA) where: Base-Base interactions energy: -1050.559 where: short stacking energy: -436.531 Base-Backbone interact. energy: 5.076 local terms energy: -430.100913 where: bonds (distance) C4'-P energy: -74.988 bonds (distance) P-C4' energy: -74.120 flat angles C4'-P-C4' energy: -85.027 flat angles P-C4'-P energy: -64.585 tors. eta vs tors. theta energy: -131.381 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: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1473.627441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.627441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.739056 (E_RNA) where: Base-Base interactions energy: -1037.700 where: short stacking energy: -440.691 Base-Backbone interact. energy: -1.441 local terms energy: -439.598072 where: bonds (distance) C4'-P energy: -82.663 bonds (distance) P-C4' energy: -77.090 flat angles C4'-P-C4' energy: -94.274 flat angles P-C4'-P energy: -59.906 tors. eta vs tors. theta energy: -125.665 Dist. restrs. and SS energy: 5.112 (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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1416.484628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.484628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.966382 (E_RNA) where: Base-Base interactions energy: -989.284 where: short stacking energy: -404.207 Base-Backbone interact. energy: -0.789 local terms energy: -428.893094 where: bonds (distance) C4'-P energy: -84.653 bonds (distance) P-C4' energy: -83.375 flat angles C4'-P-C4' energy: -87.435 flat angles P-C4'-P energy: -55.937 tors. eta vs tors. theta energy: -117.493 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1350.124032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.124032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.598899 (E_RNA) where: Base-Base interactions energy: -983.260 where: short stacking energy: -397.449 Base-Backbone interact. energy: 9.415 local terms energy: -377.753591 where: bonds (distance) C4'-P energy: -59.437 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -88.451 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -111.992 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1334.233777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.233777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.888115 (E_RNA) where: Base-Base interactions energy: -943.762 where: short stacking energy: -382.652 Base-Backbone interact. energy: -3.822 local terms energy: -391.303814 where: bonds (distance) C4'-P energy: -84.202 bonds (distance) P-C4' energy: -74.388 flat angles C4'-P-C4' energy: -66.320 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -122.361 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1299.669790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.669790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.017033 (E_RNA) where: Base-Base interactions energy: -907.574 where: short stacking energy: -364.683 Base-Backbone interact. energy: -2.333 local terms energy: -392.109531 where: bonds (distance) C4'-P energy: -74.519 bonds (distance) P-C4' energy: -64.712 flat angles C4'-P-C4' energy: -88.737 flat angles P-C4'-P energy: -55.888 tors. eta vs tors. theta energy: -108.253 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1268.417408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.417408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.071278 (E_RNA) where: Base-Base interactions energy: -902.851 where: short stacking energy: -349.531 Base-Backbone interact. energy: -0.714 local terms energy: -367.506564 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -72.461 flat angles C4'-P-C4' energy: -74.466 flat angles P-C4'-P energy: -56.925 tors. eta vs tors. theta energy: -106.620 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1174.914290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.914290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.885946 (E_RNA) where: Base-Base interactions energy: -848.640 where: short stacking energy: -330.541 Base-Backbone interact. energy: 1.189 local terms energy: -333.435033 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -50.795 tors. eta vs tors. theta energy: -88.340 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1203.652878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.652878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.098745 (E_RNA) where: Base-Base interactions energy: -864.361 where: short stacking energy: -349.487 Base-Backbone interact. energy: -2.138 local terms energy: -340.600271 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -83.753 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -95.384 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -980.825822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.825822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.025752 (E_RNA) where: Base-Base interactions energy: -692.781 where: short stacking energy: -280.576 Base-Backbone interact. energy: 4.378 local terms energy: -312.623012 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -73.737 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -55.345 tors. eta vs tors. theta energy: -75.809 Dist. restrs. and SS energy: 20.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1473.331682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.331682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.580555 (E_RNA) where: Base-Base interactions energy: -1045.872 where: short stacking energy: -447.885 Base-Backbone interact. energy: 2.028 local terms energy: -433.736706 where: bonds (distance) C4'-P energy: -82.952 bonds (distance) P-C4' energy: -81.502 flat angles C4'-P-C4' energy: -86.663 flat angles P-C4'-P energy: -55.418 tors. eta vs tors. theta energy: -127.201 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1454.594116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.594116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.074386 (E_RNA) where: Base-Base interactions energy: -1033.539 where: short stacking energy: -421.796 Base-Backbone interact. energy: 6.736 local terms energy: -428.271891 where: bonds (distance) C4'-P energy: -74.461 bonds (distance) P-C4' energy: -71.919 flat angles C4'-P-C4' energy: -92.880 flat angles P-C4'-P energy: -66.379 tors. eta vs tors. theta energy: -122.633 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1412.359493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.359493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.234491 (E_RNA) where: Base-Base interactions energy: -992.088 where: short stacking energy: -405.349 Base-Backbone interact. energy: -2.823 local terms energy: -420.323960 where: bonds (distance) C4'-P energy: -70.319 bonds (distance) P-C4' energy: -75.770 flat angles C4'-P-C4' energy: -85.240 flat angles P-C4'-P energy: -66.331 tors. eta vs tors. theta energy: -122.665 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: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1321.040963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.040963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.623721 (E_RNA) where: Base-Base interactions energy: -933.607 where: short stacking energy: -361.603 Base-Backbone interact. energy: -0.693 local terms energy: -391.323910 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -76.065 flat angles C4'-P-C4' energy: -88.746 flat angles P-C4'-P energy: -61.086 tors. eta vs tors. theta energy: -99.432 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1318.657018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.657018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.852798 (E_RNA) where: Base-Base interactions energy: -957.859 where: short stacking energy: -397.789 Base-Backbone interact. energy: 1.462 local terms energy: -365.455123 where: bonds (distance) C4'-P energy: -73.447 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -72.411 flat angles P-C4'-P energy: -52.185 tors. eta vs tors. theta energy: -120.567 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1299.527146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.527146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.731579 (E_RNA) where: Base-Base interactions energy: -917.096 where: short stacking energy: -368.540 Base-Backbone interact. energy: -1.958 local terms energy: -381.677677 where: bonds (distance) C4'-P energy: -77.379 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -83.493 flat angles P-C4'-P energy: -60.383 tors. eta vs tors. theta energy: -103.078 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1191.759756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.759756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.111913 (E_RNA) where: Base-Base interactions energy: -852.363 where: short stacking energy: -326.916 Base-Backbone interact. energy: -0.464 local terms energy: -348.284470 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -84.635 flat angles P-C4'-P energy: -50.496 tors. eta vs tors. theta energy: -92.865 Dist. restrs. and SS energy: 9.352 (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: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1197.702820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.702820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.127203 (E_RNA) where: Base-Base interactions energy: -862.378 where: short stacking energy: -347.641 Base-Backbone interact. energy: 5.516 local terms energy: -344.264296 where: bonds (distance) C4'-P energy: -61.078 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -76.400 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -107.961 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1190.091578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.091578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.563912 (E_RNA) where: Base-Base interactions energy: -846.755 where: short stacking energy: -325.124 Base-Backbone interact. energy: -2.231 local terms energy: -344.578255 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -75.514 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -88.058 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -974.430479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.430479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.736212 (E_RNA) where: Base-Base interactions energy: -679.821 where: short stacking energy: -275.037 Base-Backbone interact. energy: 2.049 local terms energy: -314.963624 where: bonds (distance) C4'-P energy: -68.511 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -75.015 Dist. restrs. and SS energy: 18.306 (S_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: 323 Temperature: 0.900000 Total energy: -1476.488576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.488576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.897029 (E_RNA) where: Base-Base interactions energy: -1045.772 where: short stacking energy: -432.390 Base-Backbone interact. energy: 1.094 local terms energy: -436.219557 where: bonds (distance) C4'-P energy: -77.081 bonds (distance) P-C4' energy: -76.787 flat angles C4'-P-C4' energy: -94.653 flat angles P-C4'-P energy: -61.874 tors. eta vs tors. theta energy: -125.825 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: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1471.299570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.299570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.530457 (E_RNA) where: Base-Base interactions energy: -1035.586 where: short stacking energy: -424.378 Base-Backbone interact. energy: -2.161 local terms energy: -435.782878 where: bonds (distance) C4'-P energy: -82.801 bonds (distance) P-C4' energy: -71.946 flat angles C4'-P-C4' energy: -91.517 flat angles P-C4'-P energy: -55.796 tors. eta vs tors. theta energy: -133.723 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1420.286043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.286043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.410223 (E_RNA) where: Base-Base interactions energy: -1011.602 where: short stacking energy: -417.209 Base-Backbone interact. energy: -2.861 local terms energy: -408.946462 where: bonds (distance) C4'-P energy: -71.402 bonds (distance) P-C4' energy: -71.822 flat angles C4'-P-C4' energy: -83.516 flat angles P-C4'-P energy: -57.723 tors. eta vs tors. theta energy: -124.484 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1339.411321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.411321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.291123 (E_RNA) where: Base-Base interactions energy: -944.714 where: short stacking energy: -380.623 Base-Backbone interact. energy: 5.956 local terms energy: -404.534045 where: bonds (distance) C4'-P energy: -70.022 bonds (distance) P-C4' energy: -74.070 flat angles C4'-P-C4' energy: -86.519 flat angles P-C4'-P energy: -56.571 tors. eta vs tors. theta energy: -117.352 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: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1308.243627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.243627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.180267 (E_RNA) where: Base-Base interactions energy: -937.934 where: short stacking energy: -391.764 Base-Backbone interact. energy: -3.001 local terms energy: -375.245607 where: bonds (distance) C4'-P energy: -68.615 bonds (distance) P-C4' energy: -69.991 flat angles C4'-P-C4' energy: -76.520 flat angles P-C4'-P energy: -55.891 tors. eta vs tors. theta energy: -104.229 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1302.332811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.332811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.368496 (E_RNA) where: Base-Base interactions energy: -934.766 where: short stacking energy: -384.111 Base-Backbone interact. energy: -2.135 local terms energy: -369.468059 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -75.616 flat angles C4'-P-C4' energy: -85.178 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -111.289 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1200.387021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.387021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.933444 (E_RNA) where: Base-Base interactions energy: -848.079 where: short stacking energy: -332.005 Base-Backbone interact. energy: 1.819 local terms energy: -361.672820 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -80.715 flat angles P-C4'-P energy: -59.121 tors. eta vs tors. theta energy: -99.190 Dist. restrs. and SS energy: 7.546 (S_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: 323 Temperature: 1.250000 Total energy: -1231.627257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.627257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.608410 (E_RNA) where: Base-Base interactions energy: -904.659 where: short stacking energy: -362.712 Base-Backbone interact. energy: 2.129 local terms energy: -333.078135 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -62.556 flat angles C4'-P-C4' energy: -68.195 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -96.972 Dist. restrs. and SS energy: 3.981 (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: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1194.713850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.713850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.440862 (E_RNA) where: Base-Base interactions energy: -843.155 where: short stacking energy: -334.306 Base-Backbone interact. energy: 1.607 local terms energy: -356.892588 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -71.694 flat angles C4'-P-C4' energy: -75.489 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -101.580 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -980.053099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.053099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.346681 (E_RNA) where: Base-Base interactions energy: -720.094 where: short stacking energy: -295.249 Base-Backbone interact. energy: -0.792 local terms energy: -274.460595 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: 15.294 (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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1491.068547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.068547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.212165 (E_RNA) where: Base-Base interactions energy: -1057.466 where: short stacking energy: -438.349 Base-Backbone interact. energy: -1.781 local terms energy: -434.965928 where: bonds (distance) C4'-P energy: -76.606 bonds (distance) P-C4' energy: -75.380 flat angles C4'-P-C4' energy: -89.378 flat angles P-C4'-P energy: -61.598 tors. eta vs tors. theta energy: -132.003 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1446.719697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.719697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.635125 (E_RNA) where: Base-Base interactions energy: -1023.019 where: short stacking energy: -422.010 Base-Backbone interact. energy: -2.135 local terms energy: -426.481857 where: bonds (distance) C4'-P energy: -67.901 bonds (distance) P-C4' energy: -78.878 flat angles C4'-P-C4' energy: -97.910 flat angles P-C4'-P energy: -51.926 tors. eta vs tors. theta energy: -129.867 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1407.493058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.493058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.990483 (E_RNA) where: Base-Base interactions energy: -994.884 where: short stacking energy: -417.546 Base-Backbone interact. energy: 2.047 local terms energy: -418.153189 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -80.297 flat angles C4'-P-C4' energy: -94.332 flat angles P-C4'-P energy: -56.372 tors. eta vs tors. theta energy: -122.948 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1384.851798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.851798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.880147 (E_RNA) where: Base-Base interactions energy: -980.106 where: short stacking energy: -407.777 Base-Backbone interact. energy: -1.375 local terms energy: -405.399572 where: bonds (distance) C4'-P energy: -66.950 bonds (distance) P-C4' energy: -75.294 flat angles C4'-P-C4' energy: -84.421 flat angles P-C4'-P energy: -59.916 tors. eta vs tors. theta energy: -118.818 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1342.397942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.397942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.936627 (E_RNA) where: Base-Base interactions energy: -948.883 where: short stacking energy: -381.432 Base-Backbone interact. energy: 2.062 local terms energy: -397.116506 where: bonds (distance) C4'-P energy: -67.766 bonds (distance) P-C4' energy: -72.928 flat angles C4'-P-C4' energy: -81.375 flat angles P-C4'-P energy: -57.256 tors. eta vs tors. theta energy: -117.792 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1284.965541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.965541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.250795 (E_RNA) where: Base-Base interactions energy: -918.905 where: short stacking energy: -371.597 Base-Backbone interact. energy: 1.802 local terms energy: -377.147447 where: bonds (distance) C4'-P energy: -64.038 bonds (distance) P-C4' energy: -74.160 flat angles C4'-P-C4' energy: -85.976 flat angles P-C4'-P energy: -50.716 tors. eta vs tors. theta energy: -102.258 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1277.372803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.372803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.580726 (E_RNA) where: Base-Base interactions energy: -903.680 where: short stacking energy: -361.916 Base-Backbone interact. energy: -3.108 local terms energy: -373.792924 where: bonds (distance) C4'-P energy: -66.654 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -83.806 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -105.943 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: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1190.509503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.509503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.491911 (E_RNA) where: Base-Base interactions energy: -867.421 where: short stacking energy: -329.647 Base-Backbone interact. energy: -2.291 local terms energy: -329.780598 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -79.470 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -93.838 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1153.836211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.836211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.660735 (E_RNA) where: Base-Base interactions energy: -836.472 where: short stacking energy: -332.599 Base-Backbone interact. energy: -2.119 local terms energy: -318.069828 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -78.472 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -94.066 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -977.876205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.876205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.291463 (E_RNA) where: Base-Base interactions energy: -714.404 where: short stacking energy: -273.677 Base-Backbone interact. energy: 9.364 local terms energy: -284.250857 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -48.428 tors. eta vs tors. theta energy: -70.994 Dist. restrs. and SS energy: 11.415 (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: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1501.916214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.916214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.595565 (E_RNA) where: Base-Base interactions energy: -1073.158 where: short stacking energy: -457.294 Base-Backbone interact. energy: 1.548 local terms energy: -432.985257 where: bonds (distance) C4'-P energy: -70.930 bonds (distance) P-C4' energy: -77.867 flat angles C4'-P-C4' energy: -94.815 flat angles P-C4'-P energy: -63.686 tors. eta vs tors. theta energy: -125.686 Dist. restrs. and SS energy: 2.679 (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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1452.141002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.141002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.233692 (E_RNA) where: Base-Base interactions energy: -1043.358 where: short stacking energy: -433.846 Base-Backbone interact. energy: 4.163 local terms energy: -416.038156 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -86.842 flat angles C4'-P-C4' energy: -79.827 flat angles P-C4'-P energy: -58.483 tors. eta vs tors. theta energy: -125.832 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1419.243703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.243703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.732963 (E_RNA) where: Base-Base interactions energy: -1003.872 where: short stacking energy: -396.768 Base-Backbone interact. energy: 0.283 local terms energy: -419.143726 where: bonds (distance) C4'-P energy: -76.907 bonds (distance) P-C4' energy: -77.708 flat angles C4'-P-C4' energy: -90.001 flat angles P-C4'-P energy: -49.841 tors. eta vs tors. theta energy: -124.688 Dist. restrs. and SS energy: 3.489 (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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1376.070001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.070001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.572954 (E_RNA) where: Base-Base interactions energy: -988.918 where: short stacking energy: -400.629 Base-Backbone interact. energy: -1.715 local terms energy: -388.939580 where: bonds (distance) C4'-P energy: -64.926 bonds (distance) P-C4' energy: -67.937 flat angles C4'-P-C4' energy: -82.473 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -117.584 Dist. restrs. and SS energy: 3.503 (S_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: 325 Temperature: 1.100000 Total energy: -1350.865396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.865396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.614805 (E_RNA) where: Base-Base interactions energy: -970.571 where: short stacking energy: -386.647 Base-Backbone interact. energy: -1.631 local terms energy: -381.412391 where: bonds (distance) C4'-P energy: -60.625 bonds (distance) P-C4' energy: -73.627 flat angles C4'-P-C4' energy: -82.080 flat angles P-C4'-P energy: -56.370 tors. eta vs tors. theta energy: -108.710 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: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1276.700812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.700812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.999901 (E_RNA) where: Base-Base interactions energy: -944.283 where: short stacking energy: -387.050 Base-Backbone interact. energy: -1.754 local terms energy: -338.962055 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -77.449 flat angles C4'-P-C4' energy: -61.399 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -115.030 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1272.627926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.627926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.122555 (E_RNA) where: Base-Base interactions energy: -912.623 where: short stacking energy: -364.611 Base-Backbone interact. energy: 2.338 local terms energy: -365.837244 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -91.100 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -102.751 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1185.337959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.337959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.262907 (E_RNA) where: Base-Base interactions energy: -853.611 where: short stacking energy: -343.839 Base-Backbone interact. energy: -0.179 local terms energy: -337.472911 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -74.001 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -98.471 Dist. restrs. and SS energy: 5.925 (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: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1181.355909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.355909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.842506 (E_RNA) where: Base-Base interactions energy: -849.585 where: short stacking energy: -342.818 Base-Backbone interact. energy: -1.061 local terms energy: -333.196969 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -78.780 flat angles P-C4'-P energy: -49.703 tors. eta vs tors. theta energy: -93.079 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1009.181463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.181463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.236305 (E_RNA) where: Base-Base interactions energy: -727.810 where: short stacking energy: -290.074 Base-Backbone interact. energy: 3.895 local terms energy: -292.321476 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -49.210 tors. eta vs tors. theta energy: -65.792 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1501.378817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.378817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.113571 (E_RNA) where: Base-Base interactions energy: -1063.088 where: short stacking energy: -428.254 Base-Backbone interact. energy: -0.282 local terms energy: -440.742876 where: bonds (distance) C4'-P energy: -79.986 bonds (distance) P-C4' energy: -78.841 flat angles C4'-P-C4' energy: -94.157 flat angles P-C4'-P energy: -64.427 tors. eta vs tors. theta energy: -123.332 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1461.267886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.267886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.330247 (E_RNA) where: Base-Base interactions energy: -1021.464 where: short stacking energy: -436.639 Base-Backbone interact. energy: -1.992 local terms energy: -440.874760 where: bonds (distance) C4'-P energy: -82.615 bonds (distance) P-C4' energy: -80.875 flat angles C4'-P-C4' energy: -90.064 flat angles P-C4'-P energy: -58.287 tors. eta vs tors. theta energy: -129.034 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1406.864937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.864937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.211843 (E_RNA) where: Base-Base interactions energy: -1004.014 where: short stacking energy: -406.249 Base-Backbone interact. energy: 2.593 local terms energy: -411.791101 where: bonds (distance) C4'-P energy: -83.482 bonds (distance) P-C4' energy: -73.910 flat angles C4'-P-C4' energy: -87.113 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -123.898 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: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1394.139025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.139025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.261962 (E_RNA) where: Base-Base interactions energy: -997.467 where: short stacking energy: -399.907 Base-Backbone interact. energy: -1.776 local terms energy: -397.018108 where: bonds (distance) C4'-P energy: -68.416 bonds (distance) P-C4' energy: -62.647 flat angles C4'-P-C4' energy: -90.141 flat angles P-C4'-P energy: -59.349 tors. eta vs tors. theta energy: -116.465 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1329.480780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.480780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.823087 (E_RNA) where: Base-Base interactions energy: -961.706 where: short stacking energy: -368.425 Base-Backbone interact. energy: 1.251 local terms energy: -371.367901 where: bonds (distance) C4'-P energy: -65.839 bonds (distance) P-C4' energy: -73.807 flat angles C4'-P-C4' energy: -69.791 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -110.461 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: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1254.477120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.477120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.668105 (E_RNA) where: Base-Base interactions energy: -897.230 where: short stacking energy: -351.576 Base-Backbone interact. energy: 9.475 local terms energy: -370.913798 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -71.381 flat angles C4'-P-C4' energy: -86.265 flat angles P-C4'-P energy: -55.583 tors. eta vs tors. theta energy: -99.628 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1261.192781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.192781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.100649 (E_RNA) where: Base-Base interactions energy: -901.856 where: short stacking energy: -367.490 Base-Backbone interact. energy: 1.140 local terms energy: -366.384500 where: bonds (distance) C4'-P energy: -62.704 bonds (distance) P-C4' energy: -70.790 flat angles C4'-P-C4' energy: -73.420 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -106.952 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1152.224544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.224544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.761694 (E_RNA) where: Base-Base interactions energy: -829.212 where: short stacking energy: -337.077 Base-Backbone interact. energy: -3.249 local terms energy: -327.300405 where: bonds (distance) C4'-P energy: -61.552 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -99.790 Dist. restrs. and SS energy: 7.537 (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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1170.733859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.733859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.892947 (E_RNA) where: Base-Base interactions energy: -850.344 where: short stacking energy: -340.168 Base-Backbone interact. energy: -2.292 local terms energy: -321.257026 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -74.514 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -98.062 Dist. restrs. and SS energy: 3.159 (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: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1012.337744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.337744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.723408 (E_RNA) where: Base-Base interactions energy: -747.980 where: short stacking energy: -294.341 Base-Backbone interact. energy: -2.953 local terms energy: -276.789883 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -62.396 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: 15.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1479.218752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.218752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.351835 (E_RNA) where: Base-Base interactions energy: -1049.094 where: short stacking energy: -421.808 Base-Backbone interact. energy: -2.710 local terms energy: -429.547617 where: bonds (distance) C4'-P energy: -73.179 bonds (distance) P-C4' energy: -88.153 flat angles C4'-P-C4' energy: -86.884 flat angles P-C4'-P energy: -62.967 tors. eta vs tors. theta energy: -118.365 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1442.011574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.011574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.946841 (E_RNA) where: Base-Base interactions energy: -1006.274 where: short stacking energy: -419.217 Base-Backbone interact. energy: -2.515 local terms energy: -436.158412 where: bonds (distance) C4'-P energy: -81.018 bonds (distance) P-C4' energy: -81.449 flat angles C4'-P-C4' energy: -90.585 flat angles P-C4'-P energy: -54.070 tors. eta vs tors. theta energy: -129.037 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1389.559022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.559022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.901548 (E_RNA) where: Base-Base interactions energy: -971.933 where: short stacking energy: -397.319 Base-Backbone interact. energy: 1.374 local terms energy: -420.342548 where: bonds (distance) C4'-P energy: -81.079 bonds (distance) P-C4' energy: -76.177 flat angles C4'-P-C4' energy: -86.535 flat angles P-C4'-P energy: -57.013 tors. eta vs tors. theta energy: -119.538 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1348.695725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.695725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.546360 (E_RNA) where: Base-Base interactions energy: -947.598 where: short stacking energy: -393.997 Base-Backbone interact. energy: -3.474 local terms energy: -401.474195 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -69.284 flat angles C4'-P-C4' energy: -84.732 flat angles P-C4'-P energy: -62.658 tors. eta vs tors. theta energy: -120.410 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1364.104415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.104415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.398131 (E_RNA) where: Base-Base interactions energy: -966.764 where: short stacking energy: -398.700 Base-Backbone interact. energy: 4.154 local terms energy: -405.788247 where: bonds (distance) C4'-P energy: -74.043 bonds (distance) P-C4' energy: -69.871 flat angles C4'-P-C4' energy: -83.189 flat angles P-C4'-P energy: -65.669 tors. eta vs tors. theta energy: -113.016 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: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1286.419970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.419970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.233371 (E_RNA) where: Base-Base interactions energy: -942.488 where: short stacking energy: -381.924 Base-Backbone interact. energy: 2.109 local terms energy: -350.854729 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -62.298 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -107.836 Dist. restrs. and SS energy: 4.813 (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: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1238.551956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.551956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.775777 (E_RNA) where: Base-Base interactions energy: -873.228 where: short stacking energy: -353.165 Base-Backbone interact. energy: -0.263 local terms energy: -373.284859 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -83.787 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -109.467 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: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1200.409536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.409536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.644489 (E_RNA) where: Base-Base interactions energy: -876.521 where: short stacking energy: -335.933 Base-Backbone interact. energy: 0.157 local terms energy: -326.280221 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -74.430 flat angles C4'-P-C4' energy: -63.718 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -100.991 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1102.004782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.004782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.094212 (E_RNA) where: Base-Base interactions energy: -797.342 where: short stacking energy: -314.398 Base-Backbone interact. energy: 0.790 local terms energy: -314.542513 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -71.661 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -86.128 Dist. restrs. and SS energy: 9.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1033.072537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.072537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.519073 (E_RNA) where: Base-Base interactions energy: -741.078 where: short stacking energy: -283.848 Base-Backbone interact. energy: 0.667 local terms energy: -309.108333 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -64.637 flat angles C4'-P-C4' energy: -69.791 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -78.093 Dist. restrs. and SS energy: 16.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1509.653063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.653063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.079191 (E_RNA) where: Base-Base interactions energy: -1079.219 where: short stacking energy: -435.533 Base-Backbone interact. energy: -1.205 local terms energy: -431.655105 where: bonds (distance) C4'-P energy: -73.099 bonds (distance) P-C4' energy: -77.025 flat angles C4'-P-C4' energy: -89.721 flat angles P-C4'-P energy: -63.888 tors. eta vs tors. theta energy: -127.922 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: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1426.574328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.574328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.202084 (E_RNA) where: Base-Base interactions energy: -1006.552 where: short stacking energy: -436.411 Base-Backbone interact. energy: -1.803 local terms energy: -423.847061 where: bonds (distance) C4'-P energy: -72.530 bonds (distance) P-C4' energy: -72.129 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -65.151 tors. eta vs tors. theta energy: -129.600 Dist. restrs. and SS energy: 5.628 (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: 328 Temperature: 1.000000 Total energy: -1421.165241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.165241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.190563 (E_RNA) where: Base-Base interactions energy: -1001.335 where: short stacking energy: -414.238 Base-Backbone interact. energy: -1.515 local terms energy: -420.340513 where: bonds (distance) C4'-P energy: -74.589 bonds (distance) P-C4' energy: -79.912 flat angles C4'-P-C4' energy: -93.530 flat angles P-C4'-P energy: -53.056 tors. eta vs tors. theta energy: -119.253 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: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1336.509666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.509666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.162639 (E_RNA) where: Base-Base interactions energy: -947.537 where: short stacking energy: -388.817 Base-Backbone interact. energy: -2.062 local terms energy: -389.564022 where: bonds (distance) C4'-P energy: -56.418 bonds (distance) P-C4' energy: -75.075 flat angles C4'-P-C4' energy: -89.481 flat angles P-C4'-P energy: -57.086 tors. eta vs tors. theta energy: -111.504 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1340.422549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.422549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.234235 (E_RNA) where: Base-Base interactions energy: -932.314 where: short stacking energy: -391.218 Base-Backbone interact. energy: -0.208 local terms energy: -409.712792 where: bonds (distance) C4'-P energy: -65.853 bonds (distance) P-C4' energy: -69.646 flat angles C4'-P-C4' energy: -91.514 flat angles P-C4'-P energy: -66.711 tors. eta vs tors. theta energy: -115.989 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: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1304.293959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.293959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.600018 (E_RNA) where: Base-Base interactions energy: -929.329 where: short stacking energy: -370.424 Base-Backbone interact. energy: 6.716 local terms energy: -383.987306 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -73.212 flat angles C4'-P-C4' energy: -79.813 flat angles P-C4'-P energy: -53.581 tors. eta vs tors. theta energy: -110.175 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1275.986028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.986028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.683269 (E_RNA) where: Base-Base interactions energy: -922.311 where: short stacking energy: -362.752 Base-Backbone interact. energy: 1.206 local terms energy: -356.577520 where: bonds (distance) C4'-P energy: -70.162 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -68.731 flat angles P-C4'-P energy: -51.766 tors. eta vs tors. theta energy: -104.569 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1215.952445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.952445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.195505 (E_RNA) where: Base-Base interactions energy: -884.877 where: short stacking energy: -353.778 Base-Backbone interact. energy: -1.207 local terms energy: -338.111712 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -79.100 flat angles C4'-P-C4' energy: -64.638 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -94.215 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1173.348952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.348952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.475196 (E_RNA) where: Base-Base interactions energy: -839.972 where: short stacking energy: -355.191 Base-Backbone interact. energy: -0.748 local terms energy: -338.754349 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -70.040 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -106.985 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1000.024816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.024816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.510431 (E_RNA) where: Base-Base interactions energy: -722.985 where: short stacking energy: -283.408 Base-Backbone interact. energy: -1.623 local terms energy: -294.902907 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -82.323 Dist. restrs. and SS energy: 19.486 (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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1500.056460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.056460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.532748 (E_RNA) where: Base-Base interactions energy: -1056.065 where: short stacking energy: -437.217 Base-Backbone interact. energy: -1.513 local terms energy: -443.955319 where: bonds (distance) C4'-P energy: -71.623 bonds (distance) P-C4' energy: -85.013 flat angles C4'-P-C4' energy: -92.197 flat angles P-C4'-P energy: -64.251 tors. eta vs tors. theta energy: -130.872 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1437.717959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.717959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.100420 (E_RNA) where: Base-Base interactions energy: -1026.667 where: short stacking energy: -430.478 Base-Backbone interact. energy: 0.031 local terms energy: -413.464344 where: bonds (distance) C4'-P energy: -82.797 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -85.112 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -115.338 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1398.368225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.368225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.463103 (E_RNA) where: Base-Base interactions energy: -965.175 where: short stacking energy: -383.652 Base-Backbone interact. energy: -2.886 local terms energy: -432.401601 where: bonds (distance) C4'-P energy: -69.367 bonds (distance) P-C4' energy: -87.048 flat angles C4'-P-C4' energy: -86.883 flat angles P-C4'-P energy: -68.096 tors. eta vs tors. theta energy: -121.007 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1350.521054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.521054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.614652 (E_RNA) where: Base-Base interactions energy: -948.671 where: short stacking energy: -383.556 Base-Backbone interact. energy: -0.439 local terms energy: -405.505008 where: bonds (distance) C4'-P energy: -70.953 bonds (distance) P-C4' energy: -76.432 flat angles C4'-P-C4' energy: -89.498 flat angles P-C4'-P energy: -61.228 tors. eta vs tors. theta energy: -107.394 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1357.037337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.037337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.804018 (E_RNA) where: Base-Base interactions energy: -966.482 where: short stacking energy: -402.831 Base-Backbone interact. energy: 7.508 local terms energy: -403.829514 where: bonds (distance) C4'-P energy: -71.736 bonds (distance) P-C4' energy: -67.057 flat angles C4'-P-C4' energy: -87.149 flat angles P-C4'-P energy: -55.727 tors. eta vs tors. theta energy: -122.161 Dist. restrs. and SS energy: 5.767 (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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1296.184962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.184962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.857446 (E_RNA) where: Base-Base interactions energy: -923.693 where: short stacking energy: -368.422 Base-Backbone interact. energy: -4.525 local terms energy: -376.639281 where: bonds (distance) C4'-P energy: -82.337 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -81.355 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -110.955 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1270.765762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.765762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.568192 (E_RNA) where: Base-Base interactions energy: -906.190 where: short stacking energy: -377.530 Base-Backbone interact. energy: -1.204 local terms energy: -366.174209 where: bonds (distance) C4'-P energy: -72.457 bonds (distance) P-C4' energy: -70.936 flat angles C4'-P-C4' energy: -78.026 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -101.586 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1208.726700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.726700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.537434 (E_RNA) where: Base-Base interactions energy: -862.295 where: short stacking energy: -351.996 Base-Backbone interact. energy: 0.151 local terms energy: -361.392765 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -62.357 flat angles C4'-P-C4' energy: -82.887 flat angles P-C4'-P energy: -51.423 tors. eta vs tors. theta energy: -110.815 Dist. restrs. and SS energy: 14.811 (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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1119.779154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.779154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.519112 (E_RNA) where: Base-Base interactions energy: -807.467 where: short stacking energy: -346.634 Base-Backbone interact. energy: 5.089 local terms energy: -331.140393 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -68.202 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -99.623 Dist. restrs. and SS energy: 13.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -999.442498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.442498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.197485 (E_RNA) where: Base-Base interactions energy: -721.639 where: short stacking energy: -298.522 Base-Backbone interact. energy: 3.333 local terms energy: -292.891079 where: bonds (distance) C4'-P energy: -63.345 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -70.456 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: 11.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1509.995602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.995602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.559282 (E_RNA) where: Base-Base interactions energy: -1065.318 where: short stacking energy: -442.665 Base-Backbone interact. energy: -0.811 local terms energy: -446.431171 where: bonds (distance) C4'-P energy: -76.408 bonds (distance) P-C4' energy: -88.836 flat angles C4'-P-C4' energy: -94.918 flat angles P-C4'-P energy: -57.885 tors. eta vs tors. theta energy: -128.385 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1444.336031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.336031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.820941 (E_RNA) where: Base-Base interactions energy: -1035.498 where: short stacking energy: -424.002 Base-Backbone interact. energy: -1.788 local terms energy: -409.535286 where: bonds (distance) C4'-P energy: -70.245 bonds (distance) P-C4' energy: -81.744 flat angles C4'-P-C4' energy: -90.948 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -115.158 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1395.396983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.396983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.676704 (E_RNA) where: Base-Base interactions energy: -982.465 where: short stacking energy: -409.460 Base-Backbone interact. energy: -2.434 local terms energy: -415.778072 where: bonds (distance) C4'-P energy: -68.762 bonds (distance) P-C4' energy: -80.984 flat angles C4'-P-C4' energy: -92.607 flat angles P-C4'-P energy: -51.633 tors. eta vs tors. theta energy: -121.793 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1344.657830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.657830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.414714 (E_RNA) where: Base-Base interactions energy: -955.158 where: short stacking energy: -388.270 Base-Backbone interact. energy: 1.851 local terms energy: -393.107968 where: bonds (distance) C4'-P energy: -71.262 bonds (distance) P-C4' energy: -69.323 flat angles C4'-P-C4' energy: -87.775 flat angles P-C4'-P energy: -49.509 tors. eta vs tors. theta energy: -115.239 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1341.250296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.250296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.027645 (E_RNA) where: Base-Base interactions energy: -939.688 where: short stacking energy: -372.348 Base-Backbone interact. energy: -0.226 local terms energy: -404.112970 where: bonds (distance) C4'-P energy: -69.524 bonds (distance) P-C4' energy: -75.565 flat angles C4'-P-C4' energy: -83.412 flat angles P-C4'-P energy: -62.797 tors. eta vs tors. theta energy: -112.815 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1286.417795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.417795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.082839 (E_RNA) where: Base-Base interactions energy: -923.270 where: short stacking energy: -372.826 Base-Backbone interact. energy: -2.493 local terms energy: -366.320197 where: bonds (distance) C4'-P energy: -68.573 bonds (distance) P-C4' energy: -62.700 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -51.366 tors. eta vs tors. theta energy: -109.398 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1270.375747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.375747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.565884 (E_RNA) where: Base-Base interactions energy: -896.642 where: short stacking energy: -360.718 Base-Backbone interact. energy: -1.980 local terms energy: -374.944041 where: bonds (distance) C4'-P energy: -69.894 bonds (distance) P-C4' energy: -63.626 flat angles C4'-P-C4' energy: -75.966 flat angles P-C4'-P energy: -57.096 tors. eta vs tors. theta energy: -108.363 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1183.039849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.039849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.772352 (E_RNA) where: Base-Base interactions energy: -836.874 where: short stacking energy: -326.919 Base-Backbone interact. energy: 1.498 local terms energy: -352.395675 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -66.231 flat angles C4'-P-C4' energy: -79.773 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -89.798 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1154.648430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.648430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.330550 (E_RNA) where: Base-Base interactions energy: -821.550 where: short stacking energy: -339.190 Base-Backbone interact. energy: 6.715 local terms energy: -348.495508 where: bonds (distance) C4'-P energy: -84.216 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -69.060 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -95.285 Dist. restrs. and SS energy: 8.682 (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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1067.867080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.867080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.255204 (E_RNA) where: Base-Base interactions energy: -742.030 where: short stacking energy: -295.608 Base-Backbone interact. energy: -1.992 local terms energy: -337.233172 where: bonds (distance) C4'-P energy: -68.857 bonds (distance) P-C4' energy: -72.661 flat angles C4'-P-C4' energy: -74.820 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -75.291 Dist. restrs. and SS energy: 13.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1501.231186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.231186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.031134 (E_RNA) where: Base-Base interactions energy: -1052.827 where: short stacking energy: -438.750 Base-Backbone interact. energy: -2.115 local terms energy: -449.089500 where: bonds (distance) C4'-P energy: -69.227 bonds (distance) P-C4' energy: -82.433 flat angles C4'-P-C4' energy: -99.924 flat angles P-C4'-P energy: -70.079 tors. eta vs tors. theta energy: -127.427 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1436.843079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.843079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.424557 (E_RNA) where: Base-Base interactions energy: -1017.569 where: short stacking energy: -426.213 Base-Backbone interact. energy: -1.693 local terms energy: -422.162265 where: bonds (distance) C4'-P energy: -77.306 bonds (distance) P-C4' energy: -77.729 flat angles C4'-P-C4' energy: -84.573 flat angles P-C4'-P energy: -61.540 tors. eta vs tors. theta energy: -121.015 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1412.565370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.565370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.190109 (E_RNA) where: Base-Base interactions energy: -1000.786 where: short stacking energy: -398.125 Base-Backbone interact. energy: -0.159 local terms energy: -414.244599 where: bonds (distance) C4'-P energy: -79.854 bonds (distance) P-C4' energy: -83.452 flat angles C4'-P-C4' energy: -75.890 flat angles P-C4'-P energy: -60.161 tors. eta vs tors. theta energy: -114.887 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: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1405.915200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.915200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.066397 (E_RNA) where: Base-Base interactions energy: -992.826 where: short stacking energy: -417.568 Base-Backbone interact. energy: -1.696 local terms energy: -413.544908 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -72.910 flat angles C4'-P-C4' energy: -81.012 flat angles P-C4'-P energy: -60.188 tors. eta vs tors. theta energy: -122.310 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1311.347738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.347738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.466708 (E_RNA) where: Base-Base interactions energy: -939.727 where: short stacking energy: -387.159 Base-Backbone interact. energy: 4.976 local terms energy: -382.716026 where: bonds (distance) C4'-P energy: -66.727 bonds (distance) P-C4' energy: -68.804 flat angles C4'-P-C4' energy: -78.245 flat angles P-C4'-P energy: -55.314 tors. eta vs tors. theta energy: -113.626 Dist. restrs. and SS energy: 6.119 (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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1262.216427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.216427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.368124 (E_RNA) where: Base-Base interactions energy: -917.895 where: short stacking energy: -365.930 Base-Backbone interact. energy: 1.854 local terms energy: -348.326912 where: bonds (distance) C4'-P energy: -60.957 bonds (distance) P-C4' energy: -67.455 flat angles C4'-P-C4' energy: -75.070 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -97.072 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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1245.116334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.116334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.897661 (E_RNA) where: Base-Base interactions energy: -887.141 where: short stacking energy: -369.266 Base-Backbone interact. energy: 4.660 local terms energy: -370.417043 where: bonds (distance) C4'-P energy: -65.172 bonds (distance) P-C4' energy: -71.181 flat angles C4'-P-C4' energy: -75.579 flat angles P-C4'-P energy: -49.318 tors. eta vs tors. theta energy: -109.167 Dist. restrs. and SS energy: 7.781 (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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1216.546357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.546357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.180057 (E_RNA) where: Base-Base interactions energy: -865.297 where: short stacking energy: -341.262 Base-Backbone interact. energy: -1.573 local terms energy: -354.309834 where: bonds (distance) C4'-P energy: -69.511 bonds (distance) P-C4' energy: -63.475 flat angles C4'-P-C4' energy: -72.894 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -98.143 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: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1143.566674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.566674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.361577 (E_RNA) where: Base-Base interactions energy: -828.380 where: short stacking energy: -324.973 Base-Backbone interact. energy: 1.928 local terms energy: -325.909506 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -72.664 flat angles P-C4'-P energy: -47.107 tors. eta vs tors. theta energy: -96.082 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1030.625002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.625002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.220358 (E_RNA) where: Base-Base interactions energy: -738.612 where: short stacking energy: -275.285 Base-Backbone interact. energy: 2.130 local terms energy: -300.738409 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -66.180 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1491.068691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.068691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.018716 (E_RNA) where: Base-Base interactions energy: -1059.461 where: short stacking energy: -435.384 Base-Backbone interact. energy: -2.185 local terms energy: -432.372309 where: bonds (distance) C4'-P energy: -74.323 bonds (distance) P-C4' energy: -76.180 flat angles C4'-P-C4' energy: -91.720 flat angles P-C4'-P energy: -65.425 tors. eta vs tors. theta energy: -124.723 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1431.635964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.635964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.099715 (E_RNA) where: Base-Base interactions energy: -1003.424 where: short stacking energy: -415.370 Base-Backbone interact. energy: 2.971 local terms energy: -432.646869 where: bonds (distance) C4'-P energy: -82.598 bonds (distance) P-C4' energy: -85.827 flat angles C4'-P-C4' energy: -87.634 flat angles P-C4'-P energy: -58.268 tors. eta vs tors. theta energy: -118.321 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1413.573269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.573269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.055942 (E_RNA) where: Base-Base interactions energy: -1005.607 where: short stacking energy: -415.470 Base-Backbone interact. energy: 10.223 local terms energy: -421.671335 where: bonds (distance) C4'-P energy: -84.163 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -84.569 flat angles P-C4'-P energy: -63.145 tors. eta vs tors. theta energy: -124.543 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1386.017412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.017412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.681386 (E_RNA) where: Base-Base interactions energy: -990.603 where: short stacking energy: -408.071 Base-Backbone interact. energy: 1.469 local terms energy: -400.547102 where: bonds (distance) C4'-P energy: -69.865 bonds (distance) P-C4' energy: -68.744 flat angles C4'-P-C4' energy: -80.286 flat angles P-C4'-P energy: -59.316 tors. eta vs tors. theta energy: -122.337 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1322.875795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.875795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.270668 (E_RNA) where: Base-Base interactions energy: -935.025 where: short stacking energy: -383.410 Base-Backbone interact. energy: 0.533 local terms energy: -392.778881 where: bonds (distance) C4'-P energy: -68.801 bonds (distance) P-C4' energy: -76.050 flat angles C4'-P-C4' energy: -82.859 flat angles P-C4'-P energy: -60.226 tors. eta vs tors. theta energy: -104.842 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: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1295.628827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.628827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.532296 (E_RNA) where: Base-Base interactions energy: -945.643 where: short stacking energy: -377.849 Base-Backbone interact. energy: 0.721 local terms energy: -354.610166 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -77.265 flat angles P-C4'-P energy: -59.982 tors. eta vs tors. theta energy: -105.711 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: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1256.794405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.794405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.699356 (E_RNA) where: Base-Base interactions energy: -891.648 where: short stacking energy: -365.370 Base-Backbone interact. energy: -0.351 local terms energy: -371.700792 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -73.874 flat angles C4'-P-C4' energy: -81.569 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -108.716 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1192.150987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.150987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.211122 (E_RNA) where: Base-Base interactions energy: -850.474 where: short stacking energy: -326.092 Base-Backbone interact. energy: 1.924 local terms energy: -346.661366 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -52.012 tors. eta vs tors. theta energy: -95.360 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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1145.234335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.234335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.501832 (E_RNA) where: Base-Base interactions energy: -813.626 where: short stacking energy: -322.373 Base-Backbone interact. energy: -0.269 local terms energy: -338.607235 where: bonds (distance) C4'-P energy: -64.666 bonds (distance) P-C4' energy: -69.177 flat angles C4'-P-C4' energy: -69.654 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -99.317 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1035.587514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.587514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.827552 (E_RNA) where: Base-Base interactions energy: -732.773 where: short stacking energy: -266.127 Base-Backbone interact. energy: 4.313 local terms energy: -313.367626 where: bonds (distance) C4'-P energy: -77.606 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1487.559962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.559962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.758817 (E_RNA) where: Base-Base interactions energy: -1059.748 where: short stacking energy: -434.589 Base-Backbone interact. energy: 0.249 local terms energy: -430.259842 where: bonds (distance) C4'-P energy: -74.831 bonds (distance) P-C4' energy: -82.249 flat angles C4'-P-C4' energy: -82.883 flat angles P-C4'-P energy: -62.158 tors. eta vs tors. theta energy: -128.139 Dist. restrs. and SS energy: 2.199 (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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1426.386550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.386550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.880253 (E_RNA) where: Base-Base interactions energy: -1023.220 where: short stacking energy: -424.761 Base-Backbone interact. energy: 0.870 local terms energy: -405.529468 where: bonds (distance) C4'-P energy: -64.017 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -88.915 flat angles P-C4'-P energy: -64.775 tors. eta vs tors. theta energy: -121.981 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1431.814371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.814371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.895292 (E_RNA) where: Base-Base interactions energy: -1011.412 where: short stacking energy: -430.667 Base-Backbone interact. energy: -0.655 local terms energy: -424.828828 where: bonds (distance) C4'-P energy: -73.808 bonds (distance) P-C4' energy: -77.810 flat angles C4'-P-C4' energy: -85.075 flat angles P-C4'-P energy: -57.480 tors. eta vs tors. theta energy: -130.656 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1393.194027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.194027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.936759 (E_RNA) where: Base-Base interactions energy: -1002.083 where: short stacking energy: -415.416 Base-Backbone interact. energy: 2.274 local terms energy: -396.127639 where: bonds (distance) C4'-P energy: -74.126 bonds (distance) P-C4' energy: -69.765 flat angles C4'-P-C4' energy: -84.170 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -114.211 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1308.311532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.311532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.803048 (E_RNA) where: Base-Base interactions energy: -936.394 where: short stacking energy: -387.335 Base-Backbone interact. energy: -0.789 local terms energy: -377.620468 where: bonds (distance) C4'-P energy: -69.425 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -75.644 flat angles P-C4'-P energy: -55.347 tors. eta vs tors. theta energy: -111.524 Dist. restrs. and SS energy: 6.492 (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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1296.489326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.489326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.334746 (E_RNA) where: Base-Base interactions energy: -927.919 where: short stacking energy: -381.387 Base-Backbone interact. energy: -1.832 local terms energy: -369.583956 where: bonds (distance) C4'-P energy: -73.812 bonds (distance) P-C4' energy: -70.426 flat angles C4'-P-C4' energy: -72.701 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -106.119 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1228.304460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.304460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.244823 (E_RNA) where: Base-Base interactions energy: -874.975 where: short stacking energy: -361.325 Base-Backbone interact. energy: -2.091 local terms energy: -357.179078 where: bonds (distance) C4'-P energy: -65.285 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -79.489 flat angles P-C4'-P energy: -49.337 tors. eta vs tors. theta energy: -107.841 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1188.540822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.540822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.508102 (E_RNA) where: Base-Base interactions energy: -850.107 where: short stacking energy: -340.069 Base-Backbone interact. energy: 1.298 local terms energy: -350.699736 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -53.424 tors. eta vs tors. theta energy: -96.218 Dist. restrs. and SS energy: 10.967 (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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1133.333389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.333389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.470049 (E_RNA) where: Base-Base interactions energy: -836.666 where: short stacking energy: -342.717 Base-Backbone interact. energy: -0.909 local terms energy: -300.894863 where: bonds (distance) C4'-P energy: -68.588 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -87.656 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1013.761535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.761535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.481363 (E_RNA) where: Base-Base interactions energy: -759.767 where: short stacking energy: -299.226 Base-Backbone interact. energy: 10.800 local terms energy: -277.514432 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -74.543 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -69.910 Dist. restrs. and SS energy: 12.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1459.409875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.409875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.908883 (E_RNA) where: Base-Base interactions energy: -1042.653 where: short stacking energy: -414.079 Base-Backbone interact. energy: 2.282 local terms energy: -421.538642 where: bonds (distance) C4'-P energy: -80.979 bonds (distance) P-C4' energy: -71.331 flat angles C4'-P-C4' energy: -91.851 flat angles P-C4'-P energy: -57.952 tors. eta vs tors. theta energy: -119.425 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1472.830172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.830172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.481955 (E_RNA) where: Base-Base interactions energy: -1037.675 where: short stacking energy: -435.074 Base-Backbone interact. energy: 0.343 local terms energy: -439.149993 where: bonds (distance) C4'-P energy: -71.016 bonds (distance) P-C4' energy: -86.257 flat angles C4'-P-C4' energy: -94.547 flat angles P-C4'-P energy: -59.911 tors. eta vs tors. theta energy: -127.418 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: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1385.402958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.402958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.536465 (E_RNA) where: Base-Base interactions energy: -970.330 where: short stacking energy: -411.190 Base-Backbone interact. energy: 0.033 local terms energy: -422.239409 where: bonds (distance) C4'-P energy: -71.499 bonds (distance) P-C4' energy: -71.218 flat angles C4'-P-C4' energy: -91.332 flat angles P-C4'-P energy: -67.439 tors. eta vs tors. theta energy: -120.752 Dist. restrs. and SS energy: 7.134 (S_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: 334 Temperature: 1.050000 Total energy: -1370.602616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.602616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.206183 (E_RNA) where: Base-Base interactions energy: -982.778 where: short stacking energy: -400.837 Base-Backbone interact. energy: 0.944 local terms energy: -389.372176 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -77.320 flat angles C4'-P-C4' energy: -84.143 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -119.975 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1308.089769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.089769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.515208 (E_RNA) where: Base-Base interactions energy: -935.393 where: short stacking energy: -386.525 Base-Backbone interact. energy: -0.788 local terms energy: -378.334341 where: bonds (distance) C4'-P energy: -69.131 bonds (distance) P-C4' energy: -65.709 flat angles C4'-P-C4' energy: -76.615 flat angles P-C4'-P energy: -55.546 tors. eta vs tors. theta energy: -111.333 Dist. restrs. and SS energy: 6.425 (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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1310.167495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.167495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.517877 (E_RNA) where: Base-Base interactions energy: -945.215 where: short stacking energy: -381.833 Base-Backbone interact. energy: -1.211 local terms energy: -366.092069 where: bonds (distance) C4'-P energy: -65.918 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -88.651 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -112.249 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: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1262.122655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.122655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.091174 (E_RNA) where: Base-Base interactions energy: -902.476 where: short stacking energy: -372.434 Base-Backbone interact. energy: -1.297 local terms energy: -364.318289 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -64.920 flat angles C4'-P-C4' energy: -84.454 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -110.307 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: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1192.357588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.357588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.206697 (E_RNA) where: Base-Base interactions energy: -860.661 where: short stacking energy: -354.706 Base-Backbone interact. energy: -2.069 local terms energy: -334.476814 where: bonds (distance) C4'-P energy: -62.070 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -70.043 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -96.401 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1124.746798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.746798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.950370 (E_RNA) where: Base-Base interactions energy: -801.150 where: short stacking energy: -332.595 Base-Backbone interact. energy: -3.418 local terms energy: -330.382287 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -73.685 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -94.171 Dist. restrs. and SS energy: 10.204 (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: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1057.007495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.007495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.833516 (E_RNA) where: Base-Base interactions energy: -756.001 where: short stacking energy: -302.419 Base-Backbone interact. energy: 0.304 local terms energy: -313.136408 where: bonds (distance) C4'-P energy: -67.992 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -68.977 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -75.350 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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1442.379587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.379587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.451990 (E_RNA) where: Base-Base interactions energy: -1027.203 where: short stacking energy: -416.872 Base-Backbone interact. energy: -2.099 local terms energy: -415.149728 where: bonds (distance) C4'-P energy: -73.606 bonds (distance) P-C4' energy: -77.989 flat angles C4'-P-C4' energy: -89.539 flat angles P-C4'-P energy: -49.083 tors. eta vs tors. theta energy: -124.932 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1455.088759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.088759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.622551 (E_RNA) where: Base-Base interactions energy: -1027.033 where: short stacking energy: -424.952 Base-Backbone interact. energy: 0.107 local terms energy: -430.696591 where: bonds (distance) C4'-P energy: -77.328 bonds (distance) P-C4' energy: -80.058 flat angles C4'-P-C4' energy: -86.547 flat angles P-C4'-P energy: -58.607 tors. eta vs tors. theta energy: -128.157 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1419.787589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.787589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.734469 (E_RNA) where: Base-Base interactions energy: -991.268 where: short stacking energy: -406.987 Base-Backbone interact. energy: -0.013 local terms energy: -431.453617 where: bonds (distance) C4'-P energy: -68.532 bonds (distance) P-C4' energy: -82.932 flat angles C4'-P-C4' energy: -90.615 flat angles P-C4'-P energy: -65.221 tors. eta vs tors. theta energy: -124.153 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1360.253900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.253900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.387552 (E_RNA) where: Base-Base interactions energy: -970.418 where: short stacking energy: -383.816 Base-Backbone interact. energy: 3.321 local terms energy: -397.290252 where: bonds (distance) C4'-P energy: -71.048 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -83.461 flat angles P-C4'-P energy: -56.854 tors. eta vs tors. theta energy: -116.460 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1338.184053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.184053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.583072 (E_RNA) where: Base-Base interactions energy: -938.492 where: short stacking energy: -376.807 Base-Backbone interact. energy: -1.809 local terms energy: -403.281747 where: bonds (distance) C4'-P energy: -74.466 bonds (distance) P-C4' energy: -80.778 flat angles C4'-P-C4' energy: -88.709 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -106.354 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1307.167906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.167906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.508998 (E_RNA) where: Base-Base interactions energy: -927.010 where: short stacking energy: -369.688 Base-Backbone interact. energy: 0.186 local terms energy: -383.685044 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -74.342 flat angles C4'-P-C4' energy: -81.930 flat angles P-C4'-P energy: -59.714 tors. eta vs tors. theta energy: -109.589 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1232.422917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.422917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.880373 (E_RNA) where: Base-Base interactions energy: -874.234 where: short stacking energy: -356.060 Base-Backbone interact. energy: -2.342 local terms energy: -361.303683 where: bonds (distance) C4'-P energy: -68.658 bonds (distance) P-C4' energy: -62.328 flat angles C4'-P-C4' energy: -73.243 flat angles P-C4'-P energy: -59.436 tors. eta vs tors. theta energy: -97.639 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1164.079390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.079390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.909771 (E_RNA) where: Base-Base interactions energy: -835.260 where: short stacking energy: -304.685 Base-Backbone interact. energy: -2.537 local terms energy: -333.113099 where: bonds (distance) C4'-P energy: -73.744 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -75.105 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -93.759 Dist. restrs. and SS energy: 6.830 (S_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: 335 Temperature: 1.300000 Total energy: -1144.504101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.504101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.882727 (E_RNA) where: Base-Base interactions energy: -840.085 where: short stacking energy: -333.414 Base-Backbone interact. energy: -2.623 local terms energy: -313.174432 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -63.746 flat angles C4'-P-C4' energy: -68.867 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -96.767 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -998.815516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.815516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.252325 (E_RNA) where: Base-Base interactions energy: -704.646 where: short stacking energy: -254.465 Base-Backbone interact. energy: -0.230 local terms energy: -302.376456 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -64.846 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1462.390110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.390110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.495237 (E_RNA) where: Base-Base interactions energy: -1051.774 where: short stacking energy: -424.729 Base-Backbone interact. energy: 4.293 local terms energy: -416.014387 where: bonds (distance) C4'-P energy: -77.944 bonds (distance) P-C4' energy: -78.291 flat angles C4'-P-C4' energy: -80.174 flat angles P-C4'-P energy: -64.950 tors. eta vs tors. theta energy: -114.657 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1443.345119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.345119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.380870 (E_RNA) where: Base-Base interactions energy: -1014.049 where: short stacking energy: -411.107 Base-Backbone interact. energy: -1.427 local terms energy: -429.904881 where: bonds (distance) C4'-P energy: -74.490 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -94.954 flat angles P-C4'-P energy: -59.551 tors. eta vs tors. theta energy: -121.908 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1434.274050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.274050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.348274 (E_RNA) where: Base-Base interactions energy: -1015.106 where: short stacking energy: -412.742 Base-Backbone interact. energy: 1.133 local terms energy: -422.375171 where: bonds (distance) C4'-P energy: -75.000 bonds (distance) P-C4' energy: -76.202 flat angles C4'-P-C4' energy: -84.528 flat angles P-C4'-P energy: -64.197 tors. eta vs tors. theta energy: -122.448 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: 336 Temperature: 1.050000 Total energy: -1374.728786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.728786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.436477 (E_RNA) where: Base-Base interactions energy: -984.667 where: short stacking energy: -393.915 Base-Backbone interact. energy: 1.955 local terms energy: -394.724837 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -81.738 flat angles C4'-P-C4' energy: -79.641 flat angles P-C4'-P energy: -58.249 tors. eta vs tors. theta energy: -112.483 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1310.367613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.367613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.627573 (E_RNA) where: Base-Base interactions energy: -928.443 where: short stacking energy: -381.840 Base-Backbone interact. energy: 1.479 local terms energy: -385.663674 where: bonds (distance) C4'-P energy: -71.763 bonds (distance) P-C4' energy: -73.619 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -52.769 tors. eta vs tors. theta energy: -106.050 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1280.141960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.141960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.391700 (E_RNA) where: Base-Base interactions energy: -929.980 where: short stacking energy: -381.939 Base-Backbone interact. energy: -1.562 local terms energy: -353.849266 where: bonds (distance) C4'-P energy: -63.810 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -69.124 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -113.095 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1244.251539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.251539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.211029 (E_RNA) where: Base-Base interactions energy: -890.257 where: short stacking energy: -370.038 Base-Backbone interact. energy: -1.534 local terms energy: -361.420949 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -69.438 flat angles C4'-P-C4' energy: -80.856 flat angles P-C4'-P energy: -46.521 tors. eta vs tors. theta energy: -98.175 Dist. restrs. and SS energy: 8.959 (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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1192.338359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.338359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.331505 (E_RNA) where: Base-Base interactions energy: -831.758 where: short stacking energy: -329.793 Base-Backbone interact. energy: -2.138 local terms energy: -367.435703 where: bonds (distance) C4'-P energy: -61.667 bonds (distance) P-C4' energy: -78.970 flat angles C4'-P-C4' energy: -83.447 flat angles P-C4'-P energy: -46.347 tors. eta vs tors. theta energy: -97.004 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1150.244523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.244523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.259899 (E_RNA) where: Base-Base interactions energy: -813.971 where: short stacking energy: -326.463 Base-Backbone interact. energy: 9.104 local terms energy: -350.392506 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -67.654 flat angles C4'-P-C4' energy: -78.155 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -99.181 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1075.870622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.870622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.997669 (E_RNA) where: Base-Base interactions energy: -792.026 where: short stacking energy: -299.023 Base-Backbone interact. energy: 1.314 local terms energy: -297.285569 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -80.752 Dist. restrs. and SS energy: 12.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1482.672649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.672649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.232724 (E_RNA) where: Base-Base interactions energy: -1062.155 where: short stacking energy: -427.722 Base-Backbone interact. energy: 4.749 local terms energy: -425.826929 where: bonds (distance) C4'-P energy: -72.328 bonds (distance) P-C4' energy: -80.834 flat angles C4'-P-C4' energy: -85.697 flat angles P-C4'-P energy: -63.650 tors. eta vs tors. theta energy: -123.317 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1462.962186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.962186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.624858 (E_RNA) where: Base-Base interactions energy: -1041.189 where: short stacking energy: -429.511 Base-Backbone interact. energy: 4.770 local terms energy: -428.206283 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -86.461 flat angles C4'-P-C4' energy: -84.631 flat angles P-C4'-P energy: -59.332 tors. eta vs tors. theta energy: -131.500 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1391.277731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.277731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.792565 (E_RNA) where: Base-Base interactions energy: -982.386 where: short stacking energy: -407.236 Base-Backbone interact. energy: -0.739 local terms energy: -410.667412 where: bonds (distance) C4'-P energy: -73.440 bonds (distance) P-C4' energy: -80.871 flat angles C4'-P-C4' energy: -86.736 flat angles P-C4'-P energy: -54.079 tors. eta vs tors. theta energy: -115.541 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: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1373.522630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.522630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.971013 (E_RNA) where: Base-Base interactions energy: -988.805 where: short stacking energy: -402.545 Base-Backbone interact. energy: 0.588 local terms energy: -387.753923 where: bonds (distance) C4'-P energy: -78.471 bonds (distance) P-C4' energy: -64.644 flat angles C4'-P-C4' energy: -89.304 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -113.781 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: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1272.398359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.398359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.827108 (E_RNA) where: Base-Base interactions energy: -890.748 where: short stacking energy: -356.972 Base-Backbone interact. energy: 0.743 local terms energy: -386.821902 where: bonds (distance) C4'-P energy: -69.559 bonds (distance) P-C4' energy: -68.186 flat angles C4'-P-C4' energy: -90.876 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -111.423 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1284.998316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.998316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.505507 (E_RNA) where: Base-Base interactions energy: -912.448 where: short stacking energy: -384.810 Base-Backbone interact. energy: -1.843 local terms energy: -375.214247 where: bonds (distance) C4'-P energy: -62.852 bonds (distance) P-C4' energy: -68.786 flat angles C4'-P-C4' energy: -79.364 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -119.754 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: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1218.381892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.381892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.843545 (E_RNA) where: Base-Base interactions energy: -859.746 where: short stacking energy: -351.814 Base-Backbone interact. energy: 1.694 local terms energy: -365.791960 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -70.331 flat angles C4'-P-C4' energy: -82.715 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -104.427 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1169.467525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.467525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.008826 (E_RNA) where: Base-Base interactions energy: -842.253 where: short stacking energy: -341.675 Base-Backbone interact. energy: -0.976 local terms energy: -334.780048 where: bonds (distance) C4'-P energy: -61.542 bonds (distance) P-C4' energy: -60.828 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -47.358 tors. eta vs tors. theta energy: -92.952 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1178.145558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.145558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.545921 (E_RNA) where: Base-Base interactions energy: -837.046 where: short stacking energy: -342.712 Base-Backbone interact. energy: -0.912 local terms energy: -346.587637 where: bonds (distance) C4'-P energy: -72.706 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -72.486 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -99.305 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1076.030512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.030512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.120499 (E_RNA) where: Base-Base interactions energy: -761.493 where: short stacking energy: -311.024 Base-Backbone interact. energy: 0.524 local terms energy: -323.151758 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -83.766 Dist. restrs. and SS energy: 8.090 (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: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1480.702708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.702708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.458793 (E_RNA) where: Base-Base interactions energy: -1038.966 where: short stacking energy: -439.546 Base-Backbone interact. energy: -1.538 local terms energy: -440.954889 where: bonds (distance) C4'-P energy: -79.344 bonds (distance) P-C4' energy: -72.220 flat angles C4'-P-C4' energy: -94.415 flat angles P-C4'-P energy: -66.934 tors. eta vs tors. theta energy: -128.041 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1459.305672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.305672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.701979 (E_RNA) where: Base-Base interactions energy: -1031.329 where: short stacking energy: -425.164 Base-Backbone interact. energy: -1.238 local terms energy: -428.135584 where: bonds (distance) C4'-P energy: -72.280 bonds (distance) P-C4' energy: -84.549 flat angles C4'-P-C4' energy: -88.670 flat angles P-C4'-P energy: -59.535 tors. eta vs tors. theta energy: -123.101 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: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1366.186231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.186231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.682935 (E_RNA) where: Base-Base interactions energy: -978.556 where: short stacking energy: -383.291 Base-Backbone interact. energy: -2.239 local terms energy: -388.887409 where: bonds (distance) C4'-P energy: -69.138 bonds (distance) P-C4' energy: -75.626 flat angles C4'-P-C4' energy: -87.817 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -107.704 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1369.353633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.353633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.372746 (E_RNA) where: Base-Base interactions energy: -969.927 where: short stacking energy: -392.773 Base-Backbone interact. energy: -1.874 local terms energy: -400.571493 where: bonds (distance) C4'-P energy: -65.165 bonds (distance) P-C4' energy: -79.706 flat angles C4'-P-C4' energy: -84.097 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -119.283 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1316.517188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.517188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.182985 (E_RNA) where: Base-Base interactions energy: -930.212 where: short stacking energy: -383.522 Base-Backbone interact. energy: -0.363 local terms energy: -389.607948 where: bonds (distance) C4'-P energy: -69.035 bonds (distance) P-C4' energy: -67.174 flat angles C4'-P-C4' energy: -88.656 flat angles P-C4'-P energy: -63.547 tors. eta vs tors. theta energy: -101.196 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1276.194653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.194653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.535466 (E_RNA) where: Base-Base interactions energy: -920.438 where: short stacking energy: -377.435 Base-Backbone interact. energy: -1.017 local terms energy: -362.080432 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -81.190 flat angles P-C4'-P energy: -53.304 tors. eta vs tors. theta energy: -112.739 Dist. restrs. and SS energy: 7.341 (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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1210.165149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.165149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.320229 (E_RNA) where: Base-Base interactions energy: -880.373 where: short stacking energy: -340.716 Base-Backbone interact. energy: 2.781 local terms energy: -337.728801 where: bonds (distance) C4'-P energy: -57.688 bonds (distance) P-C4' energy: -73.984 flat angles C4'-P-C4' energy: -77.524 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -84.601 Dist. restrs. and SS energy: 5.155 (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: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1188.091624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.091624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.528763 (E_RNA) where: Base-Base interactions energy: -837.848 where: short stacking energy: -336.016 Base-Backbone interact. energy: -1.001 local terms energy: -360.679356 where: bonds (distance) C4'-P energy: -65.073 bonds (distance) P-C4' energy: -67.597 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -50.760 tors. eta vs tors. theta energy: -97.398 Dist. restrs. and SS energy: 11.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1149.207110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.207110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.410800 (E_RNA) where: Base-Base interactions energy: -812.755 where: short stacking energy: -307.517 Base-Backbone interact. energy: -1.960 local terms energy: -339.695387 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -73.430 flat angles C4'-P-C4' energy: -75.765 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -96.434 Dist. restrs. and SS energy: 5.204 (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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1074.520930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.520930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.271290 (E_RNA) where: Base-Base interactions energy: -776.602 where: short stacking energy: -298.985 Base-Backbone interact. energy: 1.194 local terms energy: -304.862675 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -70.340 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -81.252 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: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1483.486810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.486810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.646893 (E_RNA) where: Base-Base interactions energy: -1053.646 where: short stacking energy: -438.984 Base-Backbone interact. energy: -2.933 local terms energy: -427.068628 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -80.966 flat angles C4'-P-C4' energy: -98.619 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -129.253 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1441.509477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.509477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.988995 (E_RNA) where: Base-Base interactions energy: -1019.626 where: short stacking energy: -420.964 Base-Backbone interact. energy: 0.503 local terms energy: -423.865628 where: bonds (distance) C4'-P energy: -72.241 bonds (distance) P-C4' energy: -76.966 flat angles C4'-P-C4' energy: -87.675 flat angles P-C4'-P energy: -63.209 tors. eta vs tors. theta energy: -123.775 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1404.960605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.960605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.736845 (E_RNA) where: Base-Base interactions energy: -993.041 where: short stacking energy: -400.296 Base-Backbone interact. energy: -1.320 local terms energy: -414.375915 where: bonds (distance) C4'-P energy: -80.064 bonds (distance) P-C4' energy: -74.250 flat angles C4'-P-C4' energy: -82.552 flat angles P-C4'-P energy: -56.808 tors. eta vs tors. theta energy: -120.701 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1359.053226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.053226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.880576 (E_RNA) where: Base-Base interactions energy: -956.033 where: short stacking energy: -385.762 Base-Backbone interact. energy: -1.031 local terms energy: -405.816984 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -77.340 flat angles C4'-P-C4' energy: -83.408 flat angles P-C4'-P energy: -56.622 tors. eta vs tors. theta energy: -124.839 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1318.565272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.565272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.830663 (E_RNA) where: Base-Base interactions energy: -919.541 where: short stacking energy: -354.435 Base-Backbone interact. energy: -2.259 local terms energy: -401.030785 where: bonds (distance) C4'-P energy: -83.735 bonds (distance) P-C4' energy: -77.827 flat angles C4'-P-C4' energy: -81.333 flat angles P-C4'-P energy: -56.278 tors. eta vs tors. theta energy: -101.858 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1276.676598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.676598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.565929 (E_RNA) where: Base-Base interactions energy: -916.785 where: short stacking energy: -391.047 Base-Backbone interact. energy: 0.683 local terms energy: -373.464592 where: bonds (distance) C4'-P energy: -68.091 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -85.553 flat angles P-C4'-P energy: -50.686 tors. eta vs tors. theta energy: -109.805 Dist. restrs. and SS energy: 12.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1242.544699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.544699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.221326 (E_RNA) where: Base-Base interactions energy: -888.969 where: short stacking energy: -358.079 Base-Backbone interact. energy: -0.314 local terms energy: -357.938348 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -64.198 flat angles C4'-P-C4' energy: -79.131 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -102.670 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1180.315389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.315389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.085813 (E_RNA) where: Base-Base interactions energy: -849.755 where: short stacking energy: -332.634 Base-Backbone interact. energy: -3.714 local terms energy: -332.616787 where: bonds (distance) C4'-P energy: -65.994 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -81.047 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -97.424 Dist. restrs. and SS energy: 5.770 (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: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1127.123461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.123461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.296239 (E_RNA) where: Base-Base interactions energy: -818.820 where: short stacking energy: -327.583 Base-Backbone interact. energy: 1.978 local terms energy: -317.454476 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -75.758 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -85.393 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1003.765411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.765411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.222534 (E_RNA) where: Base-Base interactions energy: -731.473 where: short stacking energy: -292.259 Base-Backbone interact. energy: -1.372 local terms energy: -286.377197 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -80.183 Dist. restrs. and SS energy: 15.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1462.400898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.400898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.646002 (E_RNA) where: Base-Base interactions energy: -1020.171 where: short stacking energy: -439.002 Base-Backbone interact. energy: -2.034 local terms energy: -442.441014 where: bonds (distance) C4'-P energy: -82.611 bonds (distance) P-C4' energy: -80.001 flat angles C4'-P-C4' energy: -92.592 flat angles P-C4'-P energy: -59.641 tors. eta vs tors. theta energy: -127.596 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1450.432430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.432430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.293057 (E_RNA) where: Base-Base interactions energy: -1017.303 where: short stacking energy: -418.363 Base-Backbone interact. energy: -1.390 local terms energy: -433.599476 where: bonds (distance) C4'-P energy: -73.092 bonds (distance) P-C4' energy: -72.060 flat angles C4'-P-C4' energy: -98.498 flat angles P-C4'-P energy: -66.490 tors. eta vs tors. theta energy: -123.460 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1434.276636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.276636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.365914 (E_RNA) where: Base-Base interactions energy: -1028.213 where: short stacking energy: -404.173 Base-Backbone interact. energy: -2.537 local terms energy: -409.616232 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -70.245 flat angles C4'-P-C4' energy: -92.813 flat angles P-C4'-P energy: -56.049 tors. eta vs tors. theta energy: -120.976 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1368.526457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.526457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.240184 (E_RNA) where: Base-Base interactions energy: -974.575 where: short stacking energy: -399.019 Base-Backbone interact. energy: -1.675 local terms energy: -393.989714 where: bonds (distance) C4'-P energy: -63.644 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -83.868 flat angles P-C4'-P energy: -65.220 tors. eta vs tors. theta energy: -117.752 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: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1315.503812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.503812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.372324 (E_RNA) where: Base-Base interactions energy: -966.490 where: short stacking energy: -362.510 Base-Backbone interact. energy: -3.709 local terms energy: -346.172925 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -52.223 tors. eta vs tors. theta energy: -99.294 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1253.033183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.033183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.170019 (E_RNA) where: Base-Base interactions energy: -891.234 where: short stacking energy: -363.980 Base-Backbone interact. energy: -2.005 local terms energy: -366.931006 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -76.397 flat angles P-C4'-P energy: -57.139 tors. eta vs tors. theta energy: -102.354 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1239.174994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.174994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.352162 (E_RNA) where: Base-Base interactions energy: -896.128 where: short stacking energy: -365.344 Base-Backbone interact. energy: 2.010 local terms energy: -353.233681 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -54.633 tors. eta vs tors. theta energy: -97.183 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1159.309427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.309427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.332796 (E_RNA) where: Base-Base interactions energy: -832.258 where: short stacking energy: -334.011 Base-Backbone interact. energy: -0.315 local terms energy: -332.760520 where: bonds (distance) C4'-P energy: -64.207 bonds (distance) P-C4' energy: -61.476 flat angles C4'-P-C4' energy: -76.537 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -81.382 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1121.764330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.764330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.827415 (E_RNA) where: Base-Base interactions energy: -790.343 where: short stacking energy: -306.873 Base-Backbone interact. energy: 3.087 local terms energy: -343.571105 where: bonds (distance) C4'-P energy: -76.749 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -75.478 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -988.856818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.856818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.090153 (E_RNA) where: Base-Base interactions energy: -698.775 where: short stacking energy: -274.741 Base-Backbone interact. energy: 4.576 local terms energy: -317.890636 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -76.504 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -71.783 Dist. restrs. and SS energy: 23.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1484.947044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.947044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.252903 (E_RNA) where: Base-Base interactions energy: -1050.988 where: short stacking energy: -446.683 Base-Backbone interact. energy: 4.002 local terms energy: -440.267437 where: bonds (distance) C4'-P energy: -72.835 bonds (distance) P-C4' energy: -82.752 flat angles C4'-P-C4' energy: -91.511 flat angles P-C4'-P energy: -66.298 tors. eta vs tors. theta energy: -126.872 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1425.160859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.160859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.071519 (E_RNA) where: Base-Base interactions energy: -1017.611 where: short stacking energy: -417.354 Base-Backbone interact. energy: 1.709 local terms energy: -412.169095 where: bonds (distance) C4'-P energy: -66.736 bonds (distance) P-C4' energy: -81.852 flat angles C4'-P-C4' energy: -89.486 flat angles P-C4'-P energy: -58.042 tors. eta vs tors. theta energy: -116.052 Dist. restrs. and SS energy: 2.911 (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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1412.507706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.507706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.843607 (E_RNA) where: Base-Base interactions energy: -986.851 where: short stacking energy: -416.610 Base-Backbone interact. energy: -4.197 local terms energy: -424.796077 where: bonds (distance) C4'-P energy: -73.620 bonds (distance) P-C4' energy: -77.233 flat angles C4'-P-C4' energy: -89.939 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -129.858 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1381.802726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.802726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.331481 (E_RNA) where: Base-Base interactions energy: -977.198 where: short stacking energy: -410.745 Base-Backbone interact. energy: -2.461 local terms energy: -404.672925 where: bonds (distance) C4'-P energy: -70.852 bonds (distance) P-C4' energy: -67.064 flat angles C4'-P-C4' energy: -85.466 flat angles P-C4'-P energy: -63.381 tors. eta vs tors. theta energy: -117.910 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: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1329.211643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.211643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.510702 (E_RNA) where: Base-Base interactions energy: -957.024 where: short stacking energy: -391.404 Base-Backbone interact. energy: -1.702 local terms energy: -371.784948 where: bonds (distance) C4'-P energy: -71.187 bonds (distance) P-C4' energy: -68.241 flat angles C4'-P-C4' energy: -80.854 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -105.355 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1288.941854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.941854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.583098 (E_RNA) where: Base-Base interactions energy: -911.797 where: short stacking energy: -373.012 Base-Backbone interact. energy: -2.695 local terms energy: -380.091373 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -63.828 flat angles C4'-P-C4' energy: -84.943 flat angles P-C4'-P energy: -65.113 tors. eta vs tors. theta energy: -103.129 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1232.066875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.066875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.005255 (E_RNA) where: Base-Base interactions energy: -878.026 where: short stacking energy: -353.951 Base-Backbone interact. energy: -1.067 local terms energy: -358.912687 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -82.562 flat angles P-C4'-P energy: -50.897 tors. eta vs tors. theta energy: -99.325 Dist. restrs. and SS energy: 5.938 (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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1185.026416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.026416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.420866 (E_RNA) where: Base-Base interactions energy: -840.110 where: short stacking energy: -327.102 Base-Backbone interact. energy: -0.753 local terms energy: -349.558053 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -77.933 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -94.292 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1152.318162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.318162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.139862 (E_RNA) where: Base-Base interactions energy: -840.503 where: short stacking energy: -337.772 Base-Backbone interact. energy: 0.723 local terms energy: -323.359769 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -78.010 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -87.403 Dist. restrs. and SS energy: 10.822 (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: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -999.356878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.356878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.081816 (E_RNA) where: Base-Base interactions energy: -700.100 where: short stacking energy: -274.959 Base-Backbone interact. energy: -1.236 local terms energy: -313.745822 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -61.201 flat angles C4'-P-C4' energy: -73.195 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -76.102 Dist. restrs. and SS energy: 15.725 (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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1476.219644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.219644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.006456 (E_RNA) where: Base-Base interactions energy: -1053.735 where: short stacking energy: -427.470 Base-Backbone interact. energy: 8.401 local terms energy: -433.673241 where: bonds (distance) C4'-P energy: -75.494 bonds (distance) P-C4' energy: -82.262 flat angles C4'-P-C4' energy: -94.328 flat angles P-C4'-P energy: -59.155 tors. eta vs tors. theta energy: -122.434 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: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1426.238332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.238332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.084255 (E_RNA) where: Base-Base interactions energy: -1025.997 where: short stacking energy: -405.345 Base-Backbone interact. energy: -0.957 local terms energy: -403.130988 where: bonds (distance) C4'-P energy: -70.361 bonds (distance) P-C4' energy: -71.125 flat angles C4'-P-C4' energy: -86.001 flat angles P-C4'-P energy: -62.078 tors. eta vs tors. theta energy: -113.565 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1432.966016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.966016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.336533 (E_RNA) where: Base-Base interactions energy: -1011.298 where: short stacking energy: -410.157 Base-Backbone interact. energy: -2.165 local terms energy: -421.873617 where: bonds (distance) C4'-P energy: -74.635 bonds (distance) P-C4' energy: -72.248 flat angles C4'-P-C4' energy: -91.548 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -129.731 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1386.863447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.863447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.572397 (E_RNA) where: Base-Base interactions energy: -981.708 where: short stacking energy: -413.747 Base-Backbone interact. energy: 2.115 local terms energy: -409.979553 where: bonds (distance) C4'-P energy: -76.940 bonds (distance) P-C4' energy: -71.618 flat angles C4'-P-C4' energy: -86.531 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -123.614 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1330.275080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.275080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.314924 (E_RNA) where: Base-Base interactions energy: -927.610 where: short stacking energy: -373.878 Base-Backbone interact. energy: -0.446 local terms energy: -405.258902 where: bonds (distance) C4'-P energy: -75.145 bonds (distance) P-C4' energy: -68.626 flat angles C4'-P-C4' energy: -90.542 flat angles P-C4'-P energy: -58.618 tors. eta vs tors. theta energy: -112.329 Dist. restrs. and SS energy: 3.040 (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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1278.470260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.470260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.425469 (E_RNA) where: Base-Base interactions energy: -912.452 where: short stacking energy: -350.748 Base-Backbone interact. energy: -1.862 local terms energy: -371.111092 where: bonds (distance) C4'-P energy: -73.744 bonds (distance) P-C4' energy: -71.875 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -49.942 tors. eta vs tors. theta energy: -101.624 Dist. restrs. and SS energy: 6.955 (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: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1242.326988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.326988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.029378 (E_RNA) where: Base-Base interactions energy: -877.034 where: short stacking energy: -359.258 Base-Backbone interact. energy: 3.155 local terms energy: -373.149768 where: bonds (distance) C4'-P energy: -77.609 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -81.178 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -106.783 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1117.645878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.645878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.212675 (E_RNA) where: Base-Base interactions energy: -805.013 where: short stacking energy: -317.648 Base-Backbone interact. energy: 1.344 local terms energy: -319.543977 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -71.036 flat angles C4'-P-C4' energy: -70.534 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -74.505 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1174.580310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.580310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.636015 (E_RNA) where: Base-Base interactions energy: -855.273 where: short stacking energy: -342.744 Base-Backbone interact. energy: 2.355 local terms energy: -326.718271 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -103.041 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1016.062134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.062134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.578308 (E_RNA) where: Base-Base interactions energy: -717.604 where: short stacking energy: -278.332 Base-Backbone interact. energy: -0.032 local terms energy: -306.942231 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -73.006 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -77.342 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1461.985465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.985465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.102275 (E_RNA) where: Base-Base interactions energy: -1029.421 where: short stacking energy: -421.650 Base-Backbone interact. energy: 6.200 local terms energy: -439.880842 where: bonds (distance) C4'-P energy: -82.938 bonds (distance) P-C4' energy: -88.362 flat angles C4'-P-C4' energy: -89.825 flat angles P-C4'-P energy: -61.348 tors. eta vs tors. theta energy: -117.408 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1458.553286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.553286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.923237 (E_RNA) where: Base-Base interactions energy: -1034.654 where: short stacking energy: -427.097 Base-Backbone interact. energy: 0.424 local terms energy: -426.692669 where: bonds (distance) C4'-P energy: -76.690 bonds (distance) P-C4' energy: -81.642 flat angles C4'-P-C4' energy: -85.031 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -131.567 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: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1413.196275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.196275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.009988 (E_RNA) where: Base-Base interactions energy: -990.786 where: short stacking energy: -408.685 Base-Backbone interact. energy: -2.548 local terms energy: -422.675787 where: bonds (distance) C4'-P energy: -71.936 bonds (distance) P-C4' energy: -80.741 flat angles C4'-P-C4' energy: -90.676 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -119.874 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1330.651570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.651570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.434076 (E_RNA) where: Base-Base interactions energy: -942.709 where: short stacking energy: -395.689 Base-Backbone interact. energy: -1.616 local terms energy: -390.108632 where: bonds (distance) C4'-P energy: -63.835 bonds (distance) P-C4' energy: -73.318 flat angles C4'-P-C4' energy: -91.248 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -106.986 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1330.650742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.650742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.658364 (E_RNA) where: Base-Base interactions energy: -962.355 where: short stacking energy: -378.085 Base-Backbone interact. energy: 4.980 local terms energy: -376.282766 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -67.342 flat angles C4'-P-C4' energy: -88.730 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -109.639 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1306.656907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.656907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.140811 (E_RNA) where: Base-Base interactions energy: -935.564 where: short stacking energy: -387.397 Base-Backbone interact. energy: -2.932 local terms energy: -370.644670 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -66.648 flat angles C4'-P-C4' energy: -77.495 flat angles P-C4'-P energy: -53.482 tors. eta vs tors. theta energy: -114.489 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1247.190723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.190723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.988905 (E_RNA) where: Base-Base interactions energy: -897.642 where: short stacking energy: -358.721 Base-Backbone interact. energy: 3.930 local terms energy: -356.276602 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -68.446 flat angles C4'-P-C4' energy: -78.569 flat angles P-C4'-P energy: -52.013 tors. eta vs tors. theta energy: -100.244 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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1178.780583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.780583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.318683 (E_RNA) where: Base-Base interactions energy: -834.717 where: short stacking energy: -331.731 Base-Backbone interact. energy: -2.883 local terms energy: -352.718745 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -84.149 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -100.858 Dist. restrs. and SS energy: 11.538 (S_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: 343 Temperature: 1.300000 Total energy: -1148.918218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.918218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.576323 (E_RNA) where: Base-Base interactions energy: -825.487 where: short stacking energy: -329.028 Base-Backbone interact. energy: -0.208 local terms energy: -332.881783 where: bonds (distance) C4'-P energy: -64.783 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -85.365 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1077.368709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.368709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.423577 (E_RNA) where: Base-Base interactions energy: -797.839 where: short stacking energy: -300.366 Base-Backbone interact. energy: 2.922 local terms energy: -286.507005 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -71.056 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1487.146080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.146080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.585378 (E_RNA) where: Base-Base interactions energy: -1057.744 where: short stacking energy: -429.237 Base-Backbone interact. energy: -4.625 local terms energy: -426.216263 where: bonds (distance) C4'-P energy: -75.694 bonds (distance) P-C4' energy: -75.845 flat angles C4'-P-C4' energy: -89.718 flat angles P-C4'-P energy: -62.561 tors. eta vs tors. theta energy: -122.398 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: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1454.841369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.841369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.746510 (E_RNA) where: Base-Base interactions energy: -1042.756 where: short stacking energy: -417.869 Base-Backbone interact. energy: 6.279 local terms energy: -421.269545 where: bonds (distance) C4'-P energy: -70.233 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -94.537 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -121.333 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1405.840366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.840366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.074417 (E_RNA) where: Base-Base interactions energy: -978.847 where: short stacking energy: -397.234 Base-Backbone interact. energy: -1.312 local terms energy: -427.915064 where: bonds (distance) C4'-P energy: -72.798 bonds (distance) P-C4' energy: -77.651 flat angles C4'-P-C4' energy: -88.953 flat angles P-C4'-P energy: -65.794 tors. eta vs tors. theta energy: -122.718 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1314.617448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.617448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.759969 (E_RNA) where: Base-Base interactions energy: -933.687 where: short stacking energy: -382.571 Base-Backbone interact. energy: -0.161 local terms energy: -386.911506 where: bonds (distance) C4'-P energy: -73.407 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -73.940 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -115.560 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: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1318.746605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.746605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.975628 (E_RNA) where: Base-Base interactions energy: -939.342 where: short stacking energy: -374.275 Base-Backbone interact. energy: -1.804 local terms energy: -378.829617 where: bonds (distance) C4'-P energy: -74.398 bonds (distance) P-C4' energy: -74.335 flat angles C4'-P-C4' energy: -80.075 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -98.738 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1306.771747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.771747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.806690 (E_RNA) where: Base-Base interactions energy: -938.970 where: short stacking energy: -389.469 Base-Backbone interact. energy: 5.109 local terms energy: -375.945916 where: bonds (distance) C4'-P energy: -73.549 bonds (distance) P-C4' energy: -63.744 flat angles C4'-P-C4' energy: -84.934 flat angles P-C4'-P energy: -48.987 tors. eta vs tors. theta energy: -104.732 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1228.956177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.956177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.408616 (E_RNA) where: Base-Base interactions energy: -885.077 where: short stacking energy: -360.571 Base-Backbone interact. energy: 1.610 local terms energy: -350.941639 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -74.191 flat angles P-C4'-P energy: -48.360 tors. eta vs tors. theta energy: -104.203 Dist. restrs. and SS energy: 5.452 (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: 344 Temperature: 1.250000 Total energy: -1202.711012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.711012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.269810 (E_RNA) where: Base-Base interactions energy: -860.512 where: short stacking energy: -359.352 Base-Backbone interact. energy: -2.510 local terms energy: -350.247900 where: bonds (distance) C4'-P energy: -68.181 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -78.591 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -101.883 Dist. restrs. and SS energy: 10.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1119.744571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.744571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.430550 (E_RNA) where: Base-Base interactions energy: -815.970 where: short stacking energy: -330.314 Base-Backbone interact. energy: 4.226 local terms energy: -315.687365 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -71.373 flat angles C4'-P-C4' energy: -77.495 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -77.494 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1108.671606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.671606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.410234 (E_RNA) where: Base-Base interactions energy: -799.866 where: short stacking energy: -329.083 Base-Backbone interact. energy: 1.975 local terms energy: -323.519958 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -68.052 flat angles C4'-P-C4' energy: -75.910 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -82.853 Dist. restrs. and SS energy: 12.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1473.850209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.850209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.641263 (E_RNA) where: Base-Base interactions energy: -1052.400 where: short stacking energy: -439.651 Base-Backbone interact. energy: -2.803 local terms energy: -421.437635 where: bonds (distance) C4'-P energy: -63.969 bonds (distance) P-C4' energy: -75.367 flat angles C4'-P-C4' energy: -84.488 flat angles P-C4'-P energy: -68.969 tors. eta vs tors. theta energy: -128.645 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1453.609235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.609235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.047878 (E_RNA) where: Base-Base interactions energy: -1036.807 where: short stacking energy: -428.990 Base-Backbone interact. energy: 4.288 local terms energy: -424.529660 where: bonds (distance) C4'-P energy: -72.793 bonds (distance) P-C4' energy: -76.475 flat angles C4'-P-C4' energy: -89.161 flat angles P-C4'-P energy: -64.049 tors. eta vs tors. theta energy: -122.052 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: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1407.679149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.679149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.487969 (E_RNA) where: Base-Base interactions energy: -998.464 where: short stacking energy: -405.698 Base-Backbone interact. energy: -1.228 local terms energy: -408.796338 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -70.745 flat angles C4'-P-C4' energy: -89.133 flat angles P-C4'-P energy: -62.759 tors. eta vs tors. theta energy: -126.404 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1352.809022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.809022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.123747 (E_RNA) where: Base-Base interactions energy: -963.356 where: short stacking energy: -387.099 Base-Backbone interact. energy: -0.673 local terms energy: -392.094061 where: bonds (distance) C4'-P energy: -67.817 bonds (distance) P-C4' energy: -81.658 flat angles C4'-P-C4' energy: -81.745 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -109.164 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1321.041686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.041686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.741385 (E_RNA) where: Base-Base interactions energy: -938.775 where: short stacking energy: -358.923 Base-Backbone interact. energy: -0.289 local terms energy: -383.676447 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -67.051 flat angles C4'-P-C4' energy: -84.361 flat angles P-C4'-P energy: -55.188 tors. eta vs tors. theta energy: -104.952 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1298.775141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.775141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.863359 (E_RNA) where: Base-Base interactions energy: -908.450 where: short stacking energy: -377.241 Base-Backbone interact. energy: -1.325 local terms energy: -393.087724 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -67.893 flat angles C4'-P-C4' energy: -85.752 flat angles P-C4'-P energy: -68.484 tors. eta vs tors. theta energy: -108.674 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: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1250.715756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.715756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.631663 (E_RNA) where: Base-Base interactions energy: -906.347 where: short stacking energy: -379.523 Base-Backbone interact. energy: 2.013 local terms energy: -355.297641 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -67.391 flat angles C4'-P-C4' energy: -75.517 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -118.223 Dist. restrs. and SS energy: 8.916 (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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1176.968002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.968002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.825850 (E_RNA) where: Base-Base interactions energy: -837.557 where: short stacking energy: -334.338 Base-Backbone interact. energy: -2.353 local terms energy: -345.915314 where: bonds (distance) C4'-P energy: -70.207 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -79.981 flat angles P-C4'-P energy: -48.974 tors. eta vs tors. theta energy: -91.016 Dist. restrs. and SS energy: 8.858 (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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1098.880203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.880203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.765640 (E_RNA) where: Base-Base interactions energy: -773.397 where: short stacking energy: -297.499 Base-Backbone interact. energy: 0.064 local terms energy: -334.432795 where: bonds (distance) C4'-P energy: -73.370 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -83.077 Dist. restrs. and SS energy: 8.885 (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: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1107.847248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.847248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.459845 (E_RNA) where: Base-Base interactions energy: -799.066 where: short stacking energy: -309.235 Base-Backbone interact. energy: -0.290 local terms energy: -312.103940 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -69.771 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -87.216 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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1492.286913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.286913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.956988 (E_RNA) where: Base-Base interactions energy: -1057.175 where: short stacking energy: -449.219 Base-Backbone interact. energy: -2.273 local terms energy: -435.509078 where: bonds (distance) C4'-P energy: -80.607 bonds (distance) P-C4' energy: -78.885 flat angles C4'-P-C4' energy: -88.247 flat angles P-C4'-P energy: -64.346 tors. eta vs tors. theta energy: -123.424 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: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1446.112452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.112452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.855038 (E_RNA) where: Base-Base interactions energy: -1029.835 where: short stacking energy: -417.704 Base-Backbone interact. energy: -1.383 local terms energy: -415.636904 where: bonds (distance) C4'-P energy: -71.880 bonds (distance) P-C4' energy: -79.873 flat angles C4'-P-C4' energy: -91.253 flat angles P-C4'-P energy: -51.716 tors. eta vs tors. theta energy: -120.915 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: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1411.847948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.847948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.906374 (E_RNA) where: Base-Base interactions energy: -1020.494 where: short stacking energy: -408.343 Base-Backbone interact. energy: 2.182 local terms energy: -396.594393 where: bonds (distance) C4'-P energy: -57.461 bonds (distance) P-C4' energy: -80.131 flat angles C4'-P-C4' energy: -84.309 flat angles P-C4'-P energy: -58.509 tors. eta vs tors. theta energy: -116.184 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: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1360.127873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.127873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.354898 (E_RNA) where: Base-Base interactions energy: -951.749 where: short stacking energy: -400.122 Base-Backbone interact. energy: -0.459 local terms energy: -412.146518 where: bonds (distance) C4'-P energy: -73.166 bonds (distance) P-C4' energy: -87.034 flat angles C4'-P-C4' energy: -77.405 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -120.590 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1343.388776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.388776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.996327 (E_RNA) where: Base-Base interactions energy: -964.130 where: short stacking energy: -384.751 Base-Backbone interact. energy: 0.107 local terms energy: -380.973121 where: bonds (distance) C4'-P energy: -70.190 bonds (distance) P-C4' energy: -69.835 flat angles C4'-P-C4' energy: -67.813 flat angles P-C4'-P energy: -53.825 tors. eta vs tors. theta energy: -119.311 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1274.365352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.365352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.306173 (E_RNA) where: Base-Base interactions energy: -917.515 where: short stacking energy: -348.389 Base-Backbone interact. energy: 7.372 local terms energy: -365.162850 where: bonds (distance) C4'-P energy: -63.357 bonds (distance) P-C4' energy: -64.167 flat angles C4'-P-C4' energy: -76.940 flat angles P-C4'-P energy: -60.712 tors. eta vs tors. theta energy: -99.986 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1254.447081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.447081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.347900 (E_RNA) where: Base-Base interactions energy: -889.744 where: short stacking energy: -372.715 Base-Backbone interact. energy: -3.120 local terms energy: -367.483672 where: bonds (distance) C4'-P energy: -67.530 bonds (distance) P-C4' energy: -71.914 flat angles C4'-P-C4' energy: -85.424 flat angles P-C4'-P energy: -44.776 tors. eta vs tors. theta energy: -97.839 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1222.976963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.976963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.744263 (E_RNA) where: Base-Base interactions energy: -883.458 where: short stacking energy: -348.497 Base-Backbone interact. energy: 2.330 local terms energy: -347.616074 where: bonds (distance) C4'-P energy: -67.038 bonds (distance) P-C4' energy: -72.757 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -100.632 Dist. restrs. and SS energy: 5.767 (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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1094.214966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.214966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.144372 (E_RNA) where: Base-Base interactions energy: -778.034 where: short stacking energy: -299.857 Base-Backbone interact. energy: -0.858 local terms energy: -321.252672 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -66.980 flat angles C4'-P-C4' energy: -83.320 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -70.455 Dist. restrs. and SS energy: 5.929 (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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1074.319089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.319089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.292439 (E_RNA) where: Base-Base interactions energy: -770.506 where: short stacking energy: -296.437 Base-Backbone interact. energy: 0.413 local terms energy: -315.199548 where: bonds (distance) C4'-P energy: -63.830 bonds (distance) P-C4' energy: -72.380 flat angles C4'-P-C4' energy: -67.620 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -68.870 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1465.942841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.942841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.892714 (E_RNA) where: Base-Base interactions energy: -1030.736 where: short stacking energy: -417.387 Base-Backbone interact. energy: -1.409 local terms energy: -436.747070 where: bonds (distance) C4'-P energy: -81.057 bonds (distance) P-C4' energy: -78.362 flat angles C4'-P-C4' energy: -89.094 flat angles P-C4'-P energy: -69.716 tors. eta vs tors. theta energy: -118.517 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1435.593562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.593562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.954785 (E_RNA) where: Base-Base interactions energy: -1034.902 where: short stacking energy: -427.295 Base-Backbone interact. energy: -1.061 local terms energy: -400.991681 where: bonds (distance) C4'-P energy: -66.088 bonds (distance) P-C4' energy: -67.030 flat angles C4'-P-C4' energy: -86.772 flat angles P-C4'-P energy: -64.301 tors. eta vs tors. theta energy: -116.800 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1399.449221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.449221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.172833 (E_RNA) where: Base-Base interactions energy: -988.112 where: short stacking energy: -400.141 Base-Backbone interact. energy: -0.524 local terms energy: -412.537043 where: bonds (distance) C4'-P energy: -79.691 bonds (distance) P-C4' energy: -75.343 flat angles C4'-P-C4' energy: -89.705 flat angles P-C4'-P energy: -61.261 tors. eta vs tors. theta energy: -106.536 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1350.257021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.257021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.937122 (E_RNA) where: Base-Base interactions energy: -966.377 where: short stacking energy: -388.345 Base-Backbone interact. energy: -1.569 local terms energy: -385.990899 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -71.290 flat angles C4'-P-C4' energy: -88.852 flat angles P-C4'-P energy: -58.768 tors. eta vs tors. theta energy: -110.818 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1346.337464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.337464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.376990 (E_RNA) where: Base-Base interactions energy: -953.827 where: short stacking energy: -393.064 Base-Backbone interact. energy: -0.475 local terms energy: -395.075228 where: bonds (distance) C4'-P energy: -69.426 bonds (distance) P-C4' energy: -75.051 flat angles C4'-P-C4' energy: -76.271 flat angles P-C4'-P energy: -57.434 tors. eta vs tors. theta energy: -116.893 Dist. restrs. and SS energy: 3.040 (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: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1273.499089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.499089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.551527 (E_RNA) where: Base-Base interactions energy: -929.506 where: short stacking energy: -364.900 Base-Backbone interact. energy: -0.619 local terms energy: -351.426378 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -82.019 flat angles P-C4'-P energy: -51.252 tors. eta vs tors. theta energy: -100.069 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: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1224.824326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.824326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.630638 (E_RNA) where: Base-Base interactions energy: -880.518 where: short stacking energy: -341.696 Base-Backbone interact. energy: 3.906 local terms energy: -354.018839 where: bonds (distance) C4'-P energy: -63.012 bonds (distance) P-C4' energy: -69.920 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -50.229 tors. eta vs tors. theta energy: -97.388 Dist. restrs. and SS energy: 5.806 (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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1170.104692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.104692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.445928 (E_RNA) where: Base-Base interactions energy: -834.246 where: short stacking energy: -323.117 Base-Backbone interact. energy: 5.022 local terms energy: -349.221973 where: bonds (distance) C4'-P energy: -61.198 bonds (distance) P-C4' energy: -75.875 flat angles C4'-P-C4' energy: -70.924 flat angles P-C4'-P energy: -51.551 tors. eta vs tors. theta energy: -89.673 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1074.962282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.962282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.659774 (E_RNA) where: Base-Base interactions energy: -786.603 where: short stacking energy: -299.666 Base-Backbone interact. energy: -2.480 local terms energy: -295.577472 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -60.489 flat angles C4'-P-C4' energy: -74.980 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -80.993 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: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1089.461102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.461102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.072468 (E_RNA) where: Base-Base interactions energy: -796.147 where: short stacking energy: -301.467 Base-Backbone interact. energy: -3.627 local terms energy: -300.298885 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -50.899 tors. eta vs tors. theta energy: -78.528 Dist. restrs. and SS energy: 10.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1492.039516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.039516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.872954 (E_RNA) where: Base-Base interactions energy: -1063.273 where: short stacking energy: -439.600 Base-Backbone interact. energy: -1.143 local terms energy: -430.456476 where: bonds (distance) C4'-P energy: -74.966 bonds (distance) P-C4' energy: -73.758 flat angles C4'-P-C4' energy: -89.806 flat angles P-C4'-P energy: -68.789 tors. eta vs tors. theta energy: -123.139 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1468.731075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.731075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.081974 (E_RNA) where: Base-Base interactions energy: -1046.016 where: short stacking energy: -419.241 Base-Backbone interact. energy: -2.289 local terms energy: -420.776969 where: bonds (distance) C4'-P energy: -71.262 bonds (distance) P-C4' energy: -82.507 flat angles C4'-P-C4' energy: -93.054 flat angles P-C4'-P energy: -55.327 tors. eta vs tors. theta energy: -118.628 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1409.255247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.255247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.713163 (E_RNA) where: Base-Base interactions energy: -993.658 where: short stacking energy: -401.963 Base-Backbone interact. energy: 2.250 local terms energy: -419.305056 where: bonds (distance) C4'-P energy: -70.004 bonds (distance) P-C4' energy: -80.076 flat angles C4'-P-C4' energy: -90.386 flat angles P-C4'-P energy: -66.470 tors. eta vs tors. theta energy: -112.369 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1345.587250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.587250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.779550 (E_RNA) where: Base-Base interactions energy: -976.268 where: short stacking energy: -402.855 Base-Backbone interact. energy: 0.828 local terms energy: -376.339688 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -81.932 flat angles P-C4'-P energy: -48.121 tors. eta vs tors. theta energy: -108.468 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1341.319382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.319382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.014635 (E_RNA) where: Base-Base interactions energy: -955.601 where: short stacking energy: -393.576 Base-Backbone interact. energy: -0.117 local terms energy: -393.296356 where: bonds (distance) C4'-P energy: -72.105 bonds (distance) P-C4' energy: -73.211 flat angles C4'-P-C4' energy: -89.258 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -114.178 Dist. restrs. and SS energy: 7.695 (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: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1302.880563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.880563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.904068 (E_RNA) where: Base-Base interactions energy: -928.170 where: short stacking energy: -360.891 Base-Backbone interact. energy: -1.217 local terms energy: -375.516608 where: bonds (distance) C4'-P energy: -72.013 bonds (distance) P-C4' energy: -72.209 flat angles C4'-P-C4' energy: -77.010 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -104.038 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: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1240.074343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.074343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.005081 (E_RNA) where: Base-Base interactions energy: -905.463 where: short stacking energy: -374.357 Base-Backbone interact. energy: 1.475 local terms energy: -339.016507 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -79.801 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -105.874 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1156.857791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.857791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.436603 (E_RNA) where: Base-Base interactions energy: -826.927 where: short stacking energy: -321.171 Base-Backbone interact. energy: -1.941 local terms energy: -331.568369 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -74.355 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -94.102 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1158.220411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.220411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.176934 (E_RNA) where: Base-Base interactions energy: -836.854 where: short stacking energy: -335.246 Base-Backbone interact. energy: -0.101 local terms energy: -331.222168 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -71.741 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -99.449 Dist. restrs. and SS energy: 9.957 (S_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: 348 Temperature: 1.350000 Total energy: -1056.287742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.287742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.244320 (E_RNA) where: Base-Base interactions energy: -756.680 where: short stacking energy: -292.460 Base-Backbone interact. energy: 0.417 local terms energy: -305.980989 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -48.805 tors. eta vs tors. theta energy: -74.360 Dist. restrs. and SS energy: 5.957 (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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1469.781805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.781805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.365848 (E_RNA) where: Base-Base interactions energy: -1054.024 where: short stacking energy: -421.843 Base-Backbone interact. energy: 0.485 local terms energy: -418.826986 where: bonds (distance) C4'-P energy: -81.903 bonds (distance) P-C4' energy: -73.575 flat angles C4'-P-C4' energy: -84.053 flat angles P-C4'-P energy: -59.595 tors. eta vs tors. theta energy: -119.701 Dist. restrs. and SS energy: 2.584 (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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1439.853409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.853409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.782552 (E_RNA) where: Base-Base interactions energy: -1017.898 where: short stacking energy: -418.375 Base-Backbone interact. energy: -4.259 local terms energy: -418.626094 where: bonds (distance) C4'-P energy: -61.065 bonds (distance) P-C4' energy: -83.346 flat angles C4'-P-C4' energy: -87.891 flat angles P-C4'-P energy: -62.625 tors. eta vs tors. theta energy: -123.699 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1407.961928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.961928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.016740 (E_RNA) where: Base-Base interactions energy: -1019.369 where: short stacking energy: -415.700 Base-Backbone interact. energy: 0.728 local terms energy: -391.376037 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -83.499 flat angles P-C4'-P energy: -54.987 tors. eta vs tors. theta energy: -120.872 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1352.963018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.963018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.026577 (E_RNA) where: Base-Base interactions energy: -971.342 where: short stacking energy: -403.995 Base-Backbone interact. energy: -1.759 local terms energy: -381.925791 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -69.175 flat angles C4'-P-C4' energy: -84.908 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -113.545 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: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1318.584063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.584063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.682792 (E_RNA) where: Base-Base interactions energy: -948.268 where: short stacking energy: -391.129 Base-Backbone interact. energy: -2.147 local terms energy: -373.267238 where: bonds (distance) C4'-P energy: -64.629 bonds (distance) P-C4' energy: -69.401 flat angles C4'-P-C4' energy: -76.459 flat angles P-C4'-P energy: -54.547 tors. eta vs tors. theta energy: -108.232 Dist. restrs. and SS energy: 5.099 (S_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: 349 Temperature: 1.150000 Total energy: -1317.655299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.655299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.092677 (E_RNA) where: Base-Base interactions energy: -934.190 where: short stacking energy: -378.686 Base-Backbone interact. energy: 1.240 local terms energy: -389.142364 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -72.041 flat angles C4'-P-C4' energy: -86.387 flat angles P-C4'-P energy: -59.661 tors. eta vs tors. theta energy: -114.848 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1247.118604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.118604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.695225 (E_RNA) where: Base-Base interactions energy: -880.965 where: short stacking energy: -359.931 Base-Backbone interact. energy: 2.241 local terms energy: -372.971706 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -76.921 flat angles C4'-P-C4' energy: -70.284 flat angles P-C4'-P energy: -50.769 tors. eta vs tors. theta energy: -104.546 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1164.867574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.867574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.704832 (E_RNA) where: Base-Base interactions energy: -844.229 where: short stacking energy: -331.927 Base-Backbone interact. energy: 0.406 local terms energy: -333.881906 where: bonds (distance) C4'-P energy: -81.879 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -92.352 Dist. restrs. and SS energy: 12.837 (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: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1163.506674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.506674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.686072 (E_RNA) where: Base-Base interactions energy: -824.095 where: short stacking energy: -324.965 Base-Backbone interact. energy: -0.373 local terms energy: -345.218038 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -72.743 flat angles C4'-P-C4' energy: -74.306 flat angles P-C4'-P energy: -48.464 tors. eta vs tors. theta energy: -91.036 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1040.004510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.004510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.908811 (E_RNA) where: Base-Base interactions energy: -739.310 where: short stacking energy: -278.957 Base-Backbone interact. energy: 11.049 local terms energy: -319.648127 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -74.466 flat angles C4'-P-C4' energy: -65.054 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1465.824924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.824924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.192523 (E_RNA) where: Base-Base interactions energy: -1035.292 where: short stacking energy: -430.719 Base-Backbone interact. energy: 0.976 local terms energy: -431.876682 where: bonds (distance) C4'-P energy: -72.309 bonds (distance) P-C4' energy: -83.008 flat angles C4'-P-C4' energy: -94.408 flat angles P-C4'-P energy: -58.694 tors. eta vs tors. theta energy: -123.458 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1451.061027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.061027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.434587 (E_RNA) where: Base-Base interactions energy: -1023.633 where: short stacking energy: -433.411 Base-Backbone interact. energy: -1.037 local terms energy: -427.764984 where: bonds (distance) C4'-P energy: -79.186 bonds (distance) P-C4' energy: -68.959 flat angles C4'-P-C4' energy: -93.985 flat angles P-C4'-P energy: -66.586 tors. eta vs tors. theta energy: -119.048 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1421.654094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.654094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.953556 (E_RNA) where: Base-Base interactions energy: -1015.045 where: short stacking energy: -423.573 Base-Backbone interact. energy: -4.341 local terms energy: -403.568131 where: bonds (distance) C4'-P energy: -67.328 bonds (distance) P-C4' energy: -74.747 flat angles C4'-P-C4' energy: -86.404 flat angles P-C4'-P energy: -55.084 tors. eta vs tors. theta energy: -120.006 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1342.210058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.210058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.710061 (E_RNA) where: Base-Base interactions energy: -934.066 where: short stacking energy: -398.378 Base-Backbone interact. energy: -1.585 local terms energy: -414.058830 where: bonds (distance) C4'-P energy: -71.100 bonds (distance) P-C4' energy: -75.347 flat angles C4'-P-C4' energy: -81.864 flat angles P-C4'-P energy: -64.907 tors. eta vs tors. theta energy: -120.842 Dist. restrs. and SS energy: 7.500 (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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1357.251541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.251541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.699621 (E_RNA) where: Base-Base interactions energy: -956.458 where: short stacking energy: -397.415 Base-Backbone interact. energy: 4.129 local terms energy: -406.371067 where: bonds (distance) C4'-P energy: -74.514 bonds (distance) P-C4' energy: -71.965 flat angles C4'-P-C4' energy: -86.359 flat angles P-C4'-P energy: -56.254 tors. eta vs tors. theta energy: -117.279 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: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1303.844738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.844738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.753836 (E_RNA) where: Base-Base interactions energy: -924.997 where: short stacking energy: -375.757 Base-Backbone interact. energy: 0.826 local terms energy: -383.583073 where: bonds (distance) C4'-P energy: -66.926 bonds (distance) P-C4' energy: -69.433 flat angles C4'-P-C4' energy: -75.366 flat angles P-C4'-P energy: -59.636 tors. eta vs tors. theta energy: -112.223 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: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1251.131959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.131959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.180187 (E_RNA) where: Base-Base interactions energy: -901.134 where: short stacking energy: -349.318 Base-Backbone interact. energy: -0.509 local terms energy: -350.537217 where: bonds (distance) C4'-P energy: -63.273 bonds (distance) P-C4' energy: -73.754 flat angles C4'-P-C4' energy: -70.487 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -95.597 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1176.543730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.543730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.135261 (E_RNA) where: Base-Base interactions energy: -861.054 where: short stacking energy: -349.635 Base-Backbone interact. energy: -0.324 local terms energy: -325.757452 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -73.172 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -91.476 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1119.247989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.247989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.046083 (E_RNA) where: Base-Base interactions energy: -805.768 where: short stacking energy: -319.434 Base-Backbone interact. energy: -3.099 local terms energy: -315.179131 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -77.255 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -86.990 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1077.365974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.365974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.295461 (E_RNA) where: Base-Base interactions energy: -763.254 where: short stacking energy: -302.583 Base-Backbone interact. energy: 1.323 local terms energy: -329.364637 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -72.697 flat angles C4'-P-C4' energy: -75.760 flat angles P-C4'-P energy: -44.631 tors. eta vs tors. theta energy: -83.732 Dist. restrs. and SS energy: 13.929 (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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1490.407182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.407182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.867316 (E_RNA) where: Base-Base interactions energy: -1035.116 where: short stacking energy: -421.641 Base-Backbone interact. energy: -2.855 local terms energy: -452.896620 where: bonds (distance) C4'-P energy: -84.534 bonds (distance) P-C4' energy: -85.069 flat angles C4'-P-C4' energy: -91.278 flat angles P-C4'-P energy: -65.275 tors. eta vs tors. theta energy: -126.741 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1459.289802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.289802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.649709 (E_RNA) where: Base-Base interactions energy: -1024.914 where: short stacking energy: -417.909 Base-Backbone interact. energy: -1.351 local terms energy: -435.385381 where: bonds (distance) C4'-P energy: -73.578 bonds (distance) P-C4' energy: -84.201 flat angles C4'-P-C4' energy: -86.750 flat angles P-C4'-P energy: -64.618 tors. eta vs tors. theta energy: -126.238 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1424.025233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.025233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.049530 (E_RNA) where: Base-Base interactions energy: -1006.868 where: short stacking energy: -410.982 Base-Backbone interact. energy: -2.487 local terms energy: -419.694297 where: bonds (distance) C4'-P energy: -72.198 bonds (distance) P-C4' energy: -77.464 flat angles C4'-P-C4' energy: -91.115 flat angles P-C4'-P energy: -56.113 tors. eta vs tors. theta energy: -122.805 Dist. restrs. and SS energy: 5.024 (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: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1355.269096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.269096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.252987 (E_RNA) where: Base-Base interactions energy: -972.231 where: short stacking energy: -391.765 Base-Backbone interact. energy: -3.954 local terms energy: -383.068398 where: bonds (distance) C4'-P energy: -69.921 bonds (distance) P-C4' energy: -73.021 flat angles C4'-P-C4' energy: -78.311 flat angles P-C4'-P energy: -48.474 tors. eta vs tors. theta energy: -113.341 Dist. restrs. and SS energy: 3.984 (S_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: 351 Temperature: 1.100000 Total energy: -1333.197577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.197577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.020640 (E_RNA) where: Base-Base interactions energy: -963.000 where: short stacking energy: -398.315 Base-Backbone interact. energy: -0.532 local terms energy: -374.488391 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -67.452 flat angles C4'-P-C4' energy: -92.086 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -110.186 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1296.003751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.003751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.925687 (E_RNA) where: Base-Base interactions energy: -931.895 where: short stacking energy: -386.207 Base-Backbone interact. energy: -2.334 local terms energy: -366.696498 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -64.535 flat angles C4'-P-C4' energy: -81.545 flat angles P-C4'-P energy: -59.293 tors. eta vs tors. theta energy: -106.815 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1242.153608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.153608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.189986 (E_RNA) where: Base-Base interactions energy: -906.840 where: short stacking energy: -350.145 Base-Backbone interact. energy: 1.997 local terms energy: -340.346591 where: bonds (distance) C4'-P energy: -61.953 bonds (distance) P-C4' energy: -65.802 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -98.226 Dist. restrs. and SS energy: 3.036 (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: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1167.442548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.442548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.718184 (E_RNA) where: Base-Base interactions energy: -821.049 where: short stacking energy: -323.452 Base-Backbone interact. energy: -1.052 local terms energy: -356.616866 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -70.258 flat angles C4'-P-C4' energy: -79.654 flat angles P-C4'-P energy: -52.529 tors. eta vs tors. theta energy: -92.131 Dist. restrs. and SS energy: 11.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1124.194820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.194820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.433262 (E_RNA) where: Base-Base interactions energy: -808.969 where: short stacking energy: -319.560 Base-Backbone interact. energy: -1.610 local terms energy: -323.854833 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -85.561 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1066.712753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.712753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.830992 (E_RNA) where: Base-Base interactions energy: -789.050 where: short stacking energy: -312.539 Base-Backbone interact. energy: 0.098 local terms energy: -294.878548 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -70.221 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -78.055 Dist. restrs. and SS energy: 17.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1481.740527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.740527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.709742 (E_RNA) where: Base-Base interactions energy: -1038.567 where: short stacking energy: -430.153 Base-Backbone interact. energy: -2.882 local terms energy: -441.260432 where: bonds (distance) C4'-P energy: -83.645 bonds (distance) P-C4' energy: -71.678 flat angles C4'-P-C4' energy: -90.435 flat angles P-C4'-P energy: -67.742 tors. eta vs tors. theta energy: -127.760 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1463.725693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.725693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.957095 (E_RNA) where: Base-Base interactions energy: -1039.105 where: short stacking energy: -426.218 Base-Backbone interact. energy: -2.094 local terms energy: -425.758182 where: bonds (distance) C4'-P energy: -81.060 bonds (distance) P-C4' energy: -86.113 flat angles C4'-P-C4' energy: -83.038 flat angles P-C4'-P energy: -59.656 tors. eta vs tors. theta energy: -115.891 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1376.855739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.855739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.428604 (E_RNA) where: Base-Base interactions energy: -980.888 where: short stacking energy: -411.924 Base-Backbone interact. energy: -2.812 local terms energy: -401.728170 where: bonds (distance) C4'-P energy: -77.260 bonds (distance) P-C4' energy: -69.676 flat angles C4'-P-C4' energy: -85.340 flat angles P-C4'-P energy: -57.014 tors. eta vs tors. theta energy: -112.437 Dist. restrs. and SS energy: 8.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1396.849096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.849096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.389417 (E_RNA) where: Base-Base interactions energy: -978.484 where: short stacking energy: -408.770 Base-Backbone interact. energy: -0.736 local terms energy: -419.169446 where: bonds (distance) C4'-P energy: -68.249 bonds (distance) P-C4' energy: -80.693 flat angles C4'-P-C4' energy: -91.694 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -121.678 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1349.747464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.747464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.322647 (E_RNA) where: Base-Base interactions energy: -959.476 where: short stacking energy: -392.337 Base-Backbone interact. energy: 1.537 local terms energy: -394.383085 where: bonds (distance) C4'-P energy: -68.069 bonds (distance) P-C4' energy: -73.124 flat angles C4'-P-C4' energy: -82.965 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -113.222 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1292.492056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.492056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.936072 (E_RNA) where: Base-Base interactions energy: -919.000 where: short stacking energy: -369.404 Base-Backbone interact. energy: 0.748 local terms energy: -379.684189 where: bonds (distance) C4'-P energy: -71.891 bonds (distance) P-C4' energy: -64.447 flat angles C4'-P-C4' energy: -79.328 flat angles P-C4'-P energy: -58.557 tors. eta vs tors. theta energy: -105.461 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1231.652789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.652789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.864228 (E_RNA) where: Base-Base interactions energy: -889.894 where: short stacking energy: -348.914 Base-Backbone interact. energy: -1.924 local terms energy: -345.045745 where: bonds (distance) C4'-P energy: -65.694 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -55.899 tors. eta vs tors. theta energy: -92.644 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1158.709612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.709612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.193907 (E_RNA) where: Base-Base interactions energy: -811.746 where: short stacking energy: -315.948 Base-Backbone interact. energy: -3.720 local terms energy: -351.727691 where: bonds (distance) C4'-P energy: -64.346 bonds (distance) P-C4' energy: -71.325 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -58.025 tors. eta vs tors. theta energy: -92.100 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1160.111240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.111240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.081543 (E_RNA) where: Base-Base interactions energy: -843.652 where: short stacking energy: -339.634 Base-Backbone interact. energy: 7.706 local terms energy: -333.135424 where: bonds (distance) C4'-P energy: -68.948 bonds (distance) P-C4' energy: -64.220 flat angles C4'-P-C4' energy: -67.626 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -91.587 Dist. restrs. and SS energy: 8.970 (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: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1055.899528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.899528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.705248 (E_RNA) where: Base-Base interactions energy: -754.314 where: short stacking energy: -296.997 Base-Backbone interact. energy: -1.660 local terms energy: -312.732142 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -81.186 Dist. restrs. and SS energy: 12.806 (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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1486.387246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.387246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.194207 (E_RNA) where: Base-Base interactions energy: -1046.872 where: short stacking energy: -435.122 Base-Backbone interact. energy: 0.997 local terms energy: -441.319341 where: bonds (distance) C4'-P energy: -83.657 bonds (distance) P-C4' energy: -81.694 flat angles C4'-P-C4' energy: -85.459 flat angles P-C4'-P energy: -61.030 tors. eta vs tors. theta energy: -129.478 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1463.035888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.035888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.461401 (E_RNA) where: Base-Base interactions energy: -1038.840 where: short stacking energy: -429.569 Base-Backbone interact. energy: -3.260 local terms energy: -423.361487 where: bonds (distance) C4'-P energy: -74.250 bonds (distance) P-C4' energy: -71.930 flat angles C4'-P-C4' energy: -95.909 flat angles P-C4'-P energy: -59.118 tors. eta vs tors. theta energy: -122.154 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1382.950893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.950893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.211771 (E_RNA) where: Base-Base interactions energy: -988.036 where: short stacking energy: -395.790 Base-Backbone interact. energy: -3.768 local terms energy: -394.408032 where: bonds (distance) C4'-P energy: -75.408 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -80.320 flat angles P-C4'-P energy: -53.520 tors. eta vs tors. theta energy: -116.970 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1398.786710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.786710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.725746 (E_RNA) where: Base-Base interactions energy: -975.206 where: short stacking energy: -401.164 Base-Backbone interact. energy: 5.241 local terms energy: -429.760256 where: bonds (distance) C4'-P energy: -81.258 bonds (distance) P-C4' energy: -68.300 flat angles C4'-P-C4' energy: -90.038 flat angles P-C4'-P energy: -64.263 tors. eta vs tors. theta energy: -125.901 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: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1332.108480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.108480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.732166 (E_RNA) where: Base-Base interactions energy: -945.111 where: short stacking energy: -381.936 Base-Backbone interact. energy: 2.483 local terms energy: -392.104296 where: bonds (distance) C4'-P energy: -69.342 bonds (distance) P-C4' energy: -71.219 flat angles C4'-P-C4' energy: -84.222 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -119.401 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1285.787798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.787798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.701122 (E_RNA) where: Base-Base interactions energy: -901.818 where: short stacking energy: -365.209 Base-Backbone interact. energy: -1.926 local terms energy: -390.957555 where: bonds (distance) C4'-P energy: -76.802 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -87.021 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -108.822 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1218.277615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.277615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.791764 (E_RNA) where: Base-Base interactions energy: -884.125 where: short stacking energy: -343.491 Base-Backbone interact. energy: 6.476 local terms energy: -343.142836 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -71.435 flat angles P-C4'-P energy: -59.017 tors. eta vs tors. theta energy: -97.159 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: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1183.707755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.707755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.135565 (E_RNA) where: Base-Base interactions energy: -856.379 where: short stacking energy: -348.865 Base-Backbone interact. energy: 6.638 local terms energy: -346.395058 where: bonds (distance) C4'-P energy: -71.717 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -77.107 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -95.737 Dist. restrs. and SS energy: 12.428 (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: 353 Temperature: 1.300000 Total energy: -1133.256279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.256279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.578460 (E_RNA) where: Base-Base interactions energy: -818.306 where: short stacking energy: -314.103 Base-Backbone interact. energy: 2.383 local terms energy: -325.655845 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -72.514 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -89.388 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1046.826484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.826484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.543614 (E_RNA) where: Base-Base interactions energy: -755.873 where: short stacking energy: -310.043 Base-Backbone interact. energy: 1.831 local terms energy: -309.501795 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -75.029 flat angles P-C4'-P energy: -45.996 tors. eta vs tors. theta energy: -92.134 Dist. restrs. and SS energy: 16.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1484.552284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.552284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.641241 (E_RNA) where: Base-Base interactions energy: -1055.537 where: short stacking energy: -432.654 Base-Backbone interact. energy: 0.419 local terms energy: -431.523500 where: bonds (distance) C4'-P energy: -75.836 bonds (distance) P-C4' energy: -78.285 flat angles C4'-P-C4' energy: -91.653 flat angles P-C4'-P energy: -64.219 tors. eta vs tors. theta energy: -121.530 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1443.937480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.937480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.384086 (E_RNA) where: Base-Base interactions energy: -1021.909 where: short stacking energy: -421.494 Base-Backbone interact. energy: -1.335 local terms energy: -421.140100 where: bonds (distance) C4'-P energy: -68.575 bonds (distance) P-C4' energy: -87.481 flat angles C4'-P-C4' energy: -84.045 flat angles P-C4'-P energy: -55.181 tors. eta vs tors. theta energy: -125.858 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: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1420.505126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.505126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.107291 (E_RNA) where: Base-Base interactions energy: -1009.920 where: short stacking energy: -402.216 Base-Backbone interact. energy: -0.928 local terms energy: -412.259731 where: bonds (distance) C4'-P energy: -72.791 bonds (distance) P-C4' energy: -77.254 flat angles C4'-P-C4' energy: -84.248 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -125.294 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1346.681729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.681729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.890298 (E_RNA) where: Base-Base interactions energy: -948.484 where: short stacking energy: -386.305 Base-Backbone interact. energy: -1.836 local terms energy: -400.569580 where: bonds (distance) C4'-P energy: -76.683 bonds (distance) P-C4' energy: -70.389 flat angles C4'-P-C4' energy: -84.429 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -118.628 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1326.344559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.344559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.209599 (E_RNA) where: Base-Base interactions energy: -944.890 where: short stacking energy: -377.925 Base-Backbone interact. energy: -1.220 local terms energy: -384.099006 where: bonds (distance) C4'-P energy: -65.207 bonds (distance) P-C4' energy: -76.845 flat angles C4'-P-C4' energy: -86.567 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -113.760 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1292.907547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.907547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.404016 (E_RNA) where: Base-Base interactions energy: -923.382 where: short stacking energy: -373.912 Base-Backbone interact. energy: -2.674 local terms energy: -372.347791 where: bonds (distance) C4'-P energy: -69.228 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -74.731 flat angles P-C4'-P energy: -56.355 tors. eta vs tors. theta energy: -105.591 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1212.624832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.624832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.682083 (E_RNA) where: Base-Base interactions energy: -861.678 where: short stacking energy: -345.888 Base-Backbone interact. energy: 9.761 local terms energy: -363.764965 where: bonds (distance) C4'-P energy: -76.072 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -71.773 flat angles P-C4'-P energy: -52.115 tors. eta vs tors. theta energy: -99.652 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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1171.246760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.246760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.860193 (E_RNA) where: Base-Base interactions energy: -849.428 where: short stacking energy: -342.703 Base-Backbone interact. energy: 0.521 local terms energy: -335.952683 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -75.532 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -92.766 Dist. restrs. and SS energy: 13.613 (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: 354 Temperature: 1.300000 Total energy: -1157.577201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.577201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.010648 (E_RNA) where: Base-Base interactions energy: -839.121 where: short stacking energy: -322.555 Base-Backbone interact. energy: -2.090 local terms energy: -320.798861 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -59.330 tors. eta vs tors. theta energy: -89.947 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1034.348639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.348639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.947171 (E_RNA) where: Base-Base interactions energy: -729.295 where: short stacking energy: -288.478 Base-Backbone interact. energy: 0.750 local terms energy: -315.402214 where: bonds (distance) C4'-P energy: -68.917 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -77.862 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -67.312 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1493.388270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.388270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.939625 (E_RNA) where: Base-Base interactions energy: -1072.218 where: short stacking energy: -427.853 Base-Backbone interact. energy: -1.260 local terms energy: -422.461846 where: bonds (distance) C4'-P energy: -74.067 bonds (distance) P-C4' energy: -69.215 flat angles C4'-P-C4' energy: -89.271 flat angles P-C4'-P energy: -67.429 tors. eta vs tors. theta energy: -122.480 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: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1441.842016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.842016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.725233 (E_RNA) where: Base-Base interactions energy: -1015.868 where: short stacking energy: -421.810 Base-Backbone interact. energy: -1.483 local terms energy: -425.374484 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -81.819 flat angles C4'-P-C4' energy: -90.379 flat angles P-C4'-P energy: -61.280 tors. eta vs tors. theta energy: -121.642 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1397.044237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.044237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.414762 (E_RNA) where: Base-Base interactions energy: -994.370 where: short stacking energy: -414.759 Base-Backbone interact. energy: 0.749 local terms energy: -405.793531 where: bonds (distance) C4'-P energy: -70.290 bonds (distance) P-C4' energy: -72.004 flat angles C4'-P-C4' energy: -81.208 flat angles P-C4'-P energy: -61.145 tors. eta vs tors. theta energy: -121.146 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1348.229815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.229815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.015544 (E_RNA) where: Base-Base interactions energy: -980.147 where: short stacking energy: -396.444 Base-Backbone interact. energy: -0.775 local terms energy: -373.093284 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -74.382 flat angles C4'-P-C4' energy: -82.198 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -111.363 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1318.466210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.466210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.978246 (E_RNA) where: Base-Base interactions energy: -939.128 where: short stacking energy: -387.633 Base-Backbone interact. energy: -2.383 local terms energy: -381.467550 where: bonds (distance) C4'-P energy: -68.350 bonds (distance) P-C4' energy: -69.616 flat angles C4'-P-C4' energy: -87.369 flat angles P-C4'-P energy: -53.655 tors. eta vs tors. theta energy: -102.479 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1284.736633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.736633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.823548 (E_RNA) where: Base-Base interactions energy: -919.177 where: short stacking energy: -380.082 Base-Backbone interact. energy: -2.109 local terms energy: -369.536684 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -64.579 flat angles C4'-P-C4' energy: -81.200 flat angles P-C4'-P energy: -50.996 tors. eta vs tors. theta energy: -113.977 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1241.885983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.885983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.934497 (E_RNA) where: Base-Base interactions energy: -882.113 where: short stacking energy: -366.455 Base-Backbone interact. energy: 4.428 local terms energy: -369.249382 where: bonds (distance) C4'-P energy: -65.138 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -79.186 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -116.742 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1125.522357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.522357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.874920 (E_RNA) where: Base-Base interactions energy: -798.187 where: short stacking energy: -320.388 Base-Backbone interact. energy: 0.096 local terms energy: -334.784498 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -75.912 flat angles P-C4'-P energy: -55.152 tors. eta vs tors. theta energy: -94.167 Dist. restrs. and SS energy: 7.353 (S_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: 355 Temperature: 1.300000 Total energy: -1133.942505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.942505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.923348 (E_RNA) where: Base-Base interactions energy: -836.477 where: short stacking energy: -328.542 Base-Backbone interact. energy: 10.473 local terms energy: -317.918520 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -71.376 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -96.904 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1016.043381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.043381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.507078 (E_RNA) where: Base-Base interactions energy: -730.996 where: short stacking energy: -297.486 Base-Backbone interact. energy: -3.173 local terms energy: -292.337907 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -65.703 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -75.697 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1465.781218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.781218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.939223 (E_RNA) where: Base-Base interactions energy: -1044.642 where: short stacking energy: -427.857 Base-Backbone interact. energy: 2.441 local terms energy: -426.738049 where: bonds (distance) C4'-P energy: -85.104 bonds (distance) P-C4' energy: -74.210 flat angles C4'-P-C4' energy: -91.423 flat angles P-C4'-P energy: -57.898 tors. eta vs tors. theta energy: -118.103 Dist. restrs. and SS energy: 3.158 (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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1440.277845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.277845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.330171 (E_RNA) where: Base-Base interactions energy: -1021.713 where: short stacking energy: -414.689 Base-Backbone interact. energy: 0.937 local terms energy: -420.553525 where: bonds (distance) C4'-P energy: -67.013 bonds (distance) P-C4' energy: -79.786 flat angles C4'-P-C4' energy: -86.524 flat angles P-C4'-P energy: -60.036 tors. eta vs tors. theta energy: -127.194 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: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1410.998748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.998748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.369802 (E_RNA) where: Base-Base interactions energy: -972.848 where: short stacking energy: -402.438 Base-Backbone interact. energy: -1.395 local terms energy: -439.126795 where: bonds (distance) C4'-P energy: -74.911 bonds (distance) P-C4' energy: -85.387 flat angles C4'-P-C4' energy: -90.265 flat angles P-C4'-P energy: -63.706 tors. eta vs tors. theta energy: -124.858 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1337.609669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.609669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.222175 (E_RNA) where: Base-Base interactions energy: -937.106 where: short stacking energy: -385.207 Base-Backbone interact. energy: -1.791 local terms energy: -406.325629 where: bonds (distance) C4'-P energy: -78.025 bonds (distance) P-C4' energy: -72.233 flat angles C4'-P-C4' energy: -89.342 flat angles P-C4'-P energy: -61.016 tors. eta vs tors. theta energy: -105.709 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1295.192357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.192357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.540283 (E_RNA) where: Base-Base interactions energy: -912.619 where: short stacking energy: -383.695 Base-Backbone interact. energy: 0.329 local terms energy: -389.250939 where: bonds (distance) C4'-P energy: -71.861 bonds (distance) P-C4' energy: -75.737 flat angles C4'-P-C4' energy: -83.731 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -112.454 Dist. restrs. and SS energy: 6.348 (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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1277.939684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.939684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.379568 (E_RNA) where: Base-Base interactions energy: -907.137 where: short stacking energy: -371.884 Base-Backbone interact. energy: 3.213 local terms energy: -379.455974 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -73.394 flat angles C4'-P-C4' energy: -81.538 flat angles P-C4'-P energy: -51.114 tors. eta vs tors. theta energy: -113.860 Dist. restrs. and SS energy: 5.440 (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: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1287.696600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.696600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.573092 (E_RNA) where: Base-Base interactions energy: -945.628 where: short stacking energy: -378.492 Base-Backbone interact. energy: 6.154 local terms energy: -350.099403 where: bonds (distance) C4'-P energy: -63.441 bonds (distance) P-C4' energy: -68.858 flat angles C4'-P-C4' energy: -81.883 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -108.792 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1178.576637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.576637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.601112 (E_RNA) where: Base-Base interactions energy: -860.375 where: short stacking energy: -353.148 Base-Backbone interact. energy: 5.128 local terms energy: -330.354481 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -84.381 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -93.753 Dist. restrs. and SS energy: 7.024 (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: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1106.001979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.001979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.387087 (E_RNA) where: Base-Base interactions energy: -789.514 where: short stacking energy: -299.439 Base-Backbone interact. energy: 0.362 local terms energy: -321.234449 where: bonds (distance) C4'-P energy: -67.933 bonds (distance) P-C4' energy: -66.632 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -85.416 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1012.995778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.995778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.788785 (E_RNA) where: Base-Base interactions energy: -724.702 where: short stacking energy: -284.393 Base-Backbone interact. energy: 0.167 local terms energy: -301.254189 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -64.623 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -83.413 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1477.717583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.717583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.479299 (E_RNA) where: Base-Base interactions energy: -1058.202 where: short stacking energy: -432.746 Base-Backbone interact. energy: -0.152 local terms energy: -421.125612 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -74.787 flat angles C4'-P-C4' energy: -93.688 flat angles P-C4'-P energy: -62.106 tors. eta vs tors. theta energy: -120.544 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1417.307148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.307148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.287292 (E_RNA) where: Base-Base interactions energy: -1005.114 where: short stacking energy: -398.299 Base-Backbone interact. energy: -1.439 local terms energy: -412.733886 where: bonds (distance) C4'-P energy: -71.606 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -86.611 flat angles P-C4'-P energy: -64.812 tors. eta vs tors. theta energy: -118.513 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1424.083666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.083666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.885498 (E_RNA) where: Base-Base interactions energy: -996.344 where: short stacking energy: -403.673 Base-Backbone interact. energy: 1.194 local terms energy: -429.735689 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -74.321 flat angles C4'-P-C4' energy: -88.089 flat angles P-C4'-P energy: -68.929 tors. eta vs tors. theta energy: -127.167 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1334.745333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.745333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.528571 (E_RNA) where: Base-Base interactions energy: -964.120 where: short stacking energy: -390.060 Base-Backbone interact. energy: 1.744 local terms energy: -378.153014 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -72.969 flat angles C4'-P-C4' energy: -86.802 flat angles P-C4'-P energy: -54.370 tors. eta vs tors. theta energy: -114.595 Dist. restrs. and SS energy: 5.783 (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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1294.967528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.967528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.466781 (E_RNA) where: Base-Base interactions energy: -905.467 where: short stacking energy: -377.872 Base-Backbone interact. energy: 2.809 local terms energy: -394.809037 where: bonds (distance) C4'-P energy: -77.884 bonds (distance) P-C4' energy: -69.285 flat angles C4'-P-C4' energy: -79.078 flat angles P-C4'-P energy: -56.088 tors. eta vs tors. theta energy: -112.473 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: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1305.984376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.984376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.836426 (E_RNA) where: Base-Base interactions energy: -934.519 where: short stacking energy: -371.096 Base-Backbone interact. energy: -0.777 local terms energy: -376.540017 where: bonds (distance) C4'-P energy: -76.613 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -78.234 flat angles P-C4'-P energy: -51.522 tors. eta vs tors. theta energy: -106.705 Dist. restrs. and SS energy: 5.852 (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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1249.824292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.824292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.915920 (E_RNA) where: Base-Base interactions energy: -896.017 where: short stacking energy: -374.125 Base-Backbone interact. energy: -1.382 local terms energy: -357.516653 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -64.352 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -110.696 Dist. restrs. and SS energy: 5.092 (S_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: 357 Temperature: 1.250000 Total energy: -1217.494254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.494254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.833775 (E_RNA) where: Base-Base interactions energy: -884.239 where: short stacking energy: -355.949 Base-Backbone interact. energy: 0.912 local terms energy: -344.506207 where: bonds (distance) C4'-P energy: -72.962 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -74.696 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -90.169 Dist. restrs. and SS energy: 10.340 (S_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: 357 Temperature: 1.300000 Total energy: -1124.699846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.699846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.883413 (E_RNA) where: Base-Base interactions energy: -802.395 where: short stacking energy: -316.167 Base-Backbone interact. energy: -2.945 local terms energy: -328.543094 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -75.124 flat angles C4'-P-C4' energy: -68.844 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -87.109 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1024.232946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.232946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.094928 (E_RNA) where: Base-Base interactions energy: -707.015 where: short stacking energy: -271.910 Base-Backbone interact. energy: -3.344 local terms energy: -332.736051 where: bonds (distance) C4'-P energy: -65.987 bonds (distance) P-C4' energy: -61.377 flat angles C4'-P-C4' energy: -74.008 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -79.127 Dist. restrs. and SS energy: 18.862 (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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1487.200926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.200926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.987240 (E_RNA) where: Base-Base interactions energy: -1052.639 where: short stacking energy: -434.442 Base-Backbone interact. energy: 3.352 local terms energy: -440.700204 where: bonds (distance) C4'-P energy: -77.878 bonds (distance) P-C4' energy: -71.931 flat angles C4'-P-C4' energy: -97.503 flat angles P-C4'-P energy: -68.672 tors. eta vs tors. theta energy: -124.716 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: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1413.346805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.346805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.791780 (E_RNA) where: Base-Base interactions energy: -986.483 where: short stacking energy: -402.883 Base-Backbone interact. energy: -2.927 local terms energy: -426.381577 where: bonds (distance) C4'-P energy: -78.732 bonds (distance) P-C4' energy: -78.296 flat angles C4'-P-C4' energy: -94.105 flat angles P-C4'-P energy: -60.014 tors. eta vs tors. theta energy: -115.234 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1424.462840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.462840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.037799 (E_RNA) where: Base-Base interactions energy: -1020.930 where: short stacking energy: -415.063 Base-Backbone interact. energy: -2.499 local terms energy: -401.608716 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -78.875 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -116.612 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1355.901712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.901712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.794455 (E_RNA) where: Base-Base interactions energy: -956.820 where: short stacking energy: -390.995 Base-Backbone interact. energy: -0.531 local terms energy: -404.442922 where: bonds (distance) C4'-P energy: -69.958 bonds (distance) P-C4' energy: -74.173 flat angles C4'-P-C4' energy: -84.190 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -122.214 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: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1323.002694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.002694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.691268 (E_RNA) where: Base-Base interactions energy: -918.699 where: short stacking energy: -388.679 Base-Backbone interact. energy: -1.432 local terms energy: -406.559749 where: bonds (distance) C4'-P energy: -75.342 bonds (distance) P-C4' energy: -70.814 flat angles C4'-P-C4' energy: -85.389 flat angles P-C4'-P energy: -60.341 tors. eta vs tors. theta energy: -114.674 Dist. restrs. and SS energy: 3.689 (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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1266.376341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.376341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.152910 (E_RNA) where: Base-Base interactions energy: -911.113 where: short stacking energy: -361.290 Base-Backbone interact. energy: 2.635 local terms energy: -363.675438 where: bonds (distance) C4'-P energy: -71.734 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -74.386 flat angles P-C4'-P energy: -60.623 tors. eta vs tors. theta energy: -98.770 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1257.724033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.724033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.869429 (E_RNA) where: Base-Base interactions energy: -916.780 where: short stacking energy: -377.682 Base-Backbone interact. energy: 1.759 local terms energy: -346.848219 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -108.933 Dist. restrs. and SS energy: 4.145 (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: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1181.060215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.060215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.616117 (E_RNA) where: Base-Base interactions energy: -844.391 where: short stacking energy: -342.300 Base-Backbone interact. energy: 2.844 local terms energy: -350.068827 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -73.287 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -104.279 Dist. restrs. and SS energy: 10.556 (S_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: 358 Temperature: 1.300000 Total energy: -1142.444650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.444650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.243151 (E_RNA) where: Base-Base interactions energy: -820.950 where: short stacking energy: -332.950 Base-Backbone interact. energy: -2.421 local terms energy: -327.872349 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -47.397 tors. eta vs tors. theta energy: -104.134 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1031.480070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.480070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.272412 (E_RNA) where: Base-Base interactions energy: -748.726 where: short stacking energy: -299.819 Base-Backbone interact. energy: -0.220 local terms energy: -296.326414 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -62.466 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -74.501 Dist. restrs. and SS energy: 13.792 (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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1472.956464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.956464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.440564 (E_RNA) where: Base-Base interactions energy: -1036.695 where: short stacking energy: -429.386 Base-Backbone interact. energy: -3.097 local terms energy: -435.648815 where: bonds (distance) C4'-P energy: -73.249 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -88.228 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -123.636 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1433.304058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.304058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.105160 (E_RNA) where: Base-Base interactions energy: -1006.480 where: short stacking energy: -422.286 Base-Backbone interact. energy: 0.318 local terms energy: -428.943588 where: bonds (distance) C4'-P energy: -79.908 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -89.664 flat angles P-C4'-P energy: -66.146 tors. eta vs tors. theta energy: -122.706 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1384.679289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.679289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.421431 (E_RNA) where: Base-Base interactions energy: -979.560 where: short stacking energy: -389.567 Base-Backbone interact. energy: 1.841 local terms energy: -407.702190 where: bonds (distance) C4'-P energy: -70.982 bonds (distance) P-C4' energy: -77.518 flat angles C4'-P-C4' energy: -82.615 flat angles P-C4'-P energy: -61.586 tors. eta vs tors. theta energy: -115.000 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1356.442772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.442772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.939823 (E_RNA) where: Base-Base interactions energy: -953.880 where: short stacking energy: -388.930 Base-Backbone interact. energy: 3.844 local terms energy: -414.903653 where: bonds (distance) C4'-P energy: -76.366 bonds (distance) P-C4' energy: -75.742 flat angles C4'-P-C4' energy: -82.066 flat angles P-C4'-P energy: -62.914 tors. eta vs tors. theta energy: -117.815 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1320.029562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.029562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.778233 (E_RNA) where: Base-Base interactions energy: -938.212 where: short stacking energy: -391.640 Base-Backbone interact. energy: -0.653 local terms energy: -386.913322 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -76.490 flat angles C4'-P-C4' energy: -78.110 flat angles P-C4'-P energy: -48.650 tors. eta vs tors. theta energy: -114.391 Dist. restrs. and SS energy: 5.749 (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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1319.141159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.141159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.003994 (E_RNA) where: Base-Base interactions energy: -930.708 where: short stacking energy: -372.349 Base-Backbone interact. energy: 4.336 local terms energy: -394.631639 where: bonds (distance) C4'-P energy: -81.609 bonds (distance) P-C4' energy: -68.198 flat angles C4'-P-C4' energy: -76.927 flat angles P-C4'-P energy: -50.298 tors. eta vs tors. theta energy: -117.599 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: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1243.521274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.521274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.817994 (E_RNA) where: Base-Base interactions energy: -875.231 where: short stacking energy: -349.167 Base-Backbone interact. energy: -1.314 local terms energy: -369.272709 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -71.566 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -53.531 tors. eta vs tors. theta energy: -113.986 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1166.027179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.027179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.673501 (E_RNA) where: Base-Base interactions energy: -831.582 where: short stacking energy: -337.114 Base-Backbone interact. energy: -1.985 local terms energy: -346.105840 where: bonds (distance) C4'-P energy: -67.867 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -79.278 flat angles P-C4'-P energy: -44.849 tors. eta vs tors. theta energy: -88.574 Dist. restrs. and SS energy: 13.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1152.104389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.104389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.264737 (E_RNA) where: Base-Base interactions energy: -836.352 where: short stacking energy: -346.551 Base-Backbone interact. energy: -2.123 local terms energy: -317.789664 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -76.262 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -97.332 Dist. restrs. and SS energy: 4.160 (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: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1000.802145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.802145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.057793 (E_RNA) where: Base-Base interactions energy: -724.607 where: short stacking energy: -263.834 Base-Backbone interact. energy: -3.185 local terms energy: -284.265377 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -70.578 Dist. restrs. and SS energy: 11.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1480.546805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.546805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.994156 (E_RNA) where: Base-Base interactions energy: -1050.255 where: short stacking energy: -435.010 Base-Backbone interact. energy: -0.173 local terms energy: -433.565989 where: bonds (distance) C4'-P energy: -83.160 bonds (distance) P-C4' energy: -73.938 flat angles C4'-P-C4' energy: -90.047 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -126.136 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1429.857015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.857015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.041077 (E_RNA) where: Base-Base interactions energy: -1006.083 where: short stacking energy: -417.281 Base-Backbone interact. energy: 0.751 local terms energy: -427.709583 where: bonds (distance) C4'-P energy: -82.650 bonds (distance) P-C4' energy: -72.881 flat angles C4'-P-C4' energy: -98.823 flat angles P-C4'-P energy: -61.057 tors. eta vs tors. theta energy: -112.298 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1401.065836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.065836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.735116 (E_RNA) where: Base-Base interactions energy: -999.692 where: short stacking energy: -419.763 Base-Backbone interact. energy: 0.891 local terms energy: -402.933695 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -75.995 flat angles C4'-P-C4' energy: -78.257 flat angles P-C4'-P energy: -59.545 tors. eta vs tors. theta energy: -124.865 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: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1349.056733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.056733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.766235 (E_RNA) where: Base-Base interactions energy: -962.608 where: short stacking energy: -392.206 Base-Backbone interact. energy: -3.163 local terms energy: -388.995971 where: bonds (distance) C4'-P energy: -67.419 bonds (distance) P-C4' energy: -68.712 flat angles C4'-P-C4' energy: -80.009 flat angles P-C4'-P energy: -57.632 tors. eta vs tors. theta energy: -115.224 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1334.284697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.284697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.667377 (E_RNA) where: Base-Base interactions energy: -946.827 where: short stacking energy: -378.677 Base-Backbone interact. energy: 1.116 local terms energy: -389.955733 where: bonds (distance) C4'-P energy: -78.771 bonds (distance) P-C4' energy: -69.877 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -56.725 tors. eta vs tors. theta energy: -111.703 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1293.162558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.162558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.147893 (E_RNA) where: Base-Base interactions energy: -903.113 where: short stacking energy: -379.601 Base-Backbone interact. energy: -1.287 local terms energy: -396.747692 where: bonds (distance) C4'-P energy: -81.414 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -81.688 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -113.882 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1218.677534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.677534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.891137 (E_RNA) where: Base-Base interactions energy: -862.800 where: short stacking energy: -329.431 Base-Backbone interact. energy: -0.171 local terms energy: -359.919421 where: bonds (distance) C4'-P energy: -68.053 bonds (distance) P-C4' energy: -76.163 flat angles C4'-P-C4' energy: -86.394 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -93.209 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1170.429461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.429461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.753869 (E_RNA) where: Base-Base interactions energy: -823.717 where: short stacking energy: -320.777 Base-Backbone interact. energy: -2.847 local terms energy: -350.189276 where: bonds (distance) C4'-P energy: -58.852 bonds (distance) P-C4' energy: -65.488 flat angles C4'-P-C4' energy: -72.652 flat angles P-C4'-P energy: -57.186 tors. eta vs tors. theta energy: -96.012 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1149.910862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.910862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.830767 (E_RNA) where: Base-Base interactions energy: -817.635 where: short stacking energy: -309.864 Base-Backbone interact. energy: -2.540 local terms energy: -339.655927 where: bonds (distance) C4'-P energy: -65.651 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -96.257 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1059.070610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.070610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.607036 (E_RNA) where: Base-Base interactions energy: -755.151 where: short stacking energy: -291.756 Base-Backbone interact. energy: -0.967 local terms energy: -314.488728 where: bonds (distance) C4'-P energy: -63.105 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -71.757 flat angles P-C4'-P energy: -54.503 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: 11.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1504.183191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.183191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.148955 (E_RNA) where: Base-Base interactions energy: -1063.448 where: short stacking energy: -439.145 Base-Backbone interact. energy: -1.471 local terms energy: -443.230588 where: bonds (distance) C4'-P energy: -73.386 bonds (distance) P-C4' energy: -80.632 flat angles C4'-P-C4' energy: -92.582 flat angles P-C4'-P energy: -67.689 tors. eta vs tors. theta energy: -128.942 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1442.014334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.014334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.062251 (E_RNA) where: Base-Base interactions energy: -1024.866 where: short stacking energy: -431.173 Base-Backbone interact. energy: -0.388 local terms energy: -418.808277 where: bonds (distance) C4'-P energy: -79.041 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -93.236 flat angles P-C4'-P energy: -55.092 tors. eta vs tors. theta energy: -122.657 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: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1407.130387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.130387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.914587 (E_RNA) where: Base-Base interactions energy: -1012.167 where: short stacking energy: -413.271 Base-Backbone interact. energy: 3.858 local terms energy: -399.605040 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -69.587 flat angles C4'-P-C4' energy: -91.608 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -125.837 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1369.200020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.200020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.587107 (E_RNA) where: Base-Base interactions energy: -976.877 where: short stacking energy: -390.620 Base-Backbone interact. energy: -0.396 local terms energy: -399.313337 where: bonds (distance) C4'-P energy: -66.738 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -83.904 flat angles P-C4'-P energy: -60.843 tors. eta vs tors. theta energy: -118.135 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1305.945573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.945573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.362760 (E_RNA) where: Base-Base interactions energy: -927.938 where: short stacking energy: -362.651 Base-Backbone interact. energy: 4.801 local terms energy: -384.226392 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -72.349 flat angles C4'-P-C4' energy: -88.699 flat angles P-C4'-P energy: -61.038 tors. eta vs tors. theta energy: -102.455 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: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1270.331412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.331412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.195418 (E_RNA) where: Base-Base interactions energy: -919.689 where: short stacking energy: -370.392 Base-Backbone interact. energy: 3.950 local terms energy: -360.455777 where: bonds (distance) C4'-P energy: -70.695 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -85.897 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -110.879 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1253.454067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.454067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.066890 (E_RNA) where: Base-Base interactions energy: -905.204 where: short stacking energy: -375.468 Base-Backbone interact. energy: -1.070 local terms energy: -349.793642 where: bonds (distance) C4'-P energy: -69.607 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -79.506 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -106.102 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1188.106790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.106790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.191755 (E_RNA) where: Base-Base interactions energy: -869.970 where: short stacking energy: -341.374 Base-Backbone interact. energy: -3.836 local terms energy: -321.385319 where: bonds (distance) C4'-P energy: -61.164 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -52.260 tors. eta vs tors. theta energy: -86.161 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1166.288055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.288055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.706554 (E_RNA) where: Base-Base interactions energy: -828.881 where: short stacking energy: -319.035 Base-Backbone interact. energy: 6.244 local terms energy: -347.069430 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -70.271 flat angles C4'-P-C4' energy: -81.101 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1135.288264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.288264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.448613 (E_RNA) where: Base-Base interactions energy: -813.254 where: short stacking energy: -318.629 Base-Backbone interact. energy: -4.954 local terms energy: -325.241136 where: bonds (distance) C4'-P energy: -57.952 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -77.697 flat angles P-C4'-P energy: -48.296 tors. eta vs tors. theta energy: -91.308 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1516.763317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.763317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.009268 (E_RNA) where: Base-Base interactions energy: -1061.777 where: short stacking energy: -437.935 Base-Backbone interact. energy: -2.027 local terms energy: -456.205203 where: bonds (distance) C4'-P energy: -81.343 bonds (distance) P-C4' energy: -82.419 flat angles C4'-P-C4' energy: -93.211 flat angles P-C4'-P energy: -66.242 tors. eta vs tors. theta energy: -132.990 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1440.462439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.462439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.426775 (E_RNA) where: Base-Base interactions energy: -1012.181 where: short stacking energy: -431.883 Base-Backbone interact. energy: 0.959 local terms energy: -432.204681 where: bonds (distance) C4'-P energy: -82.744 bonds (distance) P-C4' energy: -77.506 flat angles C4'-P-C4' energy: -90.500 flat angles P-C4'-P energy: -55.892 tors. eta vs tors. theta energy: -125.564 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1396.114798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.114798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.410722 (E_RNA) where: Base-Base interactions energy: -987.143 where: short stacking energy: -397.898 Base-Backbone interact. energy: -1.305 local terms energy: -408.962312 where: bonds (distance) C4'-P energy: -70.502 bonds (distance) P-C4' energy: -80.084 flat angles C4'-P-C4' energy: -96.157 flat angles P-C4'-P energy: -47.101 tors. eta vs tors. theta energy: -115.118 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1355.240793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.240793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.624301 (E_RNA) where: Base-Base interactions energy: -961.549 where: short stacking energy: -396.922 Base-Backbone interact. energy: -3.189 local terms energy: -397.886120 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -86.048 flat angles P-C4'-P energy: -49.611 tors. eta vs tors. theta energy: -117.468 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1330.971131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.971131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.226063 (E_RNA) where: Base-Base interactions energy: -927.895 where: short stacking energy: -377.226 Base-Backbone interact. energy: -0.284 local terms energy: -404.047134 where: bonds (distance) C4'-P energy: -72.999 bonds (distance) P-C4' energy: -73.614 flat angles C4'-P-C4' energy: -90.455 flat angles P-C4'-P energy: -57.301 tors. eta vs tors. theta energy: -109.678 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1293.472992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.472992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.215509 (E_RNA) where: Base-Base interactions energy: -919.943 where: short stacking energy: -356.919 Base-Backbone interact. energy: 3.889 local terms energy: -380.161524 where: bonds (distance) C4'-P energy: -73.156 bonds (distance) P-C4' energy: -70.795 flat angles C4'-P-C4' energy: -79.157 flat angles P-C4'-P energy: -53.918 tors. eta vs tors. theta energy: -103.135 Dist. restrs. and SS energy: 2.743 (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: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1225.139193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.139193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.983621 (E_RNA) where: Base-Base interactions energy: -878.669 where: short stacking energy: -365.842 Base-Backbone interact. energy: -1.281 local terms energy: -353.034372 where: bonds (distance) C4'-P energy: -59.970 bonds (distance) P-C4' energy: -68.024 flat angles C4'-P-C4' energy: -84.611 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -97.909 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1193.940710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.940710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.655187 (E_RNA) where: Base-Base interactions energy: -869.258 where: short stacking energy: -327.474 Base-Backbone interact. energy: -2.246 local terms energy: -333.150667 where: bonds (distance) C4'-P energy: -61.485 bonds (distance) P-C4' energy: -72.357 flat angles C4'-P-C4' energy: -73.120 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -87.210 Dist. restrs. and SS energy: 10.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1153.162049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.162049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.285762 (E_RNA) where: Base-Base interactions energy: -831.169 where: short stacking energy: -339.580 Base-Backbone interact. energy: 0.968 local terms energy: -330.084608 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -66.588 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -50.016 tors. eta vs tors. theta energy: -88.005 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1051.995534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.995534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.605172 (E_RNA) where: Base-Base interactions energy: -754.504 where: short stacking energy: -303.324 Base-Backbone interact. energy: -2.583 local terms energy: -310.518084 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -49.076 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 15.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1504.902949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.902949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.112381 (E_RNA) where: Base-Base interactions energy: -1058.207 where: short stacking energy: -433.008 Base-Backbone interact. energy: -0.554 local terms energy: -449.351423 where: bonds (distance) C4'-P energy: -82.529 bonds (distance) P-C4' energy: -73.928 flat angles C4'-P-C4' energy: -97.578 flat angles P-C4'-P energy: -63.758 tors. eta vs tors. theta energy: -131.558 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: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1430.903188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.903188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.549458 (E_RNA) where: Base-Base interactions energy: -1013.660 where: short stacking energy: -418.556 Base-Backbone interact. energy: -0.347 local terms energy: -418.542526 where: bonds (distance) C4'-P energy: -80.047 bonds (distance) P-C4' energy: -74.200 flat angles C4'-P-C4' energy: -82.355 flat angles P-C4'-P energy: -60.934 tors. eta vs tors. theta energy: -121.005 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: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1388.542305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.542305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.477207 (E_RNA) where: Base-Base interactions energy: -965.352 where: short stacking energy: -399.761 Base-Backbone interact. energy: -2.111 local terms energy: -422.013553 where: bonds (distance) C4'-P energy: -72.180 bonds (distance) P-C4' energy: -77.939 flat angles C4'-P-C4' energy: -91.386 flat angles P-C4'-P energy: -63.102 tors. eta vs tors. theta energy: -117.407 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: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1363.902532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.902532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.383138 (E_RNA) where: Base-Base interactions energy: -965.282 where: short stacking energy: -394.921 Base-Backbone interact. energy: -1.546 local terms energy: -402.555638 where: bonds (distance) C4'-P energy: -76.441 bonds (distance) P-C4' energy: -70.515 flat angles C4'-P-C4' energy: -83.114 flat angles P-C4'-P energy: -55.955 tors. eta vs tors. theta energy: -116.530 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1316.081688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.081688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.930706 (E_RNA) where: Base-Base interactions energy: -933.685 where: short stacking energy: -371.660 Base-Backbone interact. energy: -3.049 local terms energy: -381.196837 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -67.756 flat angles C4'-P-C4' energy: -88.645 flat angles P-C4'-P energy: -55.664 tors. eta vs tors. theta energy: -109.890 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: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1303.206282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.206282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.728108 (E_RNA) where: Base-Base interactions energy: -935.813 where: short stacking energy: -365.271 Base-Backbone interact. energy: 5.688 local terms energy: -374.603039 where: bonds (distance) C4'-P energy: -78.396 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -102.102 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: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1233.872394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.872394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.850820 (E_RNA) where: Base-Base interactions energy: -874.046 where: short stacking energy: -337.367 Base-Backbone interact. energy: -1.575 local terms energy: -360.230060 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -69.476 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -104.279 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1160.045352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.045352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.268416 (E_RNA) where: Base-Base interactions energy: -840.906 where: short stacking energy: -336.633 Base-Backbone interact. energy: -1.089 local terms energy: -325.273426 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -97.682 Dist. restrs. and SS energy: 7.223 (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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1160.604950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.604950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.669970 (E_RNA) where: Base-Base interactions energy: -827.760 where: short stacking energy: -331.053 Base-Backbone interact. energy: -3.103 local terms energy: -339.806657 where: bonds (distance) C4'-P energy: -65.987 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -69.967 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -98.616 Dist. restrs. and SS energy: 10.065 (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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1016.302418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.302418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.783525 (E_RNA) where: Base-Base interactions energy: -703.703 where: short stacking energy: -272.303 Base-Backbone interact. energy: -2.118 local terms energy: -324.961808 where: bonds (distance) C4'-P energy: -76.562 bonds (distance) P-C4' energy: -78.480 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -72.885 Dist. restrs. and SS energy: 14.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1449.131277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.131277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.567620 (E_RNA) where: Base-Base interactions energy: -1006.612 where: short stacking energy: -413.870 Base-Backbone interact. energy: -2.874 local terms energy: -441.081811 where: bonds (distance) C4'-P energy: -86.896 bonds (distance) P-C4' energy: -78.417 flat angles C4'-P-C4' energy: -84.120 flat angles P-C4'-P energy: -67.562 tors. eta vs tors. theta energy: -124.086 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1458.719571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.719571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.811950 (E_RNA) where: Base-Base interactions energy: -1029.435 where: short stacking energy: -438.812 Base-Backbone interact. energy: -2.100 local terms energy: -431.276942 where: bonds (distance) C4'-P energy: -83.639 bonds (distance) P-C4' energy: -66.914 flat angles C4'-P-C4' energy: -89.545 flat angles P-C4'-P energy: -62.519 tors. eta vs tors. theta energy: -128.660 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1414.745245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.745245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.779190 (E_RNA) where: Base-Base interactions energy: -996.569 where: short stacking energy: -395.371 Base-Backbone interact. energy: 2.398 local terms energy: -421.608995 where: bonds (distance) C4'-P energy: -68.828 bonds (distance) P-C4' energy: -85.620 flat angles C4'-P-C4' energy: -83.899 flat angles P-C4'-P energy: -60.177 tors. eta vs tors. theta energy: -123.085 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1361.632681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.632681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.461351 (E_RNA) where: Base-Base interactions energy: -971.413 where: short stacking energy: -401.085 Base-Backbone interact. energy: -1.401 local terms energy: -393.647113 where: bonds (distance) C4'-P energy: -57.843 bonds (distance) P-C4' energy: -80.113 flat angles C4'-P-C4' energy: -79.487 flat angles P-C4'-P energy: -61.091 tors. eta vs tors. theta energy: -115.113 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1321.692782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.692782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.307148 (E_RNA) where: Base-Base interactions energy: -932.594 where: short stacking energy: -372.812 Base-Backbone interact. energy: -4.104 local terms energy: -387.608754 where: bonds (distance) C4'-P energy: -79.491 bonds (distance) P-C4' energy: -72.706 flat angles C4'-P-C4' energy: -78.515 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -110.206 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1300.264436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.264436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.431165 (E_RNA) where: Base-Base interactions energy: -931.721 where: short stacking energy: -388.646 Base-Backbone interact. energy: -2.536 local terms energy: -368.174544 where: bonds (distance) C4'-P energy: -56.084 bonds (distance) P-C4' energy: -62.104 flat angles C4'-P-C4' energy: -84.439 flat angles P-C4'-P energy: -55.630 tors. eta vs tors. theta energy: -109.917 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1233.237003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.237003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.284127 (E_RNA) where: Base-Base interactions energy: -890.405 where: short stacking energy: -348.594 Base-Backbone interact. energy: 4.748 local terms energy: -356.626771 where: bonds (distance) C4'-P energy: -64.354 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -101.734 Dist. restrs. and SS energy: 9.047 (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: 364 Temperature: 1.250000 Total energy: -1177.283360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.283360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.610995 (E_RNA) where: Base-Base interactions energy: -871.840 where: short stacking energy: -342.183 Base-Backbone interact. energy: 9.155 local terms energy: -324.926524 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -93.440 Dist. restrs. and SS energy: 10.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1153.543268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.543268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.629074 (E_RNA) where: Base-Base interactions energy: -826.924 where: short stacking energy: -338.680 Base-Backbone interact. energy: -2.722 local terms energy: -333.982759 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -76.888 flat angles P-C4'-P energy: -44.721 tors. eta vs tors. theta energy: -88.775 Dist. restrs. and SS energy: 10.086 (S_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: 364 Temperature: 1.350000 Total energy: -1015.063248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.063248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.917961 (E_RNA) where: Base-Base interactions energy: -719.759 where: short stacking energy: -297.628 Base-Backbone interact. energy: -1.722 local terms energy: -311.436461 where: bonds (distance) C4'-P energy: -56.453 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -69.405 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -81.877 Dist. restrs. and SS energy: 17.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1459.568671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.568671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.038343 (E_RNA) where: Base-Base interactions energy: -1015.950 where: short stacking energy: -415.672 Base-Backbone interact. energy: 2.397 local terms energy: -448.485062 where: bonds (distance) C4'-P energy: -83.584 bonds (distance) P-C4' energy: -85.610 flat angles C4'-P-C4' energy: -91.725 flat angles P-C4'-P energy: -63.222 tors. eta vs tors. theta energy: -124.344 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: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1456.893564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.893564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.743213 (E_RNA) where: Base-Base interactions energy: -1036.400 where: short stacking energy: -427.280 Base-Backbone interact. energy: -1.679 local terms energy: -422.664456 where: bonds (distance) C4'-P energy: -73.832 bonds (distance) P-C4' energy: -79.941 flat angles C4'-P-C4' energy: -93.472 flat angles P-C4'-P energy: -57.048 tors. eta vs tors. theta energy: -118.370 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1399.494847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.494847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.990235 (E_RNA) where: Base-Base interactions energy: -987.256 where: short stacking energy: -397.883 Base-Backbone interact. energy: -2.614 local terms energy: -411.120186 where: bonds (distance) C4'-P energy: -68.106 bonds (distance) P-C4' energy: -67.576 flat angles C4'-P-C4' energy: -84.350 flat angles P-C4'-P energy: -70.453 tors. eta vs tors. theta energy: -120.635 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1342.722535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.722535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.423400 (E_RNA) where: Base-Base interactions energy: -971.900 where: short stacking energy: -406.238 Base-Backbone interact. energy: -0.694 local terms energy: -380.829231 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -63.367 tors. eta vs tors. theta energy: -119.490 Dist. restrs. and SS energy: 10.701 (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: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1320.586842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.586842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.391738 (E_RNA) where: Base-Base interactions energy: -947.260 where: short stacking energy: -404.235 Base-Backbone interact. energy: -1.992 local terms energy: -373.139488 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -75.428 flat angles P-C4'-P energy: -60.204 tors. eta vs tors. theta energy: -107.350 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1269.061795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.061795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.859734 (E_RNA) where: Base-Base interactions energy: -876.732 where: short stacking energy: -363.463 Base-Backbone interact. energy: -1.000 local terms energy: -396.127330 where: bonds (distance) C4'-P energy: -82.805 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -76.503 flat angles P-C4'-P energy: -52.400 tors. eta vs tors. theta energy: -111.821 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1247.839990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.839990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.311085 (E_RNA) where: Base-Base interactions energy: -873.579 where: short stacking energy: -346.286 Base-Backbone interact. energy: -1.247 local terms energy: -379.485185 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -80.413 flat angles C4'-P-C4' energy: -77.401 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -111.723 Dist. restrs. and SS energy: 6.471 (S_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: 365 Temperature: 1.250000 Total energy: -1174.349911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.349911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.562548 (E_RNA) where: Base-Base interactions energy: -855.418 where: short stacking energy: -335.863 Base-Backbone interact. energy: -1.784 local terms energy: -325.360437 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -71.457 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -92.839 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1137.004758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.004758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.957761 (E_RNA) where: Base-Base interactions energy: -820.412 where: short stacking energy: -324.714 Base-Backbone interact. energy: -0.910 local terms energy: -325.635329 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -74.816 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: 9.953 (S_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: 365 Temperature: 1.350000 Total energy: -1006.648394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.648394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.643363 (E_RNA) where: Base-Base interactions energy: -709.387 where: short stacking energy: -282.784 Base-Backbone interact. energy: 0.288 local terms energy: -311.543649 where: bonds (distance) C4'-P energy: -62.584 bonds (distance) P-C4' energy: -79.666 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 13.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1459.219119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.219119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.650347 (E_RNA) where: Base-Base interactions energy: -1032.536 where: short stacking energy: -424.634 Base-Backbone interact. energy: 0.261 local terms energy: -429.375605 where: bonds (distance) C4'-P energy: -70.238 bonds (distance) P-C4' energy: -76.939 flat angles C4'-P-C4' energy: -94.465 flat angles P-C4'-P energy: -72.500 tors. eta vs tors. theta energy: -115.233 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: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1446.059785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.059785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.194611 (E_RNA) where: Base-Base interactions energy: -1040.581 where: short stacking energy: -433.403 Base-Backbone interact. energy: -1.748 local terms energy: -406.865486 where: bonds (distance) C4'-P energy: -68.190 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -90.561 flat angles P-C4'-P energy: -63.707 tors. eta vs tors. theta energy: -127.975 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1406.387712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.387712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.455777 (E_RNA) where: Base-Base interactions energy: -1009.561 where: short stacking energy: -411.529 Base-Backbone interact. energy: 1.345 local terms energy: -399.240084 where: bonds (distance) C4'-P energy: -65.849 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -90.304 flat angles P-C4'-P energy: -67.274 tors. eta vs tors. theta energy: -116.049 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: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1343.877618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.877618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.617766 (E_RNA) where: Base-Base interactions energy: -944.304 where: short stacking energy: -384.627 Base-Backbone interact. energy: -0.484 local terms energy: -402.829988 where: bonds (distance) C4'-P energy: -69.959 bonds (distance) P-C4' energy: -75.244 flat angles C4'-P-C4' energy: -87.116 flat angles P-C4'-P energy: -55.853 tors. eta vs tors. theta energy: -114.657 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1285.931433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.931433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.967090 (E_RNA) where: Base-Base interactions energy: -929.320 where: short stacking energy: -384.298 Base-Backbone interact. energy: 1.498 local terms energy: -363.145712 where: bonds (distance) C4'-P energy: -57.853 bonds (distance) P-C4' energy: -72.112 flat angles C4'-P-C4' energy: -76.181 flat angles P-C4'-P energy: -54.505 tors. eta vs tors. theta energy: -102.495 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1305.117384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.117384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.874342 (E_RNA) where: Base-Base interactions energy: -918.642 where: short stacking energy: -377.837 Base-Backbone interact. energy: -2.986 local terms energy: -385.246203 where: bonds (distance) C4'-P energy: -73.104 bonds (distance) P-C4' energy: -68.246 flat angles C4'-P-C4' energy: -88.276 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -114.992 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1213.678914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.678914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.231836 (E_RNA) where: Base-Base interactions energy: -870.641 where: short stacking energy: -347.041 Base-Backbone interact. energy: 5.211 local terms energy: -351.802502 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -78.848 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -104.915 Dist. restrs. and SS energy: 3.553 (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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1186.254352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.254352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.020581 (E_RNA) where: Base-Base interactions energy: -853.634 where: short stacking energy: -355.181 Base-Backbone interact. energy: -1.264 local terms energy: -342.123193 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -60.970 flat angles C4'-P-C4' energy: -75.612 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -97.527 Dist. restrs. and SS energy: 10.766 (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: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1083.081522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.081522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.209944 (E_RNA) where: Base-Base interactions energy: -759.020 where: short stacking energy: -304.797 Base-Backbone interact. energy: 3.219 local terms energy: -336.408135 where: bonds (distance) C4'-P energy: -67.527 bonds (distance) P-C4' energy: -69.791 flat angles C4'-P-C4' energy: -76.700 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -81.343 Dist. restrs. and SS energy: 9.128 (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: 366 Temperature: 1.350000 Total energy: -1103.037436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.037436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.895015 (E_RNA) where: Base-Base interactions energy: -806.185 where: short stacking energy: -337.179 Base-Backbone interact. energy: -0.126 local terms energy: -303.584603 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -97.184 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1454.722496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.722496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.003623 (E_RNA) where: Base-Base interactions energy: -1046.098 where: short stacking energy: -430.552 Base-Backbone interact. energy: 6.354 local terms energy: -417.259275 where: bonds (distance) C4'-P energy: -80.858 bonds (distance) P-C4' energy: -65.206 flat angles C4'-P-C4' energy: -92.286 flat angles P-C4'-P energy: -64.703 tors. eta vs tors. theta energy: -114.206 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: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1434.345989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.345989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.903103 (E_RNA) where: Base-Base interactions energy: -1011.970 where: short stacking energy: -422.937 Base-Backbone interact. energy: -1.832 local terms energy: -421.100931 where: bonds (distance) C4'-P energy: -77.593 bonds (distance) P-C4' energy: -64.080 flat angles C4'-P-C4' energy: -94.235 flat angles P-C4'-P energy: -62.712 tors. eta vs tors. theta energy: -122.480 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1419.627827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.627827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.162868 (E_RNA) where: Base-Base interactions energy: -995.028 where: short stacking energy: -400.026 Base-Backbone interact. energy: -1.007 local terms energy: -426.128024 where: bonds (distance) C4'-P energy: -71.314 bonds (distance) P-C4' energy: -81.434 flat angles C4'-P-C4' energy: -89.058 flat angles P-C4'-P energy: -59.267 tors. eta vs tors. theta energy: -125.055 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1333.290975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.290975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.094955 (E_RNA) where: Base-Base interactions energy: -946.364 where: short stacking energy: -382.245 Base-Backbone interact. energy: -3.685 local terms energy: -385.046636 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -72.298 flat angles C4'-P-C4' energy: -89.319 flat angles P-C4'-P energy: -50.465 tors. eta vs tors. theta energy: -109.920 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: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1303.050559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.050559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.094301 (E_RNA) where: Base-Base interactions energy: -928.694 where: short stacking energy: -365.820 Base-Backbone interact. energy: -1.552 local terms energy: -374.848371 where: bonds (distance) C4'-P energy: -64.039 bonds (distance) P-C4' energy: -65.979 flat angles C4'-P-C4' energy: -82.686 flat angles P-C4'-P energy: -59.312 tors. eta vs tors. theta energy: -102.833 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: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1294.364134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.364134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.236143 (E_RNA) where: Base-Base interactions energy: -914.869 where: short stacking energy: -357.440 Base-Backbone interact. energy: -1.172 local terms energy: -380.195965 where: bonds (distance) C4'-P energy: -76.902 bonds (distance) P-C4' energy: -76.751 flat angles C4'-P-C4' energy: -73.666 flat angles P-C4'-P energy: -55.168 tors. eta vs tors. theta energy: -97.709 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1213.595556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.595556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.074689 (E_RNA) where: Base-Base interactions energy: -869.923 where: short stacking energy: -347.750 Base-Backbone interact. energy: -1.816 local terms energy: -345.335507 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -79.047 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -100.725 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: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1163.890141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.890141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.390329 (E_RNA) where: Base-Base interactions energy: -836.556 where: short stacking energy: -331.343 Base-Backbone interact. energy: -1.029 local terms energy: -334.805961 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -70.125 flat angles P-C4'-P energy: -44.170 tors. eta vs tors. theta energy: -101.625 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1133.366867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.366867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.826742 (E_RNA) where: Base-Base interactions energy: -819.614 where: short stacking energy: -324.590 Base-Backbone interact. energy: -2.296 local terms energy: -319.917581 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -65.571 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -85.241 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1075.898033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.898033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.641169 (E_RNA) where: Base-Base interactions energy: -756.684 where: short stacking energy: -322.115 Base-Backbone interact. energy: 0.320 local terms energy: -329.277123 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -84.112 Dist. restrs. and SS energy: 9.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1457.181373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.181373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.717834 (E_RNA) where: Base-Base interactions energy: -1038.921 where: short stacking energy: -435.434 Base-Backbone interact. energy: 5.999 local terms energy: -427.796002 where: bonds (distance) C4'-P energy: -84.289 bonds (distance) P-C4' energy: -78.483 flat angles C4'-P-C4' energy: -89.301 flat angles P-C4'-P energy: -54.318 tors. eta vs tors. theta energy: -121.404 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: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1421.615805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.615805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.376987 (E_RNA) where: Base-Base interactions energy: -998.330 where: short stacking energy: -411.773 Base-Backbone interact. energy: -2.977 local terms energy: -421.070272 where: bonds (distance) C4'-P energy: -72.190 bonds (distance) P-C4' energy: -79.806 flat angles C4'-P-C4' energy: -84.524 flat angles P-C4'-P energy: -60.154 tors. eta vs tors. theta energy: -124.396 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: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1434.223137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.223137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.511640 (E_RNA) where: Base-Base interactions energy: -1011.442 where: short stacking energy: -412.820 Base-Backbone interact. energy: -1.117 local terms energy: -424.952329 where: bonds (distance) C4'-P energy: -86.774 bonds (distance) P-C4' energy: -67.703 flat angles C4'-P-C4' energy: -87.284 flat angles P-C4'-P energy: -61.329 tors. eta vs tors. theta energy: -121.862 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1330.752931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.752931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.070812 (E_RNA) where: Base-Base interactions energy: -938.756 where: short stacking energy: -377.089 Base-Backbone interact. energy: 0.190 local terms energy: -398.504671 where: bonds (distance) C4'-P energy: -69.661 bonds (distance) P-C4' energy: -72.109 flat angles C4'-P-C4' energy: -86.456 flat angles P-C4'-P energy: -60.481 tors. eta vs tors. theta energy: -109.797 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: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1292.394563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.394563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.166755 (E_RNA) where: Base-Base interactions energy: -913.330 where: short stacking energy: -371.636 Base-Backbone interact. energy: 9.686 local terms energy: -391.522604 where: bonds (distance) C4'-P energy: -76.137 bonds (distance) P-C4' energy: -74.694 flat angles C4'-P-C4' energy: -90.155 flat angles P-C4'-P energy: -51.272 tors. eta vs tors. theta energy: -99.264 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1321.876214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.876214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.001436 (E_RNA) where: Base-Base interactions energy: -935.543 where: short stacking energy: -372.513 Base-Backbone interact. energy: -0.364 local terms energy: -387.095045 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -76.862 flat angles C4'-P-C4' energy: -81.747 flat angles P-C4'-P energy: -68.636 tors. eta vs tors. theta energy: -106.595 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1237.418007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.418007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.472454 (E_RNA) where: Base-Base interactions energy: -876.046 where: short stacking energy: -348.291 Base-Backbone interact. energy: 6.736 local terms energy: -372.162287 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -80.947 flat angles P-C4'-P energy: -62.548 tors. eta vs tors. theta energy: -100.269 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1173.055266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.055266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.114561 (E_RNA) where: Base-Base interactions energy: -861.910 where: short stacking energy: -339.456 Base-Backbone interact. energy: -0.303 local terms energy: -315.900832 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -76.937 flat angles P-C4'-P energy: -46.377 tors. eta vs tors. theta energy: -86.695 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1130.142347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.142347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.625178 (E_RNA) where: Base-Base interactions energy: -809.273 where: short stacking energy: -323.395 Base-Backbone interact. energy: 1.108 local terms energy: -330.460647 where: bonds (distance) C4'-P energy: -64.753 bonds (distance) P-C4' energy: -72.001 flat angles C4'-P-C4' energy: -76.214 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -84.305 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1098.235164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.235164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.463231 (E_RNA) where: Base-Base interactions energy: -761.069 where: short stacking energy: -292.653 Base-Backbone interact. energy: 0.067 local terms energy: -345.461160 where: bonds (distance) C4'-P energy: -68.108 bonds (distance) P-C4' energy: -65.043 flat angles C4'-P-C4' energy: -78.683 flat angles P-C4'-P energy: -48.027 tors. eta vs tors. theta energy: -85.599 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: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1479.218572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.218572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.234841 (E_RNA) where: Base-Base interactions energy: -1047.176 where: short stacking energy: -442.081 Base-Backbone interact. energy: 3.528 local terms energy: -438.587448 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -87.257 flat angles C4'-P-C4' energy: -95.641 flat angles P-C4'-P energy: -59.665 tors. eta vs tors. theta energy: -124.625 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: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1433.960838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.960838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.731515 (E_RNA) where: Base-Base interactions energy: -1017.960 where: short stacking energy: -425.320 Base-Backbone interact. energy: -2.618 local terms energy: -416.152695 where: bonds (distance) C4'-P energy: -67.569 bonds (distance) P-C4' energy: -82.101 flat angles C4'-P-C4' energy: -91.279 flat angles P-C4'-P energy: -58.513 tors. eta vs tors. theta energy: -116.691 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: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1403.492032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.492032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.866234 (E_RNA) where: Base-Base interactions energy: -980.324 where: short stacking energy: -404.474 Base-Backbone interact. energy: 3.528 local terms energy: -428.070395 where: bonds (distance) C4'-P energy: -71.119 bonds (distance) P-C4' energy: -81.661 flat angles C4'-P-C4' energy: -83.830 flat angles P-C4'-P energy: -65.229 tors. eta vs tors. theta energy: -126.231 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1352.418921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.418921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.402639 (E_RNA) where: Base-Base interactions energy: -952.732 where: short stacking energy: -395.351 Base-Backbone interact. energy: -2.732 local terms energy: -401.938753 where: bonds (distance) C4'-P energy: -72.511 bonds (distance) P-C4' energy: -75.595 flat angles C4'-P-C4' energy: -84.698 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -113.529 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1311.171636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.171636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.372796 (E_RNA) where: Base-Base interactions energy: -947.890 where: short stacking energy: -389.365 Base-Backbone interact. energy: 0.747 local terms energy: -369.229778 where: bonds (distance) C4'-P energy: -60.192 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -83.171 flat angles P-C4'-P energy: -49.090 tors. eta vs tors. theta energy: -110.750 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: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1279.869553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.869553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.998108 (E_RNA) where: Base-Base interactions energy: -907.860 where: short stacking energy: -378.389 Base-Backbone interact. energy: -1.578 local terms energy: -372.560336 where: bonds (distance) C4'-P energy: -64.409 bonds (distance) P-C4' energy: -71.050 flat angles C4'-P-C4' energy: -75.986 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -105.592 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1235.549446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.549446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.774920 (E_RNA) where: Base-Base interactions energy: -876.054 where: short stacking energy: -344.715 Base-Backbone interact. energy: 3.552 local terms energy: -368.273024 where: bonds (distance) C4'-P energy: -67.690 bonds (distance) P-C4' energy: -70.528 flat angles C4'-P-C4' energy: -71.278 flat angles P-C4'-P energy: -60.172 tors. eta vs tors. theta energy: -98.606 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1159.598004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.598004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.534977 (E_RNA) where: Base-Base interactions energy: -840.669 where: short stacking energy: -326.670 Base-Backbone interact. energy: -1.023 local terms energy: -324.842167 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -50.385 tors. eta vs tors. theta energy: -85.904 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1155.352956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.352956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.109582 (E_RNA) where: Base-Base interactions energy: -808.955 where: short stacking energy: -313.298 Base-Backbone interact. energy: -0.627 local terms energy: -354.528177 where: bonds (distance) C4'-P energy: -61.018 bonds (distance) P-C4' energy: -71.596 flat angles C4'-P-C4' energy: -82.444 flat angles P-C4'-P energy: -47.681 tors. eta vs tors. theta energy: -91.788 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1118.077864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.077864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.237340 (E_RNA) where: Base-Base interactions energy: -804.006 where: short stacking energy: -312.954 Base-Backbone interact. energy: -2.921 local terms energy: -323.310192 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -79.337 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -85.148 Dist. restrs. and SS energy: 12.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1474.194694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.194694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.458344 (E_RNA) where: Base-Base interactions energy: -1038.265 where: short stacking energy: -427.027 Base-Backbone interact. energy: 3.905 local terms energy: -444.098608 where: bonds (distance) C4'-P energy: -84.044 bonds (distance) P-C4' energy: -80.851 flat angles C4'-P-C4' energy: -90.658 flat angles P-C4'-P energy: -68.662 tors. eta vs tors. theta energy: -119.884 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: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1451.822642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.822642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.296949 (E_RNA) where: Base-Base interactions energy: -1032.921 where: short stacking energy: -420.835 Base-Backbone interact. energy: -0.844 local terms energy: -420.531505 where: bonds (distance) C4'-P energy: -72.227 bonds (distance) P-C4' energy: -77.917 flat angles C4'-P-C4' energy: -89.634 flat angles P-C4'-P energy: -60.468 tors. eta vs tors. theta energy: -120.286 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1399.908170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.908170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.702761 (E_RNA) where: Base-Base interactions energy: -985.968 where: short stacking energy: -398.483 Base-Backbone interact. energy: 1.669 local terms energy: -416.403819 where: bonds (distance) C4'-P energy: -79.188 bonds (distance) P-C4' energy: -74.425 flat angles C4'-P-C4' energy: -87.229 flat angles P-C4'-P energy: -59.902 tors. eta vs tors. theta energy: -115.660 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1315.099502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.099502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.279130 (E_RNA) where: Base-Base interactions energy: -953.748 where: short stacking energy: -407.676 Base-Backbone interact. energy: -1.141 local terms energy: -366.390463 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -75.598 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -111.251 Dist. restrs. and SS energy: 6.180 (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: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1315.596927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.596927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.983498 (E_RNA) where: Base-Base interactions energy: -930.987 where: short stacking energy: -383.123 Base-Backbone interact. energy: -2.689 local terms energy: -385.307419 where: bonds (distance) C4'-P energy: -68.132 bonds (distance) P-C4' energy: -68.231 flat angles C4'-P-C4' energy: -84.503 flat angles P-C4'-P energy: -51.193 tors. eta vs tors. theta energy: -113.250 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1290.936669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.936669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.027300 (E_RNA) where: Base-Base interactions energy: -909.250 where: short stacking energy: -375.845 Base-Backbone interact. energy: -3.060 local terms energy: -380.717986 where: bonds (distance) C4'-P energy: -73.981 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -79.027 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -112.906 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1214.955874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.955874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.900192 (E_RNA) where: Base-Base interactions energy: -855.514 where: short stacking energy: -345.789 Base-Backbone interact. energy: -1.461 local terms energy: -362.925134 where: bonds (distance) C4'-P energy: -59.654 bonds (distance) P-C4' energy: -70.942 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -56.401 tors. eta vs tors. theta energy: -94.975 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1169.671927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.671927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.994952 (E_RNA) where: Base-Base interactions energy: -828.541 where: short stacking energy: -336.465 Base-Backbone interact. energy: 4.862 local terms energy: -356.315736 where: bonds (distance) C4'-P energy: -62.095 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -83.479 flat angles P-C4'-P energy: -59.048 tors. eta vs tors. theta energy: -89.701 Dist. restrs. and SS energy: 10.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1118.922982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.922982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.146820 (E_RNA) where: Base-Base interactions energy: -810.649 where: short stacking energy: -317.014 Base-Backbone interact. energy: -1.021 local terms energy: -312.476770 where: bonds (distance) C4'-P energy: -62.852 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -68.826 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -91.140 Dist. restrs. and SS energy: 5.224 (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: 370 Temperature: 1.350000 Total energy: -1105.641919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.641919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.500008 (E_RNA) where: Base-Base interactions energy: -806.491 where: short stacking energy: -319.636 Base-Backbone interact. energy: -0.770 local terms energy: -304.239517 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -83.806 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1483.109145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.109145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.795726 (E_RNA) where: Base-Base interactions energy: -1050.736 where: short stacking energy: -436.384 Base-Backbone interact. energy: -0.721 local terms energy: -435.338895 where: bonds (distance) C4'-P energy: -78.957 bonds (distance) P-C4' energy: -82.275 flat angles C4'-P-C4' energy: -89.677 flat angles P-C4'-P energy: -57.850 tors. eta vs tors. theta energy: -126.580 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: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1458.841366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.841366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.339655 (E_RNA) where: Base-Base interactions energy: -1043.071 where: short stacking energy: -431.379 Base-Backbone interact. energy: -2.530 local terms energy: -415.738580 where: bonds (distance) C4'-P energy: -68.548 bonds (distance) P-C4' energy: -71.999 flat angles C4'-P-C4' energy: -96.430 flat angles P-C4'-P energy: -56.858 tors. eta vs tors. theta energy: -121.904 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1414.381022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.381022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.581432 (E_RNA) where: Base-Base interactions energy: -1002.412 where: short stacking energy: -410.939 Base-Backbone interact. energy: 2.544 local terms energy: -415.714248 where: bonds (distance) C4'-P energy: -76.856 bonds (distance) P-C4' energy: -74.286 flat angles C4'-P-C4' energy: -89.460 flat angles P-C4'-P energy: -61.126 tors. eta vs tors. theta energy: -113.986 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1351.162836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.162836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.910734 (E_RNA) where: Base-Base interactions energy: -959.073 where: short stacking energy: -389.341 Base-Backbone interact. energy: 2.331 local terms energy: -395.168736 where: bonds (distance) C4'-P energy: -80.322 bonds (distance) P-C4' energy: -72.715 flat angles C4'-P-C4' energy: -74.109 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -115.799 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: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1313.670599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.670599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.086304 (E_RNA) where: Base-Base interactions energy: -926.283 where: short stacking energy: -375.910 Base-Backbone interact. energy: -1.632 local terms energy: -391.171799 where: bonds (distance) C4'-P energy: -83.080 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -87.822 flat angles P-C4'-P energy: -47.134 tors. eta vs tors. theta energy: -104.002 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1265.600480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.600480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.549913 (E_RNA) where: Base-Base interactions energy: -881.423 where: short stacking energy: -353.792 Base-Backbone interact. energy: -1.059 local terms energy: -387.067535 where: bonds (distance) C4'-P energy: -73.973 bonds (distance) P-C4' energy: -72.623 flat angles C4'-P-C4' energy: -83.807 flat angles P-C4'-P energy: -55.880 tors. eta vs tors. theta energy: -100.785 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1211.029321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.029321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.113794 (E_RNA) where: Base-Base interactions energy: -871.911 where: short stacking energy: -352.733 Base-Backbone interact. energy: -0.912 local terms energy: -345.290579 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -102.755 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1145.660807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.660807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.759463 (E_RNA) where: Base-Base interactions energy: -801.483 where: short stacking energy: -308.336 Base-Backbone interact. energy: 2.650 local terms energy: -351.926820 where: bonds (distance) C4'-P energy: -69.774 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -75.560 flat angles P-C4'-P energy: -60.444 tors. eta vs tors. theta energy: -84.869 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1085.641087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.641087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.230013 (E_RNA) where: Base-Base interactions energy: -769.976 where: short stacking energy: -294.942 Base-Backbone interact. energy: 1.136 local terms energy: -324.390186 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -80.280 flat angles P-C4'-P energy: -45.682 tors. eta vs tors. theta energy: -80.337 Dist. restrs. and SS energy: 7.589 (S_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: -1134.614635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.614635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.602753 (E_RNA) where: Base-Base interactions energy: -817.918 where: short stacking energy: -334.331 Base-Backbone interact. energy: 3.831 local terms energy: -331.515568 where: bonds (distance) C4'-P energy: -61.132 bonds (distance) P-C4' energy: -77.670 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -82.818 Dist. restrs. and SS energy: 10.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1504.961697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.961697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.861917 (E_RNA) where: Base-Base interactions energy: -1062.688 where: short stacking energy: -441.767 Base-Backbone interact. energy: -2.156 local terms energy: -443.018019 where: bonds (distance) C4'-P energy: -73.550 bonds (distance) P-C4' energy: -81.968 flat angles C4'-P-C4' energy: -95.270 flat angles P-C4'-P energy: -59.662 tors. eta vs tors. theta energy: -132.568 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: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1459.762514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.762514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.291787 (E_RNA) where: Base-Base interactions energy: -1031.598 where: short stacking energy: -421.838 Base-Backbone interact. energy: -1.507 local terms energy: -430.186526 where: bonds (distance) C4'-P energy: -72.492 bonds (distance) P-C4' energy: -83.209 flat angles C4'-P-C4' energy: -85.270 flat angles P-C4'-P energy: -64.165 tors. eta vs tors. theta energy: -125.051 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1449.701689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.701689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.712732 (E_RNA) where: Base-Base interactions energy: -1050.282 where: short stacking energy: -427.572 Base-Backbone interact. energy: 1.239 local terms energy: -402.669649 where: bonds (distance) C4'-P energy: -70.812 bonds (distance) P-C4' energy: -68.030 flat angles C4'-P-C4' energy: -96.167 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -115.233 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1352.836027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.836027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.789078 (E_RNA) where: Base-Base interactions energy: -946.228 where: short stacking energy: -389.793 Base-Backbone interact. energy: 0.528 local terms energy: -409.089283 where: bonds (distance) C4'-P energy: -70.109 bonds (distance) P-C4' energy: -81.745 flat angles C4'-P-C4' energy: -83.373 flat angles P-C4'-P energy: -64.995 tors. eta vs tors. theta energy: -108.868 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1302.256701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.256701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.158077 (E_RNA) where: Base-Base interactions energy: -912.218 where: short stacking energy: -374.496 Base-Backbone interact. energy: -2.178 local terms energy: -390.761350 where: bonds (distance) C4'-P energy: -81.709 bonds (distance) P-C4' energy: -70.531 flat angles C4'-P-C4' energy: -81.780 flat angles P-C4'-P energy: -51.196 tors. eta vs tors. theta energy: -105.546 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: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1268.954234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.954234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.793610 (E_RNA) where: Base-Base interactions energy: -887.212 where: short stacking energy: -349.593 Base-Backbone interact. energy: -2.837 local terms energy: -382.743942 where: bonds (distance) C4'-P energy: -76.056 bonds (distance) P-C4' energy: -76.502 flat angles C4'-P-C4' energy: -80.099 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -101.689 Dist. restrs. and SS energy: 3.839 (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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1225.530927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.530927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.603952 (E_RNA) where: Base-Base interactions energy: -891.474 where: short stacking energy: -353.326 Base-Backbone interact. energy: 2.045 local terms energy: -342.175582 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -79.142 flat angles P-C4'-P energy: -51.610 tors. eta vs tors. theta energy: -91.925 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1132.826806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.826806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.174813 (E_RNA) where: Base-Base interactions energy: -825.048 where: short stacking energy: -325.488 Base-Backbone interact. energy: -0.307 local terms energy: -312.819274 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -49.501 tors. eta vs tors. theta energy: -96.420 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1111.167687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.167687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.689413 (E_RNA) where: Base-Base interactions energy: -818.027 where: short stacking energy: -330.565 Base-Backbone interact. energy: -0.361 local terms energy: -299.300977 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -71.462 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -90.290 Dist. restrs. and SS energy: 6.522 (S_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: 372 Temperature: 1.350000 Total energy: -1072.337456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.337456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.035583 (E_RNA) where: Base-Base interactions energy: -761.483 where: short stacking energy: -304.356 Base-Backbone interact. energy: -4.034 local terms energy: -312.518564 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -69.511 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -81.856 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1489.275137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.275137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.882792 (E_RNA) where: Base-Base interactions energy: -1051.331 where: short stacking energy: -422.893 Base-Backbone interact. energy: 6.837 local terms energy: -446.388525 where: bonds (distance) C4'-P energy: -74.016 bonds (distance) P-C4' energy: -82.966 flat angles C4'-P-C4' energy: -93.620 flat angles P-C4'-P energy: -69.904 tors. eta vs tors. theta energy: -125.882 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: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1445.552916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.552916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.936982 (E_RNA) where: Base-Base interactions energy: -1025.474 where: short stacking energy: -422.221 Base-Backbone interact. energy: -0.727 local terms energy: -422.736446 where: bonds (distance) C4'-P energy: -69.049 bonds (distance) P-C4' energy: -80.780 flat angles C4'-P-C4' energy: -89.071 flat angles P-C4'-P energy: -59.179 tors. eta vs tors. theta energy: -124.657 Dist. restrs. and SS energy: 3.384 (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: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1421.182121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.182121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.077477 (E_RNA) where: Base-Base interactions energy: -1003.418 where: short stacking energy: -418.305 Base-Backbone interact. energy: -1.147 local terms energy: -417.512568 where: bonds (distance) C4'-P energy: -72.400 bonds (distance) P-C4' energy: -75.915 flat angles C4'-P-C4' energy: -86.138 flat angles P-C4'-P energy: -61.779 tors. eta vs tors. theta energy: -121.281 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1343.576915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.576915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.758610 (E_RNA) where: Base-Base interactions energy: -937.021 where: short stacking energy: -382.839 Base-Backbone interact. energy: -2.340 local terms energy: -406.397768 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -80.707 flat angles C4'-P-C4' energy: -90.707 flat angles P-C4'-P energy: -52.606 tors. eta vs tors. theta energy: -115.987 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1312.814119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.814119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.345379 (E_RNA) where: Base-Base interactions energy: -929.517 where: short stacking energy: -376.515 Base-Backbone interact. energy: 2.587 local terms energy: -390.415094 where: bonds (distance) C4'-P energy: -72.823 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -80.637 flat angles P-C4'-P energy: -61.652 tors. eta vs tors. theta energy: -104.110 Dist. restrs. and SS energy: 4.531 (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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1236.912541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.912541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.988424 (E_RNA) where: Base-Base interactions energy: -890.622 where: short stacking energy: -359.756 Base-Backbone interact. energy: -0.942 local terms energy: -349.423891 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -66.971 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -100.774 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1235.077465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.077465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.370818 (E_RNA) where: Base-Base interactions energy: -887.001 where: short stacking energy: -366.445 Base-Backbone interact. energy: 8.617 local terms energy: -362.986117 where: bonds (distance) C4'-P energy: -72.668 bonds (distance) P-C4' energy: -61.651 flat angles C4'-P-C4' energy: -83.485 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -97.615 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: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1177.569721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.569721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.419261 (E_RNA) where: Base-Base interactions energy: -829.528 where: short stacking energy: -348.764 Base-Backbone interact. energy: -1.955 local terms energy: -350.935871 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -47.814 tors. eta vs tors. theta energy: -107.544 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1086.462387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.462387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.030412 (E_RNA) where: Base-Base interactions energy: -782.717 where: short stacking energy: -312.184 Base-Backbone interact. energy: -1.592 local terms energy: -312.721247 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -78.060 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -85.667 Dist. restrs. and SS energy: 10.568 (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: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1108.130931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.130931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.147644 (E_RNA) where: Base-Base interactions energy: -805.536 where: short stacking energy: -318.824 Base-Backbone interact. energy: -3.576 local terms energy: -310.036329 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -70.844 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -91.597 Dist. restrs. and SS energy: 11.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1484.342456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.342456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.699210 (E_RNA) where: Base-Base interactions energy: -1057.046 where: short stacking energy: -428.082 Base-Backbone interact. energy: 3.060 local terms energy: -432.713245 where: bonds (distance) C4'-P energy: -71.955 bonds (distance) P-C4' energy: -85.778 flat angles C4'-P-C4' energy: -95.687 flat angles P-C4'-P energy: -66.057 tors. eta vs tors. theta energy: -113.236 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: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1451.589969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.589969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.213459 (E_RNA) where: Base-Base interactions energy: -1029.601 where: short stacking energy: -425.644 Base-Backbone interact. energy: -0.581 local terms energy: -430.031930 where: bonds (distance) C4'-P energy: -86.403 bonds (distance) P-C4' energy: -70.948 flat angles C4'-P-C4' energy: -87.451 flat angles P-C4'-P energy: -66.931 tors. eta vs tors. theta energy: -118.298 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1415.073117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.073117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.924177 (E_RNA) where: Base-Base interactions energy: -996.305 where: short stacking energy: -403.754 Base-Backbone interact. energy: -0.510 local terms energy: -419.109370 where: bonds (distance) C4'-P energy: -72.034 bonds (distance) P-C4' energy: -84.765 flat angles C4'-P-C4' energy: -90.282 flat angles P-C4'-P energy: -57.390 tors. eta vs tors. theta energy: -114.638 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1352.793260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.793260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.616621 (E_RNA) where: Base-Base interactions energy: -973.264 where: short stacking energy: -383.008 Base-Backbone interact. energy: -0.899 local terms energy: -380.453398 where: bonds (distance) C4'-P energy: -71.967 bonds (distance) P-C4' energy: -75.392 flat angles C4'-P-C4' energy: -82.489 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -107.487 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1344.318563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.318563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.487725 (E_RNA) where: Base-Base interactions energy: -959.437 where: short stacking energy: -385.815 Base-Backbone interact. energy: 1.173 local terms energy: -390.223779 where: bonds (distance) C4'-P energy: -62.361 bonds (distance) P-C4' energy: -75.630 flat angles C4'-P-C4' energy: -83.591 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -113.780 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1270.018936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.018936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.037047 (E_RNA) where: Base-Base interactions energy: -910.617 where: short stacking energy: -382.160 Base-Backbone interact. energy: 1.358 local terms energy: -366.777311 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -67.198 flat angles C4'-P-C4' energy: -81.427 flat angles P-C4'-P energy: -53.293 tors. eta vs tors. theta energy: -105.272 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1230.062987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.062987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.725852 (E_RNA) where: Base-Base interactions energy: -877.465 where: short stacking energy: -357.413 Base-Backbone interact. energy: -1.303 local terms energy: -358.958247 where: bonds (distance) C4'-P energy: -69.190 bonds (distance) P-C4' energy: -74.542 flat angles C4'-P-C4' energy: -69.569 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -100.539 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1197.977929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.977929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.120231 (E_RNA) where: Base-Base interactions energy: -848.769 where: short stacking energy: -332.417 Base-Backbone interact. energy: -1.536 local terms energy: -356.815332 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -76.019 flat angles P-C4'-P energy: -57.313 tors. eta vs tors. theta energy: -94.538 Dist. restrs. and SS energy: 9.142 (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: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1171.518364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.518364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.866534 (E_RNA) where: Base-Base interactions energy: -849.195 where: short stacking energy: -339.914 Base-Backbone interact. energy: -2.197 local terms energy: -324.474279 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -82.476 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -97.385 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: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1064.477193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.477193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.151503 (E_RNA) where: Base-Base interactions energy: -763.644 where: short stacking energy: -306.849 Base-Backbone interact. energy: 1.855 local terms energy: -312.361985 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -51.766 tors. eta vs tors. theta energy: -87.199 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1486.953591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.953591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.367930 (E_RNA) where: Base-Base interactions energy: -1045.334 where: short stacking energy: -434.308 Base-Backbone interact. energy: 1.050 local terms energy: -445.083835 where: bonds (distance) C4'-P energy: -78.766 bonds (distance) P-C4' energy: -81.547 flat angles C4'-P-C4' energy: -96.554 flat angles P-C4'-P energy: -63.373 tors. eta vs tors. theta energy: -124.844 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: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1458.041202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.041202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.666612 (E_RNA) where: Base-Base interactions energy: -1020.112 where: short stacking energy: -424.025 Base-Backbone interact. energy: 0.529 local terms energy: -442.084229 where: bonds (distance) C4'-P energy: -76.902 bonds (distance) P-C4' energy: -86.422 flat angles C4'-P-C4' energy: -90.381 flat angles P-C4'-P energy: -58.751 tors. eta vs tors. theta energy: -129.628 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1415.732207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.732207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.345913 (E_RNA) where: Base-Base interactions energy: -1004.080 where: short stacking energy: -404.259 Base-Backbone interact. energy: 3.356 local terms energy: -415.621605 where: bonds (distance) C4'-P energy: -72.123 bonds (distance) P-C4' energy: -79.115 flat angles C4'-P-C4' energy: -86.011 flat angles P-C4'-P energy: -61.419 tors. eta vs tors. theta energy: -116.954 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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1344.011235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.011235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.843319 (E_RNA) where: Base-Base interactions energy: -949.539 where: short stacking energy: -388.045 Base-Backbone interact. energy: -1.980 local terms energy: -394.323660 where: bonds (distance) C4'-P energy: -64.939 bonds (distance) P-C4' energy: -76.839 flat angles C4'-P-C4' energy: -91.103 flat angles P-C4'-P energy: -53.602 tors. eta vs tors. theta energy: -107.842 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1348.990836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.990836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.445855 (E_RNA) where: Base-Base interactions energy: -957.088 where: short stacking energy: -390.018 Base-Backbone interact. energy: 1.159 local terms energy: -396.516065 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -82.689 flat angles C4'-P-C4' energy: -85.722 flat angles P-C4'-P energy: -58.371 tors. eta vs tors. theta energy: -107.336 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1256.367236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.367236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.325920 (E_RNA) where: Base-Base interactions energy: -883.884 where: short stacking energy: -370.103 Base-Backbone interact. energy: -1.001 local terms energy: -379.440052 where: bonds (distance) C4'-P energy: -65.795 bonds (distance) P-C4' energy: -67.386 flat angles C4'-P-C4' energy: -88.410 flat angles P-C4'-P energy: -50.229 tors. eta vs tors. theta energy: -107.620 Dist. restrs. and SS energy: 7.959 (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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1262.249481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.249481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.158717 (E_RNA) where: Base-Base interactions energy: -896.921 where: short stacking energy: -357.857 Base-Backbone interact. energy: -2.881 local terms energy: -367.356913 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -71.953 flat angles C4'-P-C4' energy: -77.914 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -108.067 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1173.597866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.597866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.659749 (E_RNA) where: Base-Base interactions energy: -820.777 where: short stacking energy: -330.312 Base-Backbone interact. energy: -2.411 local terms energy: -361.471034 where: bonds (distance) C4'-P energy: -68.285 bonds (distance) P-C4' energy: -74.204 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -94.848 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1160.477195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.477195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.023001 (E_RNA) where: Base-Base interactions energy: -829.066 where: short stacking energy: -329.496 Base-Backbone interact. energy: 2.989 local terms energy: -339.945605 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -79.021 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -86.962 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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1065.980372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.980372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.478425 (E_RNA) where: Base-Base interactions energy: -780.613 where: short stacking energy: -296.406 Base-Backbone interact. energy: -0.354 local terms energy: -294.510649 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -61.897 flat angles P-C4'-P energy: -53.462 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1486.003786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.003786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.527563 (E_RNA) where: Base-Base interactions energy: -1047.168 where: short stacking energy: -422.051 Base-Backbone interact. energy: 0.337 local terms energy: -441.695961 where: bonds (distance) C4'-P energy: -75.001 bonds (distance) P-C4' energy: -79.205 flat angles C4'-P-C4' energy: -92.276 flat angles P-C4'-P energy: -70.047 tors. eta vs tors. theta energy: -125.167 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1464.006648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.006648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.305270 (E_RNA) where: Base-Base interactions energy: -1033.999 where: short stacking energy: -419.412 Base-Backbone interact. energy: -1.714 local terms energy: -434.592795 where: bonds (distance) C4'-P energy: -78.375 bonds (distance) P-C4' energy: -69.803 flat angles C4'-P-C4' energy: -86.421 flat angles P-C4'-P energy: -71.560 tors. eta vs tors. theta energy: -128.434 Dist. restrs. and SS energy: 6.299 (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: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1420.152903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.152903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.696815 (E_RNA) where: Base-Base interactions energy: -1001.452 where: short stacking energy: -418.157 Base-Backbone interact. energy: 0.089 local terms energy: -419.334604 where: bonds (distance) C4'-P energy: -70.415 bonds (distance) P-C4' energy: -80.466 flat angles C4'-P-C4' energy: -86.576 flat angles P-C4'-P energy: -63.884 tors. eta vs tors. theta energy: -117.994 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1346.900720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.900720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.994914 (E_RNA) where: Base-Base interactions energy: -952.952 where: short stacking energy: -386.830 Base-Backbone interact. energy: -4.493 local terms energy: -392.550180 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -81.063 flat angles P-C4'-P energy: -55.874 tors. eta vs tors. theta energy: -118.854 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1342.372827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.372827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.980879 (E_RNA) where: Base-Base interactions energy: -957.299 where: short stacking energy: -386.588 Base-Backbone interact. energy: -3.721 local terms energy: -384.960862 where: bonds (distance) C4'-P energy: -66.670 bonds (distance) P-C4' energy: -73.053 flat angles C4'-P-C4' energy: -78.456 flat angles P-C4'-P energy: -56.738 tors. eta vs tors. theta energy: -110.044 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1266.605432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.605432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.081567 (E_RNA) where: Base-Base interactions energy: -890.406 where: short stacking energy: -345.096 Base-Backbone interact. energy: -1.395 local terms energy: -378.280338 where: bonds (distance) C4'-P energy: -69.416 bonds (distance) P-C4' energy: -74.798 flat angles C4'-P-C4' energy: -82.888 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -101.721 Dist. restrs. and SS energy: 3.476 (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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1254.168693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.168693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.265991 (E_RNA) where: Base-Base interactions energy: -894.037 where: short stacking energy: -357.827 Base-Backbone interact. energy: -0.954 local terms energy: -363.274750 where: bonds (distance) C4'-P energy: -70.465 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -79.093 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -110.136 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: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1220.039483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.039483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.100933 (E_RNA) where: Base-Base interactions energy: -871.332 where: short stacking energy: -343.261 Base-Backbone interact. energy: -3.429 local terms energy: -350.340312 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -73.774 flat angles P-C4'-P energy: -63.667 tors. eta vs tors. theta energy: -98.821 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1100.616894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.616894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.598253 (E_RNA) where: Base-Base interactions energy: -776.737 where: short stacking energy: -301.168 Base-Backbone interact. energy: -2.093 local terms energy: -330.767674 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -52.671 tors. eta vs tors. theta energy: -88.676 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1100.380569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.380569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.270266 (E_RNA) where: Base-Base interactions energy: -806.721 where: short stacking energy: -306.884 Base-Backbone interact. energy: 0.669 local terms energy: -302.218839 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -69.355 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -80.726 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1475.847946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.847946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.335803 (E_RNA) where: Base-Base interactions energy: -1052.948 where: short stacking energy: -426.728 Base-Backbone interact. energy: -1.917 local terms energy: -424.471203 where: bonds (distance) C4'-P energy: -64.904 bonds (distance) P-C4' energy: -82.065 flat angles C4'-P-C4' energy: -91.476 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -129.609 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: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1442.363952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.363952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.018563 (E_RNA) where: Base-Base interactions energy: -1033.551 where: short stacking energy: -419.543 Base-Backbone interact. energy: -2.629 local terms energy: -406.838699 where: bonds (distance) C4'-P energy: -72.376 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -82.871 flat angles P-C4'-P energy: -64.640 tors. eta vs tors. theta energy: -115.309 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1410.682862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.682862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.669456 (E_RNA) where: Base-Base interactions energy: -1006.568 where: short stacking energy: -416.823 Base-Backbone interact. energy: -2.418 local terms energy: -409.683494 where: bonds (distance) C4'-P energy: -66.811 bonds (distance) P-C4' energy: -74.577 flat angles C4'-P-C4' energy: -94.188 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -119.659 Dist. restrs. and SS energy: 7.987 (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: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1365.475746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.475746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.008057 (E_RNA) where: Base-Base interactions energy: -979.065 where: short stacking energy: -394.653 Base-Backbone interact. energy: -0.262 local terms energy: -389.681366 where: bonds (distance) C4'-P energy: -73.123 bonds (distance) P-C4' energy: -64.062 flat angles C4'-P-C4' energy: -91.762 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -111.073 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: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1316.775554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.775554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.953796 (E_RNA) where: Base-Base interactions energy: -915.445 where: short stacking energy: -376.215 Base-Backbone interact. energy: 1.424 local terms energy: -404.933012 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -81.337 flat angles C4'-P-C4' energy: -80.906 flat angles P-C4'-P energy: -64.336 tors. eta vs tors. theta energy: -110.914 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: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1285.854208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.854208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.480710 (E_RNA) where: Base-Base interactions energy: -926.003 where: short stacking energy: -368.981 Base-Backbone interact. energy: 1.203 local terms energy: -364.680785 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -79.448 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -110.209 Dist. restrs. and SS energy: 3.627 (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: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1257.361126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.361126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.353968 (E_RNA) where: Base-Base interactions energy: -893.933 where: short stacking energy: -368.450 Base-Backbone interact. energy: -1.824 local terms energy: -365.597618 where: bonds (distance) C4'-P energy: -67.561 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -79.249 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -105.229 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1168.396495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.396495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.762621 (E_RNA) where: Base-Base interactions energy: -850.495 where: short stacking energy: -312.557 Base-Backbone interact. energy: -0.792 local terms energy: -322.475394 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -75.938 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -91.493 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1148.701948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.701948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.202287 (E_RNA) where: Base-Base interactions energy: -827.751 where: short stacking energy: -328.560 Base-Backbone interact. energy: -0.151 local terms energy: -325.300453 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -97.617 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1091.078371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.078371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.173419 (E_RNA) where: Base-Base interactions energy: -791.011 where: short stacking energy: -303.628 Base-Backbone interact. energy: 3.164 local terms energy: -315.326380 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -83.986 Dist. restrs. and SS energy: 12.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1457.835958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.835958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.514930 (E_RNA) where: Base-Base interactions energy: -1012.692 where: short stacking energy: -422.031 Base-Backbone interact. energy: 2.560 local terms energy: -449.382831 where: bonds (distance) C4'-P energy: -74.565 bonds (distance) P-C4' energy: -81.952 flat angles C4'-P-C4' energy: -99.971 flat angles P-C4'-P energy: -68.155 tors. eta vs tors. theta energy: -124.740 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: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1442.760500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.760500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.228435 (E_RNA) where: Base-Base interactions energy: -1012.207 where: short stacking energy: -427.215 Base-Backbone interact. energy: -0.926 local terms energy: -430.095583 where: bonds (distance) C4'-P energy: -76.536 bonds (distance) P-C4' energy: -75.890 flat angles C4'-P-C4' energy: -87.842 flat angles P-C4'-P energy: -62.105 tors. eta vs tors. theta energy: -127.723 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1418.101758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.101758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.606574 (E_RNA) where: Base-Base interactions energy: -1015.668 where: short stacking energy: -417.722 Base-Backbone interact. energy: -0.245 local terms energy: -405.693764 where: bonds (distance) C4'-P energy: -72.807 bonds (distance) P-C4' energy: -67.616 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -130.343 Dist. restrs. and SS energy: 3.505 (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: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1354.665190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.665190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.715022 (E_RNA) where: Base-Base interactions energy: -973.132 where: short stacking energy: -400.825 Base-Backbone interact. energy: 0.140 local terms energy: -384.722997 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -69.599 flat angles C4'-P-C4' energy: -83.191 flat angles P-C4'-P energy: -61.165 tors. eta vs tors. theta energy: -113.256 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1317.856273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.856273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.481682 (E_RNA) where: Base-Base interactions energy: -926.298 where: short stacking energy: -388.138 Base-Backbone interact. energy: -1.126 local terms energy: -398.058394 where: bonds (distance) C4'-P energy: -78.614 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -85.690 flat angles P-C4'-P energy: -51.968 tors. eta vs tors. theta energy: -112.618 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1291.600086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.600086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.709279 (E_RNA) where: Base-Base interactions energy: -934.706 where: short stacking energy: -368.185 Base-Backbone interact. energy: -1.013 local terms energy: -358.989806 where: bonds (distance) C4'-P energy: -64.407 bonds (distance) P-C4' energy: -70.024 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -48.884 tors. eta vs tors. theta energy: -110.354 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1241.775108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.775108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.343555 (E_RNA) where: Base-Base interactions energy: -899.246 where: short stacking energy: -372.584 Base-Backbone interact. energy: -1.241 local terms energy: -347.856999 where: bonds (distance) C4'-P energy: -62.886 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -73.438 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -103.826 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: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1196.083813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.083813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.303248 (E_RNA) where: Base-Base interactions energy: -841.994 where: short stacking energy: -333.626 Base-Backbone interact. energy: -2.990 local terms energy: -356.319086 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -64.274 flat angles C4'-P-C4' energy: -76.376 flat angles P-C4'-P energy: -49.254 tors. eta vs tors. theta energy: -104.976 Dist. restrs. and SS energy: 5.219 (S_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: 378 Temperature: 1.300000 Total energy: -1180.316228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.316228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.804226 (E_RNA) where: Base-Base interactions energy: -851.292 where: short stacking energy: -336.702 Base-Backbone interact. energy: -1.437 local terms energy: -331.074666 where: bonds (distance) C4'-P energy: -61.841 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -73.732 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -91.936 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1080.011293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.011293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.980097 (E_RNA) where: Base-Base interactions energy: -810.593 where: short stacking energy: -318.118 Base-Backbone interact. energy: 3.359 local terms energy: -279.746172 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -72.877 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -78.497 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: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1456.493189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.493189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.572880 (E_RNA) where: Base-Base interactions energy: -1034.740 where: short stacking energy: -434.604 Base-Backbone interact. energy: -1.890 local terms energy: -423.943036 where: bonds (distance) C4'-P energy: -68.459 bonds (distance) P-C4' energy: -79.265 flat angles C4'-P-C4' energy: -89.139 flat angles P-C4'-P energy: -59.989 tors. eta vs tors. theta energy: -127.091 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1456.609713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.609713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.634065 (E_RNA) where: Base-Base interactions energy: -1047.436 where: short stacking energy: -444.757 Base-Backbone interact. energy: 3.670 local terms energy: -416.868045 where: bonds (distance) C4'-P energy: -72.131 bonds (distance) P-C4' energy: -68.489 flat angles C4'-P-C4' energy: -80.465 flat angles P-C4'-P energy: -66.445 tors. eta vs tors. theta energy: -129.339 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: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1437.880761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.880761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.666233 (E_RNA) where: Base-Base interactions energy: -1027.484 where: short stacking energy: -420.807 Base-Backbone interact. energy: 2.992 local terms energy: -414.174902 where: bonds (distance) C4'-P energy: -81.744 bonds (distance) P-C4' energy: -73.037 flat angles C4'-P-C4' energy: -89.695 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -116.041 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1361.660875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.660875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.994387 (E_RNA) where: Base-Base interactions energy: -969.521 where: short stacking energy: -387.000 Base-Backbone interact. energy: -3.456 local terms energy: -394.017980 where: bonds (distance) C4'-P energy: -67.590 bonds (distance) P-C4' energy: -82.613 flat angles C4'-P-C4' energy: -78.069 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -115.365 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: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1328.928145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.928145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.556397 (E_RNA) where: Base-Base interactions energy: -966.545 where: short stacking energy: -396.247 Base-Backbone interact. energy: 8.433 local terms energy: -374.444276 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -72.576 flat angles C4'-P-C4' energy: -81.292 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -114.555 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1305.556008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.556008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.059107 (E_RNA) where: Base-Base interactions energy: -906.927 where: short stacking energy: -378.715 Base-Backbone interact. energy: 0.925 local terms energy: -403.056847 where: bonds (distance) C4'-P energy: -80.984 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -82.471 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -108.999 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1231.921689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.921689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.054632 (E_RNA) where: Base-Base interactions energy: -885.679 where: short stacking energy: -357.181 Base-Backbone interact. energy: 3.556 local terms energy: -354.930950 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -53.093 tors. eta vs tors. theta energy: -101.677 Dist. restrs. and SS energy: 5.133 (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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1193.188416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.188416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.998001 (E_RNA) where: Base-Base interactions energy: -858.260 where: short stacking energy: -339.731 Base-Backbone interact. energy: -0.766 local terms energy: -337.972261 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -67.393 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -94.827 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1158.458216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.458216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.907073 (E_RNA) where: Base-Base interactions energy: -840.740 where: short stacking energy: -330.311 Base-Backbone interact. energy: 1.973 local terms energy: -325.139660 where: bonds (distance) C4'-P energy: -64.439 bonds (distance) P-C4' energy: -64.555 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -87.652 Dist. restrs. and SS energy: 5.449 (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: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1068.119809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.119809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.138448 (E_RNA) where: Base-Base interactions energy: -779.099 where: short stacking energy: -301.712 Base-Backbone interact. energy: -0.567 local terms energy: -299.472591 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -72.652 Dist. restrs. and SS energy: 11.019 (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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1462.365822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.365822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.747275 (E_RNA) where: Base-Base interactions energy: -1037.636 where: short stacking energy: -430.556 Base-Backbone interact. energy: 4.888 local terms energy: -433.999351 where: bonds (distance) C4'-P energy: -78.264 bonds (distance) P-C4' energy: -71.302 flat angles C4'-P-C4' energy: -83.723 flat angles P-C4'-P energy: -72.017 tors. eta vs tors. theta energy: -128.694 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: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1436.217026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.217026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.343164 (E_RNA) where: Base-Base interactions energy: -1011.591 where: short stacking energy: -421.899 Base-Backbone interact. energy: 0.366 local terms energy: -429.118518 where: bonds (distance) C4'-P energy: -75.669 bonds (distance) P-C4' energy: -82.014 flat angles C4'-P-C4' energy: -87.899 flat angles P-C4'-P energy: -62.281 tors. eta vs tors. theta energy: -121.256 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: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1456.242961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.242961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.830334 (E_RNA) where: Base-Base interactions energy: -1034.332 where: short stacking energy: -426.146 Base-Backbone interact. energy: 0.297 local terms energy: -422.795466 where: bonds (distance) C4'-P energy: -74.378 bonds (distance) P-C4' energy: -80.619 flat angles C4'-P-C4' energy: -87.926 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -123.490 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1339.563406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.563406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.848274 (E_RNA) where: Base-Base interactions energy: -942.040 where: short stacking energy: -393.384 Base-Backbone interact. energy: -2.563 local terms energy: -402.245504 where: bonds (distance) C4'-P energy: -62.859 bonds (distance) P-C4' energy: -83.858 flat angles C4'-P-C4' energy: -88.544 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -114.349 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1330.166284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.166284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.307624 (E_RNA) where: Base-Base interactions energy: -947.864 where: short stacking energy: -391.113 Base-Backbone interact. energy: 1.516 local terms energy: -386.959131 where: bonds (distance) C4'-P energy: -75.326 bonds (distance) P-C4' energy: -66.170 flat angles C4'-P-C4' energy: -82.140 flat angles P-C4'-P energy: -51.669 tors. eta vs tors. theta energy: -111.654 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: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1278.685605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.685605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.595169 (E_RNA) where: Base-Base interactions energy: -917.277 where: short stacking energy: -366.334 Base-Backbone interact. energy: 3.356 local terms energy: -368.673889 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -82.013 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -103.284 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: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1235.831232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.831232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.657456 (E_RNA) where: Base-Base interactions energy: -892.659 where: short stacking energy: -345.137 Base-Backbone interact. energy: -2.304 local terms energy: -347.694231 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -73.429 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -97.976 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1231.827336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.827336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.441739 (E_RNA) where: Base-Base interactions energy: -855.698 where: short stacking energy: -357.425 Base-Backbone interact. energy: -0.222 local terms energy: -383.522400 where: bonds (distance) C4'-P energy: -78.583 bonds (distance) P-C4' energy: -72.013 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -109.119 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1150.019540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.019540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.717006 (E_RNA) where: Base-Base interactions energy: -841.575 where: short stacking energy: -327.327 Base-Backbone interact. energy: -1.003 local terms energy: -315.138378 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -70.610 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -88.041 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1052.502502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.502502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.911400 (E_RNA) where: Base-Base interactions energy: -754.828 where: short stacking energy: -285.465 Base-Backbone interact. energy: -3.328 local terms energy: -298.756063 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -74.431 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: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1492.966932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.966932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.196052 (E_RNA) where: Base-Base interactions energy: -1053.974 where: short stacking energy: -429.353 Base-Backbone interact. energy: 3.248 local terms energy: -445.469844 where: bonds (distance) C4'-P energy: -78.129 bonds (distance) P-C4' energy: -86.588 flat angles C4'-P-C4' energy: -95.675 flat angles P-C4'-P energy: -61.592 tors. eta vs tors. theta energy: -123.486 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1462.510473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.510473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.414689 (E_RNA) where: Base-Base interactions energy: -1029.001 where: short stacking energy: -431.294 Base-Backbone interact. energy: -0.794 local terms energy: -433.620383 where: bonds (distance) C4'-P energy: -81.811 bonds (distance) P-C4' energy: -76.300 flat angles C4'-P-C4' energy: -84.478 flat angles P-C4'-P energy: -65.715 tors. eta vs tors. theta energy: -125.316 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1432.024284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.024284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.653795 (E_RNA) where: Base-Base interactions energy: -1008.010 where: short stacking energy: -430.385 Base-Backbone interact. energy: 0.061 local terms energy: -425.705080 where: bonds (distance) C4'-P energy: -70.810 bonds (distance) P-C4' energy: -65.988 flat angles C4'-P-C4' energy: -93.407 flat angles P-C4'-P energy: -72.340 tors. eta vs tors. theta energy: -123.160 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: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1356.848460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.848460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.541662 (E_RNA) where: Base-Base interactions energy: -979.761 where: short stacking energy: -393.378 Base-Backbone interact. energy: 0.510 local terms energy: -380.290181 where: bonds (distance) C4'-P energy: -70.942 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -84.301 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -115.700 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1357.918297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.918297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.476477 (E_RNA) where: Base-Base interactions energy: -951.202 where: short stacking energy: -377.021 Base-Backbone interact. energy: -1.966 local terms energy: -406.308502 where: bonds (distance) C4'-P energy: -64.083 bonds (distance) P-C4' energy: -75.489 flat angles C4'-P-C4' energy: -85.347 flat angles P-C4'-P energy: -63.008 tors. eta vs tors. theta energy: -118.382 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1297.400854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.400854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.289988 (E_RNA) where: Base-Base interactions energy: -927.719 where: short stacking energy: -371.364 Base-Backbone interact. energy: 4.785 local terms energy: -380.356476 where: bonds (distance) C4'-P energy: -78.701 bonds (distance) P-C4' energy: -59.667 flat angles C4'-P-C4' energy: -73.963 flat angles P-C4'-P energy: -61.376 tors. eta vs tors. theta energy: -106.650 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1278.924365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.924365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.778183 (E_RNA) where: Base-Base interactions energy: -904.611 where: short stacking energy: -363.248 Base-Backbone interact. energy: -0.337 local terms energy: -377.830236 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -84.096 flat angles P-C4'-P energy: -54.562 tors. eta vs tors. theta energy: -109.422 Dist. restrs. and SS energy: 3.854 (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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1214.472231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.472231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.089653 (E_RNA) where: Base-Base interactions energy: -875.338 where: short stacking energy: -358.261 Base-Backbone interact. energy: -1.643 local terms energy: -342.108401 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -70.214 flat angles C4'-P-C4' energy: -69.429 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -108.513 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1153.685082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.685082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.956512 (E_RNA) where: Base-Base interactions energy: -826.301 where: short stacking energy: -332.734 Base-Backbone interact. energy: -1.979 local terms energy: -334.676009 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -66.726 flat angles P-C4'-P energy: -47.057 tors. eta vs tors. theta energy: -96.751 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1069.130650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.130650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.618088 (E_RNA) where: Base-Base interactions energy: -768.580 where: short stacking energy: -318.318 Base-Backbone interact. energy: -3.180 local terms energy: -308.858364 where: bonds (distance) C4'-P energy: -57.862 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -79.592 Dist. restrs. and SS energy: 11.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1497.565984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.565984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.726777 (E_RNA) where: Base-Base interactions energy: -1066.468 where: short stacking energy: -440.280 Base-Backbone interact. energy: 3.949 local terms energy: -438.207753 where: bonds (distance) C4'-P energy: -72.742 bonds (distance) P-C4' energy: -73.182 flat angles C4'-P-C4' energy: -95.408 flat angles P-C4'-P energy: -69.264 tors. eta vs tors. theta energy: -127.611 Dist. restrs. and SS energy: 3.161 (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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1444.969810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.969810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.820969 (E_RNA) where: Base-Base interactions energy: -1031.962 where: short stacking energy: -421.212 Base-Backbone interact. energy: 0.883 local terms energy: -414.741581 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -80.758 flat angles C4'-P-C4' energy: -88.235 flat angles P-C4'-P energy: -66.120 tors. eta vs tors. theta energy: -125.945 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1422.146091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.146091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.924306 (E_RNA) where: Base-Base interactions energy: -1028.698 where: short stacking energy: -411.665 Base-Backbone interact. energy: -2.914 local terms energy: -392.312513 where: bonds (distance) C4'-P energy: -64.936 bonds (distance) P-C4' energy: -85.463 flat angles C4'-P-C4' energy: -76.779 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -108.801 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: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1359.897408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.897408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.570698 (E_RNA) where: Base-Base interactions energy: -982.044 where: short stacking energy: -391.561 Base-Backbone interact. energy: -1.574 local terms energy: -379.953388 where: bonds (distance) C4'-P energy: -77.824 bonds (distance) P-C4' energy: -76.658 flat angles C4'-P-C4' energy: -76.923 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -106.803 Dist. restrs. and SS energy: 3.673 (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: 382 Temperature: 1.100000 Total energy: -1336.095866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.095866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.718813 (E_RNA) where: Base-Base interactions energy: -942.720 where: short stacking energy: -369.507 Base-Backbone interact. energy: -0.814 local terms energy: -398.184569 where: bonds (distance) C4'-P energy: -75.581 bonds (distance) P-C4' energy: -65.630 flat angles C4'-P-C4' energy: -85.388 flat angles P-C4'-P energy: -64.769 tors. eta vs tors. theta energy: -106.817 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1308.199087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.199087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.325058 (E_RNA) where: Base-Base interactions energy: -933.589 where: short stacking energy: -375.938 Base-Backbone interact. energy: -0.281 local terms energy: -377.455688 where: bonds (distance) C4'-P energy: -63.226 bonds (distance) P-C4' energy: -69.572 flat angles C4'-P-C4' energy: -86.593 flat angles P-C4'-P energy: -51.492 tors. eta vs tors. theta energy: -106.574 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1253.488093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.488093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.044756 (E_RNA) where: Base-Base interactions energy: -890.987 where: short stacking energy: -364.064 Base-Backbone interact. energy: -0.579 local terms energy: -367.478512 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -74.585 flat angles C4'-P-C4' energy: -90.775 flat angles P-C4'-P energy: -51.305 tors. eta vs tors. theta energy: -98.709 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1215.358489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.358489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.687615 (E_RNA) where: Base-Base interactions energy: -879.523 where: short stacking energy: -357.430 Base-Backbone interact. energy: 2.879 local terms energy: -342.043867 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -79.710 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -104.807 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1105.108893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.108893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.260307 (E_RNA) where: Base-Base interactions energy: -775.211 where: short stacking energy: -311.315 Base-Backbone interact. energy: -3.034 local terms energy: -337.015904 where: bonds (distance) C4'-P energy: -76.929 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -71.423 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -80.666 Dist. restrs. and SS energy: 10.151 (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: 382 Temperature: 1.350000 Total energy: -1039.574313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.574313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.133358 (E_RNA) where: Base-Base interactions energy: -755.195 where: short stacking energy: -289.503 Base-Backbone interact. energy: 0.097 local terms energy: -290.035403 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -63.738 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -76.326 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1476.770224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.770224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.793707 (E_RNA) where: Base-Base interactions energy: -1052.931 where: short stacking energy: -431.999 Base-Backbone interact. energy: 3.804 local terms energy: -429.666694 where: bonds (distance) C4'-P energy: -69.961 bonds (distance) P-C4' energy: -76.781 flat angles C4'-P-C4' energy: -94.597 flat angles P-C4'-P energy: -66.936 tors. eta vs tors. theta energy: -121.392 Dist. restrs. and SS energy: 2.023 (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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1437.701697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.701697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.332647 (E_RNA) where: Base-Base interactions energy: -1027.341 where: short stacking energy: -416.746 Base-Backbone interact. energy: 7.036 local terms energy: -420.027280 where: bonds (distance) C4'-P energy: -80.218 bonds (distance) P-C4' energy: -74.561 flat angles C4'-P-C4' energy: -87.347 flat angles P-C4'-P energy: -64.477 tors. eta vs tors. theta energy: -113.424 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1434.176291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.176291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.549086 (E_RNA) where: Base-Base interactions energy: -1010.824 where: short stacking energy: -416.354 Base-Backbone interact. energy: -3.132 local terms energy: -421.593247 where: bonds (distance) C4'-P energy: -76.574 bonds (distance) P-C4' energy: -75.705 flat angles C4'-P-C4' energy: -87.716 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: -126.869 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1341.623921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.623921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.899849 (E_RNA) where: Base-Base interactions energy: -942.513 where: short stacking energy: -369.635 Base-Backbone interact. energy: -2.265 local terms energy: -400.122074 where: bonds (distance) C4'-P energy: -73.952 bonds (distance) P-C4' energy: -78.411 flat angles C4'-P-C4' energy: -77.019 flat angles P-C4'-P energy: -62.995 tors. eta vs tors. theta energy: -107.745 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1317.607413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.607413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.022019 (E_RNA) where: Base-Base interactions energy: -945.283 where: short stacking energy: -368.487 Base-Backbone interact. energy: -1.156 local terms energy: -373.583633 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -71.792 flat angles C4'-P-C4' energy: -81.960 flat angles P-C4'-P energy: -48.709 tors. eta vs tors. theta energy: -106.483 Dist. restrs. and SS energy: 2.415 (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: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1277.069422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.069422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.001150 (E_RNA) where: Base-Base interactions energy: -909.284 where: short stacking energy: -369.404 Base-Backbone interact. energy: -0.660 local terms energy: -371.057238 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -71.594 flat angles C4'-P-C4' energy: -82.367 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -105.548 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: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1215.552156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.552156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.960412 (E_RNA) where: Base-Base interactions energy: -872.296 where: short stacking energy: -341.041 Base-Backbone interact. energy: 2.077 local terms energy: -354.740954 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -67.254 flat angles C4'-P-C4' energy: -83.125 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -94.309 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1232.345606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.345606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.162236 (E_RNA) where: Base-Base interactions energy: -865.173 where: short stacking energy: -354.368 Base-Backbone interact. energy: -0.939 local terms energy: -372.050906 where: bonds (distance) C4'-P energy: -76.517 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -66.888 flat angles P-C4'-P energy: -58.190 tors. eta vs tors. theta energy: -104.470 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1104.650061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.650061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.731547 (E_RNA) where: Base-Base interactions energy: -808.327 where: short stacking energy: -332.259 Base-Backbone interact. energy: -1.514 local terms energy: -308.891022 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -92.435 Dist. restrs. and SS energy: 14.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1065.435005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.435005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.595210 (E_RNA) where: Base-Base interactions energy: -753.116 where: short stacking energy: -286.557 Base-Backbone interact. energy: -3.116 local terms energy: -318.363510 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -75.145 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -80.780 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1480.296110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.296110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.275109 (E_RNA) where: Base-Base interactions energy: -1069.849 where: short stacking energy: -446.121 Base-Backbone interact. energy: 0.832 local terms energy: -413.258004 where: bonds (distance) C4'-P energy: -65.820 bonds (distance) P-C4' energy: -77.318 flat angles C4'-P-C4' energy: -88.245 flat angles P-C4'-P energy: -59.882 tors. eta vs tors. theta energy: -121.993 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1426.921163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.921163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.248981 (E_RNA) where: Base-Base interactions energy: -1018.252 where: short stacking energy: -415.398 Base-Backbone interact. energy: -0.701 local terms energy: -410.295365 where: bonds (distance) C4'-P energy: -71.962 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -88.983 flat angles P-C4'-P energy: -56.789 tors. eta vs tors. theta energy: -121.568 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1402.896312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.896312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.054897 (E_RNA) where: Base-Base interactions energy: -1003.648 where: short stacking energy: -416.536 Base-Backbone interact. energy: -2.004 local terms energy: -398.402889 where: bonds (distance) C4'-P energy: -68.599 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -87.463 flat angles P-C4'-P energy: -55.877 tors. eta vs tors. theta energy: -120.593 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: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1377.054130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.054130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.838574 (E_RNA) where: Base-Base interactions energy: -990.303 where: short stacking energy: -400.746 Base-Backbone interact. energy: 1.469 local terms energy: -392.004437 where: bonds (distance) C4'-P energy: -78.867 bonds (distance) P-C4' energy: -72.961 flat angles C4'-P-C4' energy: -79.099 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -114.690 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1340.582851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.582851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.217415 (E_RNA) where: Base-Base interactions energy: -969.907 where: short stacking energy: -401.990 Base-Backbone interact. energy: -0.652 local terms energy: -373.658519 where: bonds (distance) C4'-P energy: -71.204 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -74.309 flat angles P-C4'-P energy: -53.596 tors. eta vs tors. theta energy: -108.417 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: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1295.349588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.349588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.648211 (E_RNA) where: Base-Base interactions energy: -922.516 where: short stacking energy: -362.369 Base-Backbone interact. energy: -1.262 local terms energy: -375.870276 where: bonds (distance) C4'-P energy: -73.781 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -84.406 flat angles P-C4'-P energy: -47.289 tors. eta vs tors. theta energy: -112.161 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1256.249336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.249336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.615762 (E_RNA) where: Base-Base interactions energy: -898.258 where: short stacking energy: -350.956 Base-Backbone interact. energy: 0.343 local terms energy: -363.700966 where: bonds (distance) C4'-P energy: -68.593 bonds (distance) P-C4' energy: -63.432 flat angles C4'-P-C4' energy: -82.188 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -107.473 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1243.903277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.903277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.974576 (E_RNA) where: Base-Base interactions energy: -867.901 where: short stacking energy: -347.715 Base-Backbone interact. energy: -4.862 local terms energy: -375.211020 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -92.571 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -103.720 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1100.192326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.192326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.138776 (E_RNA) where: Base-Base interactions energy: -781.142 where: short stacking energy: -300.167 Base-Backbone interact. energy: 0.682 local terms energy: -334.678307 where: bonds (distance) C4'-P energy: -59.277 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -77.467 flat angles P-C4'-P energy: -52.116 tors. eta vs tors. theta energy: -84.542 Dist. restrs. and SS energy: 14.946 (S_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: 384 Temperature: 1.350000 Total energy: -1079.602751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.602751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.729662 (E_RNA) where: Base-Base interactions energy: -767.298 where: short stacking energy: -322.428 Base-Backbone interact. energy: -2.304 local terms energy: -322.127337 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -74.678 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -91.340 Dist. restrs. and SS energy: 12.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1481.180791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.180791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.690147 (E_RNA) where: Base-Base interactions energy: -1058.791 where: short stacking energy: -435.446 Base-Backbone interact. energy: 4.056 local terms energy: -427.955240 where: bonds (distance) C4'-P energy: -74.593 bonds (distance) P-C4' energy: -71.615 flat angles C4'-P-C4' energy: -95.413 flat angles P-C4'-P energy: -62.221 tors. eta vs tors. theta energy: -124.112 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1444.974758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.974758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.690792 (E_RNA) where: Base-Base interactions energy: -1012.050 where: short stacking energy: -411.091 Base-Backbone interact. energy: -3.026 local terms energy: -430.614189 where: bonds (distance) C4'-P energy: -77.489 bonds (distance) P-C4' energy: -76.244 flat angles C4'-P-C4' energy: -92.191 flat angles P-C4'-P energy: -64.345 tors. eta vs tors. theta energy: -120.345 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1430.725331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.725331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.924754 (E_RNA) where: Base-Base interactions energy: -1017.719 where: short stacking energy: -425.464 Base-Backbone interact. energy: -1.956 local terms energy: -413.250298 where: bonds (distance) C4'-P energy: -69.340 bonds (distance) P-C4' energy: -74.081 flat angles C4'-P-C4' energy: -81.111 flat angles P-C4'-P energy: -57.844 tors. eta vs tors. theta energy: -130.874 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1363.518282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.518282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.334105 (E_RNA) where: Base-Base interactions energy: -983.214 where: short stacking energy: -405.516 Base-Backbone interact. energy: -2.006 local terms energy: -382.114211 where: bonds (distance) C4'-P energy: -66.478 bonds (distance) P-C4' energy: -70.976 flat angles C4'-P-C4' energy: -77.492 flat angles P-C4'-P energy: -54.043 tors. eta vs tors. theta energy: -113.126 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1328.250215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.250215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.535580 (E_RNA) where: Base-Base interactions energy: -949.505 where: short stacking energy: -396.788 Base-Backbone interact. energy: 2.452 local terms energy: -384.482870 where: bonds (distance) C4'-P energy: -68.310 bonds (distance) P-C4' energy: -65.344 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -55.221 tors. eta vs tors. theta energy: -114.904 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1289.796318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.796318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.583490 (E_RNA) where: Base-Base interactions energy: -900.824 where: short stacking energy: -360.718 Base-Backbone interact. energy: 4.291 local terms energy: -397.051198 where: bonds (distance) C4'-P energy: -73.462 bonds (distance) P-C4' energy: -87.002 flat angles C4'-P-C4' energy: -76.855 flat angles P-C4'-P energy: -57.638 tors. eta vs tors. theta energy: -102.093 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1254.392232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.392232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.799824 (E_RNA) where: Base-Base interactions energy: -909.833 where: short stacking energy: -364.181 Base-Backbone interact. energy: 4.639 local terms energy: -352.605528 where: bonds (distance) C4'-P energy: -66.992 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -78.227 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -105.771 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1206.798575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.798575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.471485 (E_RNA) where: Base-Base interactions energy: -867.747 where: short stacking energy: -354.013 Base-Backbone interact. energy: -2.905 local terms energy: -353.819107 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -65.178 flat angles C4'-P-C4' energy: -79.447 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -106.298 Dist. restrs. and SS energy: 17.673 (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: 385 Temperature: 1.300000 Total energy: -1131.609433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.609433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.266198 (E_RNA) where: Base-Base interactions energy: -799.168 where: short stacking energy: -323.450 Base-Backbone interact. energy: -1.214 local terms energy: -336.884835 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -88.978 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -88.289 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1035.791178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.791178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.888403 (E_RNA) where: Base-Base interactions energy: -750.257 where: short stacking energy: -280.735 Base-Backbone interact. energy: -1.325 local terms energy: -299.307003 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -75.547 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -73.322 Dist. restrs. and SS energy: 15.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1469.053417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.053417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.406009 (E_RNA) where: Base-Base interactions energy: -1038.210 where: short stacking energy: -429.171 Base-Backbone interact. energy: -2.833 local terms energy: -429.363204 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -72.609 flat angles C4'-P-C4' energy: -90.962 flat angles P-C4'-P energy: -67.910 tors. eta vs tors. theta energy: -125.811 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1435.860590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.860590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.023852 (E_RNA) where: Base-Base interactions energy: -1022.465 where: short stacking energy: -422.326 Base-Backbone interact. energy: -2.170 local terms energy: -412.387938 where: bonds (distance) C4'-P energy: -76.512 bonds (distance) P-C4' energy: -70.353 flat angles C4'-P-C4' energy: -89.172 flat angles P-C4'-P energy: -51.926 tors. eta vs tors. theta energy: -124.424 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1419.434408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.434408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.417740 (E_RNA) where: Base-Base interactions energy: -1007.931 where: short stacking energy: -410.755 Base-Backbone interact. energy: 2.753 local terms energy: -417.239911 where: bonds (distance) C4'-P energy: -78.109 bonds (distance) P-C4' energy: -76.562 flat angles C4'-P-C4' energy: -80.244 flat angles P-C4'-P energy: -60.608 tors. eta vs tors. theta energy: -121.717 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: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1366.528642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.528642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.814862 (E_RNA) where: Base-Base interactions energy: -950.842 where: short stacking energy: -397.224 Base-Backbone interact. energy: -0.279 local terms energy: -418.693925 where: bonds (distance) C4'-P energy: -83.066 bonds (distance) P-C4' energy: -83.306 flat angles C4'-P-C4' energy: -83.049 flat angles P-C4'-P energy: -56.120 tors. eta vs tors. theta energy: -113.153 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1344.379298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.379298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.820363 (E_RNA) where: Base-Base interactions energy: -960.412 where: short stacking energy: -387.339 Base-Backbone interact. energy: 2.363 local terms energy: -391.771554 where: bonds (distance) C4'-P energy: -75.706 bonds (distance) P-C4' energy: -74.013 flat angles C4'-P-C4' energy: -83.277 flat angles P-C4'-P energy: -48.664 tors. eta vs tors. theta energy: -110.112 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: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1284.844553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.844553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.782598 (E_RNA) where: Base-Base interactions energy: -922.291 where: short stacking energy: -395.807 Base-Backbone interact. energy: 1.081 local terms energy: -368.572174 where: bonds (distance) C4'-P energy: -67.079 bonds (distance) P-C4' energy: -62.458 flat angles C4'-P-C4' energy: -77.291 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -111.176 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1288.998183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.998183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.059780 (E_RNA) where: Base-Base interactions energy: -921.211 where: short stacking energy: -358.809 Base-Backbone interact. energy: -3.774 local terms energy: -367.074194 where: bonds (distance) C4'-P energy: -66.233 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -73.056 flat angles P-C4'-P energy: -58.390 tors. eta vs tors. theta energy: -106.881 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: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1192.488520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.488520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.517794 (E_RNA) where: Base-Base interactions energy: -845.862 where: short stacking energy: -342.020 Base-Backbone interact. energy: 0.213 local terms energy: -349.869673 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -69.591 flat angles C4'-P-C4' energy: -73.792 flat angles P-C4'-P energy: -52.650 tors. eta vs tors. theta energy: -100.635 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: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1094.717426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.717426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.825860 (E_RNA) where: Base-Base interactions energy: -792.422 where: short stacking energy: -312.480 Base-Backbone interact. energy: 5.875 local terms energy: -316.278474 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -49.960 tors. eta vs tors. theta energy: -81.465 Dist. restrs. and SS energy: 8.108 (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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1043.228010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.228010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.490700 (E_RNA) where: Base-Base interactions energy: -729.105 where: short stacking energy: -279.462 Base-Backbone interact. energy: -2.190 local terms energy: -328.196206 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -70.945 flat angles C4'-P-C4' energy: -66.746 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -72.759 Dist. restrs. and SS energy: 16.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1466.224934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.224934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.888991 (E_RNA) where: Base-Base interactions energy: -1033.771 where: short stacking energy: -419.832 Base-Backbone interact. energy: -1.578 local terms energy: -432.539588 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -81.548 flat angles C4'-P-C4' energy: -93.389 flat angles P-C4'-P energy: -66.929 tors. eta vs tors. theta energy: -126.404 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1446.505878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.505878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.024196 (E_RNA) where: Base-Base interactions energy: -1021.195 where: short stacking energy: -414.038 Base-Backbone interact. energy: -1.142 local terms energy: -424.687532 where: bonds (distance) C4'-P energy: -68.383 bonds (distance) P-C4' energy: -87.911 flat angles C4'-P-C4' energy: -87.531 flat angles P-C4'-P energy: -66.233 tors. eta vs tors. theta energy: -114.630 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: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1412.502917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.502917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.396243 (E_RNA) where: Base-Base interactions energy: -994.377 where: short stacking energy: -404.611 Base-Backbone interact. energy: -3.113 local terms energy: -420.905987 where: bonds (distance) C4'-P energy: -70.938 bonds (distance) P-C4' energy: -84.491 flat angles C4'-P-C4' energy: -78.066 flat angles P-C4'-P energy: -62.825 tors. eta vs tors. theta energy: -124.586 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: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1356.999213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.999213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.098071 (E_RNA) where: Base-Base interactions energy: -958.110 where: short stacking energy: -399.171 Base-Backbone interact. energy: -2.087 local terms energy: -401.900950 where: bonds (distance) C4'-P energy: -74.305 bonds (distance) P-C4' energy: -70.338 flat angles C4'-P-C4' energy: -83.057 flat angles P-C4'-P energy: -54.500 tors. eta vs tors. theta energy: -119.701 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1332.045670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.045670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.040462 (E_RNA) where: Base-Base interactions energy: -931.419 where: short stacking energy: -396.112 Base-Backbone interact. energy: -2.657 local terms energy: -398.964782 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -67.400 flat angles C4'-P-C4' energy: -92.803 flat angles P-C4'-P energy: -55.604 tors. eta vs tors. theta energy: -118.712 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: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1281.678760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.678760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.921872 (E_RNA) where: Base-Base interactions energy: -885.289 where: short stacking energy: -356.416 Base-Backbone interact. energy: 2.727 local terms energy: -404.360487 where: bonds (distance) C4'-P energy: -69.769 bonds (distance) P-C4' energy: -86.631 flat angles C4'-P-C4' energy: -82.498 flat angles P-C4'-P energy: -55.382 tors. eta vs tors. theta energy: -110.081 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1258.787043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.787043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.338933 (E_RNA) where: Base-Base interactions energy: -919.351 where: short stacking energy: -369.379 Base-Backbone interact. energy: 4.202 local terms energy: -346.190219 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -72.686 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -103.566 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1168.323311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.323311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.290507 (E_RNA) where: Base-Base interactions energy: -816.461 where: short stacking energy: -343.951 Base-Backbone interact. energy: -2.682 local terms energy: -355.147347 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -86.257 flat angles P-C4'-P energy: -53.766 tors. eta vs tors. theta energy: -88.416 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1083.879932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.879932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.674938 (E_RNA) where: Base-Base interactions energy: -784.456 where: short stacking energy: -305.901 Base-Backbone interact. energy: -0.913 local terms energy: -310.305959 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -74.920 flat angles P-C4'-P energy: -53.979 tors. eta vs tors. theta energy: -84.124 Dist. restrs. and SS energy: 11.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1043.219578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.219578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.621606 (E_RNA) where: Base-Base interactions energy: -756.332 where: short stacking energy: -306.728 Base-Backbone interact. energy: 0.060 local terms energy: -302.349534 where: bonds (distance) C4'-P energy: -60.956 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -77.965 Dist. restrs. and SS energy: 15.402 (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: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1476.272891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.272891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.808708 (E_RNA) where: Base-Base interactions energy: -1043.739 where: short stacking energy: -435.624 Base-Backbone interact. energy: 0.024 local terms energy: -433.093338 where: bonds (distance) C4'-P energy: -81.499 bonds (distance) P-C4' energy: -85.533 flat angles C4'-P-C4' energy: -85.867 flat angles P-C4'-P energy: -62.182 tors. eta vs tors. theta energy: -118.012 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1452.094520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.094520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.753683 (E_RNA) where: Base-Base interactions energy: -1021.352 where: short stacking energy: -424.909 Base-Backbone interact. energy: -1.292 local terms energy: -431.110556 where: bonds (distance) C4'-P energy: -72.166 bonds (distance) P-C4' energy: -86.815 flat angles C4'-P-C4' energy: -90.261 flat angles P-C4'-P energy: -62.883 tors. eta vs tors. theta energy: -118.985 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1416.738829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.738829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.735684 (E_RNA) where: Base-Base interactions energy: -1005.544 where: short stacking energy: -424.453 Base-Backbone interact. energy: -0.779 local terms energy: -413.412418 where: bonds (distance) C4'-P energy: -68.310 bonds (distance) P-C4' energy: -73.245 flat angles C4'-P-C4' energy: -80.471 flat angles P-C4'-P energy: -61.374 tors. eta vs tors. theta energy: -130.013 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1357.213409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.213409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.938354 (E_RNA) where: Base-Base interactions energy: -961.643 where: short stacking energy: -390.239 Base-Backbone interact. energy: 0.387 local terms energy: -399.682152 where: bonds (distance) C4'-P energy: -73.916 bonds (distance) P-C4' energy: -63.894 flat angles C4'-P-C4' energy: -88.590 flat angles P-C4'-P energy: -61.692 tors. eta vs tors. theta energy: -111.589 Dist. restrs. and SS energy: 3.725 (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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1361.154339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.154339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.242365 (E_RNA) where: Base-Base interactions energy: -967.089 where: short stacking energy: -395.194 Base-Backbone interact. energy: 1.426 local terms energy: -397.579573 where: bonds (distance) C4'-P energy: -71.061 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -84.836 flat angles P-C4'-P energy: -59.521 tors. eta vs tors. theta energy: -114.488 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: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1304.882075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.882075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.927182 (E_RNA) where: Base-Base interactions energy: -930.776 where: short stacking energy: -363.845 Base-Backbone interact. energy: 0.115 local terms energy: -376.266082 where: bonds (distance) C4'-P energy: -71.976 bonds (distance) P-C4' energy: -80.659 flat angles C4'-P-C4' energy: -80.807 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -100.610 Dist. restrs. and SS energy: 2.045 (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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1223.813409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.813409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.465819 (E_RNA) where: Base-Base interactions energy: -880.952 where: short stacking energy: -379.156 Base-Backbone interact. energy: 0.365 local terms energy: -348.878839 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -77.687 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -106.904 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: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1211.706595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.706595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.378627 (E_RNA) where: Base-Base interactions energy: -852.932 where: short stacking energy: -342.534 Base-Backbone interact. energy: -0.298 local terms energy: -362.147963 where: bonds (distance) C4'-P energy: -69.582 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -70.135 flat angles P-C4'-P energy: -48.957 tors. eta vs tors. theta energy: -106.022 Dist. restrs. and SS energy: 3.672 (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: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1096.521572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.521572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.148585 (E_RNA) where: Base-Base interactions energy: -783.345 where: short stacking energy: -320.513 Base-Backbone interact. energy: -1.274 local terms energy: -318.529345 where: bonds (distance) C4'-P energy: -59.887 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -86.516 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1072.142555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.142555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.796044 (E_RNA) where: Base-Base interactions energy: -777.207 where: short stacking energy: -306.267 Base-Backbone interact. energy: -1.044 local terms energy: -305.545725 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -89.468 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1468.899034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.899034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.482469 (E_RNA) where: Base-Base interactions energy: -1042.262 where: short stacking energy: -415.434 Base-Backbone interact. energy: 0.992 local terms energy: -428.213143 where: bonds (distance) C4'-P energy: -72.322 bonds (distance) P-C4' energy: -74.165 flat angles C4'-P-C4' energy: -92.571 flat angles P-C4'-P energy: -61.133 tors. eta vs tors. theta energy: -128.021 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1434.027358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.027358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.956909 (E_RNA) where: Base-Base interactions energy: -1007.964 where: short stacking energy: -423.758 Base-Backbone interact. energy: 1.774 local terms energy: -429.767306 where: bonds (distance) C4'-P energy: -75.584 bonds (distance) P-C4' energy: -77.919 flat angles C4'-P-C4' energy: -89.046 flat angles P-C4'-P energy: -60.459 tors. eta vs tors. theta energy: -126.760 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1402.397869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.397869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.968626 (E_RNA) where: Base-Base interactions energy: -998.146 where: short stacking energy: -406.500 Base-Backbone interact. energy: -0.409 local terms energy: -406.413351 where: bonds (distance) C4'-P energy: -72.808 bonds (distance) P-C4' energy: -73.964 flat angles C4'-P-C4' energy: -80.909 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -127.891 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1384.815526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.815526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.097088 (E_RNA) where: Base-Base interactions energy: -989.212 where: short stacking energy: -407.173 Base-Backbone interact. energy: -1.975 local terms energy: -397.910056 where: bonds (distance) C4'-P energy: -67.695 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -82.220 flat angles P-C4'-P energy: -59.986 tors. eta vs tors. theta energy: -126.296 Dist. restrs. and SS energy: 4.282 (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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1326.124937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.124937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.436406 (E_RNA) where: Base-Base interactions energy: -935.755 where: short stacking energy: -388.056 Base-Backbone interact. energy: -1.223 local terms energy: -394.458722 where: bonds (distance) C4'-P energy: -71.212 bonds (distance) P-C4' energy: -80.130 flat angles C4'-P-C4' energy: -82.151 flat angles P-C4'-P energy: -53.395 tors. eta vs tors. theta energy: -107.571 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: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1289.204416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.204416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.781769 (E_RNA) where: Base-Base interactions energy: -940.101 where: short stacking energy: -378.280 Base-Backbone interact. energy: 1.301 local terms energy: -355.981574 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -69.989 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -112.411 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1216.128493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.128493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.383782 (E_RNA) where: Base-Base interactions energy: -870.960 where: short stacking energy: -362.304 Base-Backbone interact. energy: 0.335 local terms energy: -351.759672 where: bonds (distance) C4'-P energy: -69.930 bonds (distance) P-C4' energy: -79.863 flat angles C4'-P-C4' energy: -69.122 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -90.027 Dist. restrs. and SS energy: 6.255 (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: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1138.867392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.867392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.779746 (E_RNA) where: Base-Base interactions energy: -814.004 where: short stacking energy: -323.682 Base-Backbone interact. energy: -1.529 local terms energy: -331.246356 where: bonds (distance) C4'-P energy: -68.418 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -70.280 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -86.305 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1167.803118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.803118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.435311 (E_RNA) where: Base-Base interactions energy: -828.165 where: short stacking energy: -328.867 Base-Backbone interact. energy: 1.774 local terms energy: -347.044121 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -73.892 flat angles C4'-P-C4' energy: -77.431 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -91.781 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1069.759390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.759390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.986362 (E_RNA) where: Base-Base interactions energy: -750.130 where: short stacking energy: -299.207 Base-Backbone interact. energy: -0.190 local terms energy: -327.666052 where: bonds (distance) C4'-P energy: -70.429 bonds (distance) P-C4' energy: -63.484 flat angles C4'-P-C4' energy: -70.595 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -81.106 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1471.987199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.987199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.242085 (E_RNA) where: Base-Base interactions energy: -1044.218 where: short stacking energy: -424.615 Base-Backbone interact. energy: -2.153 local terms energy: -427.871832 where: bonds (distance) C4'-P energy: -76.724 bonds (distance) P-C4' energy: -81.580 flat angles C4'-P-C4' energy: -89.140 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -124.282 Dist. restrs. and SS energy: 2.255 (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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1450.802390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.802390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.780024 (E_RNA) where: Base-Base interactions energy: -1031.066 where: short stacking energy: -427.075 Base-Backbone interact. energy: -0.881 local terms energy: -419.833608 where: bonds (distance) C4'-P energy: -71.996 bonds (distance) P-C4' energy: -79.088 flat angles C4'-P-C4' energy: -88.592 flat angles P-C4'-P energy: -60.489 tors. eta vs tors. theta energy: -119.668 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1398.276162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.276162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.663897 (E_RNA) where: Base-Base interactions energy: -993.994 where: short stacking energy: -403.705 Base-Backbone interact. energy: -0.775 local terms energy: -406.895564 where: bonds (distance) C4'-P energy: -62.588 bonds (distance) P-C4' energy: -74.104 flat angles C4'-P-C4' energy: -81.375 flat angles P-C4'-P energy: -69.279 tors. eta vs tors. theta energy: -119.549 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1374.540402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.540402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.287319 (E_RNA) where: Base-Base interactions energy: -976.768 where: short stacking energy: -392.450 Base-Backbone interact. energy: -0.645 local terms energy: -398.874283 where: bonds (distance) C4'-P energy: -71.649 bonds (distance) P-C4' energy: -78.496 flat angles C4'-P-C4' energy: -77.006 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -119.353 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1311.902585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.902585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.139892 (E_RNA) where: Base-Base interactions energy: -945.689 where: short stacking energy: -392.855 Base-Backbone interact. energy: 0.788 local terms energy: -371.239109 where: bonds (distance) C4'-P energy: -63.122 bonds (distance) P-C4' energy: -62.038 flat angles C4'-P-C4' energy: -85.264 flat angles P-C4'-P energy: -56.211 tors. eta vs tors. theta energy: -104.604 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: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1248.898216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.898216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.205869 (E_RNA) where: Base-Base interactions energy: -898.518 where: short stacking energy: -352.258 Base-Backbone interact. energy: 6.230 local terms energy: -360.918364 where: bonds (distance) C4'-P energy: -67.344 bonds (distance) P-C4' energy: -78.134 flat angles C4'-P-C4' energy: -75.421 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -92.810 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: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1198.410946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.410946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.366158 (E_RNA) where: Base-Base interactions energy: -865.870 where: short stacking energy: -357.369 Base-Backbone interact. energy: 0.110 local terms energy: -344.606163 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -78.241 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -93.850 Dist. restrs. and SS energy: 11.955 (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: 390 Temperature: 1.250000 Total energy: -1195.131463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.131463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.556589 (E_RNA) where: Base-Base interactions energy: -859.854 where: short stacking energy: -342.558 Base-Backbone interact. energy: 6.026 local terms energy: -345.727750 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -72.775 flat angles C4'-P-C4' energy: -83.500 flat angles P-C4'-P energy: -52.722 tors. eta vs tors. theta energy: -84.951 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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1175.936207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.936207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.440494 (E_RNA) where: Base-Base interactions energy: -833.946 where: short stacking energy: -330.965 Base-Backbone interact. energy: -1.680 local terms energy: -343.813933 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -64.160 flat angles C4'-P-C4' energy: -71.263 flat angles P-C4'-P energy: -52.621 tors. eta vs tors. theta energy: -100.446 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1021.962035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.962035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.448936 (E_RNA) where: Base-Base interactions energy: -737.188 where: short stacking energy: -278.015 Base-Backbone interact. energy: -2.044 local terms energy: -297.217044 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -67.197 flat angles C4'-P-C4' energy: -74.579 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 14.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1458.262433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.262433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.326220 (E_RNA) where: Base-Base interactions energy: -1022.787 where: short stacking energy: -423.495 Base-Backbone interact. energy: 0.286 local terms energy: -438.824868 where: bonds (distance) C4'-P energy: -81.788 bonds (distance) P-C4' energy: -73.066 flat angles C4'-P-C4' energy: -92.880 flat angles P-C4'-P energy: -70.429 tors. eta vs tors. theta energy: -120.663 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1445.405590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.405590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.392331 (E_RNA) where: Base-Base interactions energy: -1025.061 where: short stacking energy: -413.906 Base-Backbone interact. energy: -1.979 local terms energy: -419.352634 where: bonds (distance) C4'-P energy: -73.291 bonds (distance) P-C4' energy: -71.961 flat angles C4'-P-C4' energy: -92.047 flat angles P-C4'-P energy: -62.776 tors. eta vs tors. theta energy: -119.278 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: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1389.824741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.824741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.638513 (E_RNA) where: Base-Base interactions energy: -984.013 where: short stacking energy: -391.731 Base-Backbone interact. energy: -2.297 local terms energy: -407.328878 where: bonds (distance) C4'-P energy: -74.613 bonds (distance) P-C4' energy: -74.573 flat angles C4'-P-C4' energy: -84.431 flat angles P-C4'-P energy: -59.194 tors. eta vs tors. theta energy: -114.519 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: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1353.386655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.386655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.831256 (E_RNA) where: Base-Base interactions energy: -957.539 where: short stacking energy: -398.870 Base-Backbone interact. energy: -1.550 local terms energy: -395.742803 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -74.421 flat angles C4'-P-C4' energy: -83.821 flat angles P-C4'-P energy: -55.174 tors. eta vs tors. theta energy: -121.279 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: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1309.910973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.910973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.056189 (E_RNA) where: Base-Base interactions energy: -944.633 where: short stacking energy: -367.616 Base-Backbone interact. energy: 1.246 local terms energy: -372.668890 where: bonds (distance) C4'-P energy: -59.024 bonds (distance) P-C4' energy: -85.340 flat angles C4'-P-C4' energy: -78.242 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -97.060 Dist. restrs. and SS energy: 6.145 (S_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: -1273.953464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.953464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.130400 (E_RNA) where: Base-Base interactions energy: -907.560 where: short stacking energy: -364.010 Base-Backbone interact. energy: -0.211 local terms energy: -371.359080 where: bonds (distance) C4'-P energy: -68.698 bonds (distance) P-C4' energy: -66.283 flat angles C4'-P-C4' energy: -79.239 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -111.234 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1223.018545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.018545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.665955 (E_RNA) where: Base-Base interactions energy: -882.733 where: short stacking energy: -334.573 Base-Backbone interact. energy: 2.597 local terms energy: -348.530590 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -62.049 flat angles C4'-P-C4' energy: -80.078 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -96.335 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1205.105271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.105271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.692767 (E_RNA) where: Base-Base interactions energy: -877.993 where: short stacking energy: -353.722 Base-Backbone interact. energy: 3.615 local terms energy: -336.314903 where: bonds (distance) C4'-P energy: -66.196 bonds (distance) P-C4' energy: -67.312 flat angles C4'-P-C4' energy: -74.320 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -95.641 Dist. restrs. and SS energy: 5.587 (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: 391 Temperature: 1.300000 Total energy: -1155.629520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.629520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.438747 (E_RNA) where: Base-Base interactions energy: -823.295 where: short stacking energy: -322.109 Base-Backbone interact. energy: -0.863 local terms energy: -337.281304 where: bonds (distance) C4'-P energy: -68.731 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -73.256 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -86.745 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1099.304407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.304407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.600419 (E_RNA) where: Base-Base interactions energy: -803.668 where: short stacking energy: -325.746 Base-Backbone interact. energy: -1.593 local terms energy: -301.339512 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -72.399 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -84.319 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1453.641808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.641808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.492999 (E_RNA) where: Base-Base interactions energy: -1011.438 where: short stacking energy: -406.654 Base-Backbone interact. energy: -0.721 local terms energy: -443.334153 where: bonds (distance) C4'-P energy: -79.830 bonds (distance) P-C4' energy: -85.635 flat angles C4'-P-C4' energy: -89.949 flat angles P-C4'-P energy: -69.062 tors. eta vs tors. theta energy: -118.858 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: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1428.583667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.583667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.409401 (E_RNA) where: Base-Base interactions energy: -1011.880 where: short stacking energy: -419.482 Base-Backbone interact. energy: 1.677 local terms energy: -419.205587 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -84.706 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -55.281 tors. eta vs tors. theta energy: -124.292 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1387.630770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.630770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.374015 (E_RNA) where: Base-Base interactions energy: -983.570 where: short stacking energy: -411.814 Base-Backbone interact. energy: -0.820 local terms energy: -406.983884 where: bonds (distance) C4'-P energy: -67.799 bonds (distance) P-C4' energy: -79.189 flat angles C4'-P-C4' energy: -84.742 flat angles P-C4'-P energy: -56.495 tors. eta vs tors. theta energy: -118.760 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: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1398.073616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.073616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.698781 (E_RNA) where: Base-Base interactions energy: -988.841 where: short stacking energy: -410.913 Base-Backbone interact. energy: -2.373 local terms energy: -408.484788 where: bonds (distance) C4'-P energy: -75.064 bonds (distance) P-C4' energy: -69.630 flat angles C4'-P-C4' energy: -88.351 flat angles P-C4'-P energy: -54.784 tors. eta vs tors. theta energy: -120.656 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1323.801160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.801160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.764117 (E_RNA) where: Base-Base interactions energy: -958.297 where: short stacking energy: -367.017 Base-Backbone interact. energy: -0.701 local terms energy: -370.766301 where: bonds (distance) C4'-P energy: -65.736 bonds (distance) P-C4' energy: -81.963 flat angles C4'-P-C4' energy: -78.434 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -99.676 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1235.967822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.967822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.639621 (E_RNA) where: Base-Base interactions energy: -869.235 where: short stacking energy: -349.842 Base-Backbone interact. energy: -0.960 local terms energy: -371.444249 where: bonds (distance) C4'-P energy: -66.648 bonds (distance) P-C4' energy: -76.047 flat angles C4'-P-C4' energy: -81.669 flat angles P-C4'-P energy: -52.206 tors. eta vs tors. theta energy: -94.875 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1212.093903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.093903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.183017 (E_RNA) where: Base-Base interactions energy: -868.508 where: short stacking energy: -343.200 Base-Backbone interact. energy: 0.257 local terms energy: -348.932112 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -76.104 flat angles P-C4'-P energy: -61.298 tors. eta vs tors. theta energy: -102.947 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1190.412271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.412271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.138042 (E_RNA) where: Base-Base interactions energy: -841.731 where: short stacking energy: -348.417 Base-Backbone interact. energy: -3.024 local terms energy: -353.383004 where: bonds (distance) C4'-P energy: -62.363 bonds (distance) P-C4' energy: -64.262 flat angles C4'-P-C4' energy: -70.254 flat angles P-C4'-P energy: -51.198 tors. eta vs tors. theta energy: -105.307 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1138.509292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.509292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.509760 (E_RNA) where: Base-Base interactions energy: -814.658 where: short stacking energy: -342.369 Base-Backbone interact. energy: 1.398 local terms energy: -333.250115 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -71.994 flat angles C4'-P-C4' energy: -69.628 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -96.645 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1120.781218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.781218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.651468 (E_RNA) where: Base-Base interactions energy: -802.816 where: short stacking energy: -343.145 Base-Backbone interact. energy: -1.244 local terms energy: -326.591596 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -76.792 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -97.193 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1453.428262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.428262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.319174 (E_RNA) where: Base-Base interactions energy: -1024.317 where: short stacking energy: -406.831 Base-Backbone interact. energy: -0.479 local terms energy: -430.523271 where: bonds (distance) C4'-P energy: -82.167 bonds (distance) P-C4' energy: -81.352 flat angles C4'-P-C4' energy: -89.125 flat angles P-C4'-P energy: -60.365 tors. eta vs tors. theta energy: -117.514 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1436.956485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.956485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.755694 (E_RNA) where: Base-Base interactions energy: -1002.220 where: short stacking energy: -410.385 Base-Backbone interact. energy: -1.973 local terms energy: -433.562647 where: bonds (distance) C4'-P energy: -85.773 bonds (distance) P-C4' energy: -72.717 flat angles C4'-P-C4' energy: -89.922 flat angles P-C4'-P energy: -58.299 tors. eta vs tors. theta energy: -126.852 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1390.334757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.334757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.282526 (E_RNA) where: Base-Base interactions energy: -983.399 where: short stacking energy: -399.098 Base-Backbone interact. energy: -1.760 local terms energy: -408.123593 where: bonds (distance) C4'-P energy: -80.538 bonds (distance) P-C4' energy: -64.281 flat angles C4'-P-C4' energy: -89.221 flat angles P-C4'-P energy: -57.596 tors. eta vs tors. theta energy: -116.487 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: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1403.297724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.297724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.916194 (E_RNA) where: Base-Base interactions energy: -1004.814 where: short stacking energy: -400.852 Base-Backbone interact. energy: 6.207 local terms energy: -405.308545 where: bonds (distance) C4'-P energy: -67.437 bonds (distance) P-C4' energy: -77.204 flat angles C4'-P-C4' energy: -91.568 flat angles P-C4'-P energy: -52.006 tors. eta vs tors. theta energy: -117.094 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1309.399556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.399556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.921880 (E_RNA) where: Base-Base interactions energy: -935.034 where: short stacking energy: -361.493 Base-Backbone interact. energy: -2.338 local terms energy: -374.550003 where: bonds (distance) C4'-P energy: -75.378 bonds (distance) P-C4' energy: -67.385 flat angles C4'-P-C4' energy: -79.641 flat angles P-C4'-P energy: -53.764 tors. eta vs tors. theta energy: -98.382 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: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1278.282977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.282977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.877538 (E_RNA) where: Base-Base interactions energy: -904.262 where: short stacking energy: -359.901 Base-Backbone interact. energy: -1.788 local terms energy: -374.827105 where: bonds (distance) C4'-P energy: -68.913 bonds (distance) P-C4' energy: -68.777 flat angles C4'-P-C4' energy: -80.661 flat angles P-C4'-P energy: -54.246 tors. eta vs tors. theta energy: -102.231 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1220.008005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.008005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.161900 (E_RNA) where: Base-Base interactions energy: -864.074 where: short stacking energy: -346.874 Base-Backbone interact. energy: -0.977 local terms energy: -357.111195 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -67.182 flat angles C4'-P-C4' energy: -80.078 flat angles P-C4'-P energy: -50.710 tors. eta vs tors. theta energy: -97.307 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1201.136398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.136398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.964380 (E_RNA) where: Base-Base interactions energy: -853.551 where: short stacking energy: -342.442 Base-Backbone interact. energy: 4.607 local terms energy: -361.020012 where: bonds (distance) C4'-P energy: -74.876 bonds (distance) P-C4' energy: -68.156 flat angles C4'-P-C4' energy: -79.287 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -92.977 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1129.747310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.747310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.481723 (E_RNA) where: Base-Base interactions energy: -822.278 where: short stacking energy: -332.253 Base-Backbone interact. energy: -0.693 local terms energy: -314.510408 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -95.049 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1157.527309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.527309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.427930 (E_RNA) where: Base-Base interactions energy: -842.557 where: short stacking energy: -333.974 Base-Backbone interact. energy: 5.128 local terms energy: -328.999485 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -95.636 Dist. restrs. and SS energy: 8.901 (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: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1464.953133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.953133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.449402 (E_RNA) where: Base-Base interactions energy: -1034.536 where: short stacking energy: -410.868 Base-Backbone interact. energy: -3.690 local terms energy: -428.223346 where: bonds (distance) C4'-P energy: -73.509 bonds (distance) P-C4' energy: -80.072 flat angles C4'-P-C4' energy: -94.196 flat angles P-C4'-P energy: -62.519 tors. eta vs tors. theta energy: -117.928 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: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1425.150647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.150647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.348854 (E_RNA) where: Base-Base interactions energy: -1003.496 where: short stacking energy: -418.703 Base-Backbone interact. energy: -2.968 local terms energy: -419.885014 where: bonds (distance) C4'-P energy: -77.408 bonds (distance) P-C4' energy: -74.677 flat angles C4'-P-C4' energy: -89.632 flat angles P-C4'-P energy: -56.762 tors. eta vs tors. theta energy: -121.406 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1427.557105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.557105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.637028 (E_RNA) where: Base-Base interactions energy: -1010.141 where: short stacking energy: -425.138 Base-Backbone interact. energy: 2.600 local terms energy: -421.095448 where: bonds (distance) C4'-P energy: -83.150 bonds (distance) P-C4' energy: -69.142 flat angles C4'-P-C4' energy: -81.651 flat angles P-C4'-P energy: -62.393 tors. eta vs tors. theta energy: -124.759 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1366.078256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.078256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.205000 (E_RNA) where: Base-Base interactions energy: -959.757 where: short stacking energy: -381.450 Base-Backbone interact. energy: 5.165 local terms energy: -413.612904 where: bonds (distance) C4'-P energy: -69.168 bonds (distance) P-C4' energy: -76.984 flat angles C4'-P-C4' energy: -93.912 flat angles P-C4'-P energy: -59.844 tors. eta vs tors. theta energy: -113.706 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1309.655639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.655639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.228660 (E_RNA) where: Base-Base interactions energy: -929.824 where: short stacking energy: -371.421 Base-Backbone interact. energy: 0.348 local terms energy: -383.752970 where: bonds (distance) C4'-P energy: -67.698 bonds (distance) P-C4' energy: -67.397 flat angles C4'-P-C4' energy: -79.764 flat angles P-C4'-P energy: -60.113 tors. eta vs tors. theta energy: -108.780 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1270.578060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.578060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.901981 (E_RNA) where: Base-Base interactions energy: -910.055 where: short stacking energy: -368.866 Base-Backbone interact. energy: 0.437 local terms energy: -366.283472 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -77.821 flat angles P-C4'-P energy: -51.489 tors. eta vs tors. theta energy: -107.869 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1242.927099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.927099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.107643 (E_RNA) where: Base-Base interactions energy: -906.806 where: short stacking energy: -364.267 Base-Backbone interact. energy: -1.004 local terms energy: -344.298092 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -77.428 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -101.806 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1183.023340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.023340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.701000 (E_RNA) where: Base-Base interactions energy: -858.297 where: short stacking energy: -322.550 Base-Backbone interact. energy: 0.721 local terms energy: -328.125088 where: bonds (distance) C4'-P energy: -68.969 bonds (distance) P-C4' energy: -76.132 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -90.005 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1150.400218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.400218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.510843 (E_RNA) where: Base-Base interactions energy: -829.133 where: short stacking energy: -323.950 Base-Backbone interact. energy: -0.343 local terms energy: -327.034860 where: bonds (distance) C4'-P energy: -65.050 bonds (distance) P-C4' energy: -61.666 flat angles C4'-P-C4' energy: -65.235 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -96.914 Dist. restrs. and SS energy: 6.111 (S_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: 394 Temperature: 1.350000 Total energy: -1100.766291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.766291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.319714 (E_RNA) where: Base-Base interactions energy: -774.659 where: short stacking energy: -323.307 Base-Backbone interact. energy: -1.352 local terms energy: -332.309104 where: bonds (distance) C4'-P energy: -59.968 bonds (distance) P-C4' energy: -67.822 flat angles C4'-P-C4' energy: -69.189 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -87.548 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1479.408037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.408037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.058984 (E_RNA) where: Base-Base interactions energy: -1050.008 where: short stacking energy: -432.608 Base-Backbone interact. energy: -2.012 local terms energy: -430.039398 where: bonds (distance) C4'-P energy: -68.906 bonds (distance) P-C4' energy: -89.407 flat angles C4'-P-C4' energy: -93.486 flat angles P-C4'-P energy: -55.873 tors. eta vs tors. theta energy: -122.367 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1427.093833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.093833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.794549 (E_RNA) where: Base-Base interactions energy: -1003.890 where: short stacking energy: -410.779 Base-Backbone interact. energy: -1.871 local terms energy: -422.033283 where: bonds (distance) C4'-P energy: -71.314 bonds (distance) P-C4' energy: -80.241 flat angles C4'-P-C4' energy: -84.657 flat angles P-C4'-P energy: -66.112 tors. eta vs tors. theta energy: -119.709 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: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1410.443607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.443607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.010307 (E_RNA) where: Base-Base interactions energy: -1028.731 where: short stacking energy: -405.564 Base-Backbone interact. energy: -1.691 local terms energy: -380.588626 where: bonds (distance) C4'-P energy: -66.217 bonds (distance) P-C4' energy: -69.739 flat angles C4'-P-C4' energy: -88.200 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -112.181 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: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1354.483312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.483312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.082393 (E_RNA) where: Base-Base interactions energy: -970.578 where: short stacking energy: -398.212 Base-Backbone interact. energy: 2.841 local terms energy: -391.344780 where: bonds (distance) C4'-P energy: -69.714 bonds (distance) P-C4' energy: -70.500 flat angles C4'-P-C4' energy: -86.294 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -111.360 Dist. restrs. and SS energy: 4.599 (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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1297.949910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.949910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.700888 (E_RNA) where: Base-Base interactions energy: -927.883 where: short stacking energy: -392.295 Base-Backbone interact. energy: 2.315 local terms energy: -376.132552 where: bonds (distance) C4'-P energy: -65.016 bonds (distance) P-C4' energy: -78.282 flat angles C4'-P-C4' energy: -76.229 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -112.171 Dist. restrs. and SS energy: 3.751 (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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1262.773087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.773087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.479744 (E_RNA) where: Base-Base interactions energy: -885.535 where: short stacking energy: -367.123 Base-Backbone interact. energy: -2.241 local terms energy: -381.704340 where: bonds (distance) C4'-P energy: -71.479 bonds (distance) P-C4' energy: -60.752 flat angles C4'-P-C4' energy: -85.059 flat angles P-C4'-P energy: -57.865 tors. eta vs tors. theta energy: -106.549 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1241.451455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.451455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.058708 (E_RNA) where: Base-Base interactions energy: -893.882 where: short stacking energy: -355.887 Base-Backbone interact. energy: 1.617 local terms energy: -353.794046 where: bonds (distance) C4'-P energy: -74.718 bonds (distance) P-C4' energy: -67.775 flat angles C4'-P-C4' energy: -70.161 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -94.768 Dist. restrs. and SS energy: 4.607 (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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1182.937858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.937858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.424964 (E_RNA) where: Base-Base interactions energy: -841.697 where: short stacking energy: -345.701 Base-Backbone interact. energy: 1.960 local terms energy: -353.688009 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -71.671 flat angles C4'-P-C4' energy: -74.677 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -99.284 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1101.542289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.542289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.573576 (E_RNA) where: Base-Base interactions energy: -783.645 where: short stacking energy: -312.619 Base-Backbone interact. energy: -2.344 local terms energy: -321.584957 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -46.633 tors. eta vs tors. theta energy: -84.644 Dist. restrs. and SS energy: 6.031 (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: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1035.632969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.632969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.833523 (E_RNA) where: Base-Base interactions energy: -755.504 where: short stacking energy: -294.762 Base-Backbone interact. energy: 1.560 local terms energy: -288.889498 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -76.668 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1461.836383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.836383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.864146 (E_RNA) where: Base-Base interactions energy: -1034.952 where: short stacking energy: -420.235 Base-Backbone interact. energy: -1.688 local terms energy: -428.224018 where: bonds (distance) C4'-P energy: -82.248 bonds (distance) P-C4' energy: -79.663 flat angles C4'-P-C4' energy: -79.972 flat angles P-C4'-P energy: -65.322 tors. eta vs tors. theta energy: -121.020 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: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1440.827608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.827608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.425322 (E_RNA) where: Base-Base interactions energy: -1019.918 where: short stacking energy: -417.981 Base-Backbone interact. energy: -1.662 local terms energy: -419.845223 where: bonds (distance) C4'-P energy: -73.400 bonds (distance) P-C4' energy: -79.161 flat angles C4'-P-C4' energy: -84.787 flat angles P-C4'-P energy: -57.633 tors. eta vs tors. theta energy: -124.864 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: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1390.549920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.549920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.052598 (E_RNA) where: Base-Base interactions energy: -982.396 where: short stacking energy: -408.431 Base-Backbone interact. energy: 0.803 local terms energy: -409.459703 where: bonds (distance) C4'-P energy: -79.807 bonds (distance) P-C4' energy: -68.742 flat angles C4'-P-C4' energy: -82.052 flat angles P-C4'-P energy: -55.666 tors. eta vs tors. theta energy: -123.194 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1343.854517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.854517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.696511 (E_RNA) where: Base-Base interactions energy: -922.124 where: short stacking energy: -386.945 Base-Backbone interact. energy: -0.512 local terms energy: -424.060544 where: bonds (distance) C4'-P energy: -83.000 bonds (distance) P-C4' energy: -85.007 flat angles C4'-P-C4' energy: -86.563 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -115.101 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1295.721293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.721293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.270836 (E_RNA) where: Base-Base interactions energy: -917.924 where: short stacking energy: -364.760 Base-Backbone interact. energy: 3.072 local terms energy: -384.418928 where: bonds (distance) C4'-P energy: -74.379 bonds (distance) P-C4' energy: -61.400 flat angles C4'-P-C4' energy: -84.795 flat angles P-C4'-P energy: -57.976 tors. eta vs tors. theta energy: -105.869 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1264.040851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.040851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.880307 (E_RNA) where: Base-Base interactions energy: -926.832 where: short stacking energy: -387.273 Base-Backbone interact. energy: 13.263 local terms energy: -360.311736 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -51.902 tors. eta vs tors. theta energy: -108.680 Dist. restrs. and SS energy: 9.839 (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: 396 Temperature: 1.200000 Total energy: -1267.255847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.255847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.949239 (E_RNA) where: Base-Base interactions energy: -910.759 where: short stacking energy: -379.774 Base-Backbone interact. energy: 0.351 local terms energy: -368.542009 where: bonds (distance) C4'-P energy: -72.908 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -86.093 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -104.841 Dist. restrs. and SS energy: 11.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1188.757871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.757871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.946880 (E_RNA) where: Base-Base interactions energy: -854.400 where: short stacking energy: -340.072 Base-Backbone interact. energy: -1.490 local terms energy: -337.057155 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -79.549 flat angles P-C4'-P energy: -46.921 tors. eta vs tors. theta energy: -93.255 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1098.941062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.941062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.650316 (E_RNA) where: Base-Base interactions energy: -787.410 where: short stacking energy: -303.438 Base-Backbone interact. energy: -1.934 local terms energy: -319.306650 where: bonds (distance) C4'-P energy: -67.944 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -81.448 Dist. restrs. and SS energy: 9.709 (S_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: -1044.488760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.488760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.314740 (E_RNA) where: Base-Base interactions energy: -712.076 where: short stacking energy: -278.655 Base-Backbone interact. energy: -0.408 local terms energy: -339.830644 where: bonds (distance) C4'-P energy: -63.486 bonds (distance) P-C4' energy: -73.194 flat angles C4'-P-C4' energy: -79.594 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -83.289 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: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1463.197710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.197710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.017472 (E_RNA) where: Base-Base interactions energy: -1031.294 where: short stacking energy: -386.616 Base-Backbone interact. energy: 2.042 local terms energy: -436.765209 where: bonds (distance) C4'-P energy: -82.667 bonds (distance) P-C4' energy: -84.109 flat angles C4'-P-C4' energy: -88.898 flat angles P-C4'-P energy: -63.224 tors. eta vs tors. theta energy: -117.866 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1447.313859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.313859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.785289 (E_RNA) where: Base-Base interactions energy: -1030.180 where: short stacking energy: -431.129 Base-Backbone interact. energy: 2.992 local terms energy: -420.597133 where: bonds (distance) C4'-P energy: -72.620 bonds (distance) P-C4' energy: -73.213 flat angles C4'-P-C4' energy: -91.039 flat angles P-C4'-P energy: -61.077 tors. eta vs tors. theta energy: -122.647 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1433.508888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.508888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.226192 (E_RNA) where: Base-Base interactions energy: -1000.310 where: short stacking energy: -414.768 Base-Backbone interact. energy: 5.518 local terms energy: -439.434712 where: bonds (distance) C4'-P energy: -88.130 bonds (distance) P-C4' energy: -77.538 flat angles C4'-P-C4' energy: -82.232 flat angles P-C4'-P energy: -64.349 tors. eta vs tors. theta energy: -127.186 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1338.905043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.905043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.744876 (E_RNA) where: Base-Base interactions energy: -950.344 where: short stacking energy: -384.938 Base-Backbone interact. energy: 1.843 local terms energy: -392.244221 where: bonds (distance) C4'-P energy: -67.727 bonds (distance) P-C4' energy: -79.656 flat angles C4'-P-C4' energy: -78.305 flat angles P-C4'-P energy: -52.867 tors. eta vs tors. theta energy: -113.689 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1313.792537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.792537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.591022 (E_RNA) where: Base-Base interactions energy: -930.330 where: short stacking energy: -387.529 Base-Backbone interact. energy: -0.535 local terms energy: -387.726668 where: bonds (distance) C4'-P energy: -71.416 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -85.503 flat angles P-C4'-P energy: -56.962 tors. eta vs tors. theta energy: -109.285 Dist. restrs. and SS energy: 4.798 (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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1269.890103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.890103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.741847 (E_RNA) where: Base-Base interactions energy: -905.357 where: short stacking energy: -372.478 Base-Backbone interact. energy: 0.224 local terms energy: -371.608880 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -83.015 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -113.103 Dist. restrs. and SS energy: 6.852 (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: 397 Temperature: 1.200000 Total energy: -1243.471605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.471605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.935077 (E_RNA) where: Base-Base interactions energy: -902.572 where: short stacking energy: -363.483 Base-Backbone interact. energy: -1.330 local terms energy: -344.033771 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -66.884 flat angles C4'-P-C4' energy: -82.516 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -97.636 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1177.033063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.033063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.279827 (E_RNA) where: Base-Base interactions energy: -838.044 where: short stacking energy: -343.993 Base-Backbone interact. energy: 0.448 local terms energy: -343.683585 where: bonds (distance) C4'-P energy: -67.396 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -76.159 flat angles P-C4'-P energy: -55.829 tors. eta vs tors. theta energy: -93.415 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1054.252692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.252692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.526334 (E_RNA) where: Base-Base interactions energy: -760.006 where: short stacking energy: -294.008 Base-Backbone interact. energy: -0.316 local terms energy: -304.204240 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -65.454 flat angles C4'-P-C4' energy: -66.843 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -79.095 Dist. restrs. and SS energy: 10.274 (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: 397 Temperature: 1.350000 Total energy: -1046.996086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.996086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.689582 (E_RNA) where: Base-Base interactions energy: -727.221 where: short stacking energy: -279.401 Base-Backbone interact. energy: -2.410 local terms energy: -331.057889 where: bonds (distance) C4'-P energy: -68.609 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -79.392 Dist. restrs. and SS energy: 13.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1455.498620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.498620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.873676 (E_RNA) where: Base-Base interactions energy: -1017.318 where: short stacking energy: -406.457 Base-Backbone interact. energy: -3.282 local terms energy: -437.273707 where: bonds (distance) C4'-P energy: -71.219 bonds (distance) P-C4' energy: -89.515 flat angles C4'-P-C4' energy: -93.072 flat angles P-C4'-P energy: -61.615 tors. eta vs tors. theta energy: -121.852 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1435.451983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.451983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.216239 (E_RNA) where: Base-Base interactions energy: -1000.477 where: short stacking energy: -403.641 Base-Backbone interact. energy: -1.419 local terms energy: -434.319460 where: bonds (distance) C4'-P energy: -77.820 bonds (distance) P-C4' energy: -81.285 flat angles C4'-P-C4' energy: -89.933 flat angles P-C4'-P energy: -61.218 tors. eta vs tors. theta energy: -124.063 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1429.729299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.729299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.500525 (E_RNA) where: Base-Base interactions energy: -1026.561 where: short stacking energy: -417.856 Base-Backbone interact. energy: 6.260 local terms energy: -410.199832 where: bonds (distance) C4'-P energy: -80.938 bonds (distance) P-C4' energy: -64.822 flat angles C4'-P-C4' energy: -86.108 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -119.111 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1368.359314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.359314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.888922 (E_RNA) where: Base-Base interactions energy: -972.697 where: short stacking energy: -396.480 Base-Backbone interact. energy: -1.358 local terms energy: -399.834682 where: bonds (distance) C4'-P energy: -69.557 bonds (distance) P-C4' energy: -82.709 flat angles C4'-P-C4' energy: -73.230 flat angles P-C4'-P energy: -52.085 tors. eta vs tors. theta energy: -122.253 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: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1259.381941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.381941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.697615 (E_RNA) where: Base-Base interactions energy: -905.744 where: short stacking energy: -372.737 Base-Backbone interact. energy: 2.426 local terms energy: -361.379627 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -87.581 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -104.951 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1273.614837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.614837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.016206 (E_RNA) where: Base-Base interactions energy: -892.074 where: short stacking energy: -359.999 Base-Backbone interact. energy: -4.013 local terms energy: -381.929412 where: bonds (distance) C4'-P energy: -67.365 bonds (distance) P-C4' energy: -74.980 flat angles C4'-P-C4' energy: -79.214 flat angles P-C4'-P energy: -53.685 tors. eta vs tors. theta energy: -106.685 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: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1238.958948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.958948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.433507 (E_RNA) where: Base-Base interactions energy: -892.066 where: short stacking energy: -371.413 Base-Backbone interact. energy: -0.247 local terms energy: -352.120255 where: bonds (distance) C4'-P energy: -67.382 bonds (distance) P-C4' energy: -64.297 flat angles C4'-P-C4' energy: -64.331 flat angles P-C4'-P energy: -52.335 tors. eta vs tors. theta energy: -103.776 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1179.517556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.517556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.515742 (E_RNA) where: Base-Base interactions energy: -846.920 where: short stacking energy: -317.898 Base-Backbone interact. energy: -0.872 local terms energy: -335.723568 where: bonds (distance) C4'-P energy: -64.885 bonds (distance) P-C4' energy: -74.285 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -88.327 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1138.724890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.724890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.792180 (E_RNA) where: Base-Base interactions energy: -799.856 where: short stacking energy: -315.991 Base-Backbone interact. energy: -1.691 local terms energy: -348.245776 where: bonds (distance) C4'-P energy: -69.985 bonds (distance) P-C4' energy: -71.230 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -94.060 Dist. restrs. and SS energy: 11.067 (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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1064.521974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.521974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.096921 (E_RNA) where: Base-Base interactions energy: -764.111 where: short stacking energy: -304.115 Base-Backbone interact. energy: -2.005 local terms energy: -310.980240 where: bonds (distance) C4'-P energy: -60.974 bonds (distance) P-C4' energy: -64.492 flat angles C4'-P-C4' energy: -75.026 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -74.953 Dist. restrs. and SS energy: 12.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1458.757636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.757636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.896947 (E_RNA) where: Base-Base interactions energy: -1024.856 where: short stacking energy: -415.853 Base-Backbone interact. energy: -2.198 local terms energy: -434.842522 where: bonds (distance) C4'-P energy: -73.858 bonds (distance) P-C4' energy: -84.958 flat angles C4'-P-C4' energy: -93.292 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -125.163 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1451.045274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.045274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.541331 (E_RNA) where: Base-Base interactions energy: -1025.358 where: short stacking energy: -424.488 Base-Backbone interact. energy: 3.424 local terms energy: -429.607249 where: bonds (distance) C4'-P energy: -75.911 bonds (distance) P-C4' energy: -74.602 flat angles C4'-P-C4' energy: -91.616 flat angles P-C4'-P energy: -66.221 tors. eta vs tors. theta energy: -121.258 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1409.343342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.343342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.000928 (E_RNA) where: Base-Base interactions energy: -1000.479 where: short stacking energy: -413.930 Base-Backbone interact. energy: -2.325 local terms energy: -409.196578 where: bonds (distance) C4'-P energy: -71.710 bonds (distance) P-C4' energy: -75.662 flat angles C4'-P-C4' energy: -85.968 flat angles P-C4'-P energy: -56.431 tors. eta vs tors. theta energy: -119.425 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1369.953062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.953062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.873961 (E_RNA) where: Base-Base interactions energy: -975.640 where: short stacking energy: -407.018 Base-Backbone interact. energy: -4.046 local terms energy: -395.187024 where: bonds (distance) C4'-P energy: -65.489 bonds (distance) P-C4' energy: -74.644 flat angles C4'-P-C4' energy: -89.400 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -117.191 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1297.830947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.830947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.333377 (E_RNA) where: Base-Base interactions energy: -929.527 where: short stacking energy: -398.942 Base-Backbone interact. energy: 1.909 local terms energy: -372.714886 where: bonds (distance) C4'-P energy: -71.611 bonds (distance) P-C4' energy: -71.916 flat angles C4'-P-C4' energy: -79.101 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -108.490 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1269.536122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.536122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.727652 (E_RNA) where: Base-Base interactions energy: -906.850 where: short stacking energy: -363.692 Base-Backbone interact. energy: 2.585 local terms energy: -368.462098 where: bonds (distance) C4'-P energy: -65.976 bonds (distance) P-C4' energy: -68.582 flat angles C4'-P-C4' energy: -83.120 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -98.000 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1248.195440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.195440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.300017 (E_RNA) where: Base-Base interactions energy: -909.624 where: short stacking energy: -367.896 Base-Backbone interact. energy: -1.719 local terms energy: -343.956389 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -76.855 flat angles P-C4'-P energy: -48.458 tors. eta vs tors. theta energy: -108.409 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1197.297709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.297709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.628443 (E_RNA) where: Base-Base interactions energy: -874.574 where: short stacking energy: -339.866 Base-Backbone interact. energy: 1.339 local terms energy: -330.393856 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -96.372 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1088.198238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.198238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.531457 (E_RNA) where: Base-Base interactions energy: -795.660 where: short stacking energy: -314.390 Base-Backbone interact. energy: -2.243 local terms energy: -298.628140 where: bonds (distance) C4'-P energy: -57.946 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -62.843 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -84.329 Dist. restrs. and SS energy: 8.333 (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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1079.022219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.022219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.864859 (E_RNA) where: Base-Base interactions energy: -772.438 where: short stacking energy: -311.840 Base-Backbone interact. energy: 4.297 local terms energy: -320.723973 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -70.785 flat angles P-C4'-P energy: -51.607 tors. eta vs tors. theta energy: -85.358 Dist. restrs. and SS energy: 9.843 (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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1475.801719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.801719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.968789 (E_RNA) where: Base-Base interactions energy: -1030.924 where: short stacking energy: -430.533 Base-Backbone interact. energy: 3.823 local terms energy: -449.867156 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -89.692 flat angles C4'-P-C4' energy: -90.106 flat angles P-C4'-P energy: -64.703 tors. eta vs tors. theta energy: -127.831 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1423.456797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.456797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.339478 (E_RNA) where: Base-Base interactions energy: -1013.180 where: short stacking energy: -404.838 Base-Backbone interact. energy: -3.492 local terms energy: -409.667853 where: bonds (distance) C4'-P energy: -76.836 bonds (distance) P-C4' energy: -71.936 flat angles C4'-P-C4' energy: -86.181 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -115.860 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1419.480721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.480721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.266398 (E_RNA) where: Base-Base interactions energy: -1005.027 where: short stacking energy: -396.915 Base-Backbone interact. energy: -1.693 local terms energy: -414.545545 where: bonds (distance) C4'-P energy: -66.279 bonds (distance) P-C4' energy: -82.240 flat angles C4'-P-C4' energy: -79.889 flat angles P-C4'-P energy: -66.371 tors. eta vs tors. theta energy: -119.767 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1393.871846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.871846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.436590 (E_RNA) where: Base-Base interactions energy: -995.176 where: short stacking energy: -396.375 Base-Backbone interact. energy: 1.568 local terms energy: -400.829047 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -69.738 flat angles C4'-P-C4' energy: -90.664 flat angles P-C4'-P energy: -61.578 tors. eta vs tors. theta energy: -113.754 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1314.473994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.473994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.468521 (E_RNA) where: Base-Base interactions energy: -927.919 where: short stacking energy: -381.660 Base-Backbone interact. energy: -1.444 local terms energy: -388.105828 where: bonds (distance) C4'-P energy: -69.392 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -87.165 flat angles P-C4'-P energy: -60.427 tors. eta vs tors. theta energy: -107.242 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1240.479125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.479125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.732439 (E_RNA) where: Base-Base interactions energy: -892.663 where: short stacking energy: -358.155 Base-Backbone interact. energy: 0.830 local terms energy: -353.899480 where: bonds (distance) C4'-P energy: -63.748 bonds (distance) P-C4' energy: -69.415 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -103.106 Dist. restrs. and SS energy: 5.253 (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: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1240.904213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.904213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.943306 (E_RNA) where: Base-Base interactions energy: -881.570 where: short stacking energy: -348.334 Base-Backbone interact. energy: 1.512 local terms energy: -363.885205 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -77.762 flat angles C4'-P-C4' energy: -74.813 flat angles P-C4'-P energy: -50.855 tors. eta vs tors. theta energy: -108.710 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: 400 Temperature: 1.250000 Total energy: -1166.523451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.523451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.760215 (E_RNA) where: Base-Base interactions energy: -857.721 where: short stacking energy: -341.090 Base-Backbone interact. energy: -2.189 local terms energy: -314.850072 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -97.618 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1098.822089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.822089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.884206 (E_RNA) where: Base-Base interactions energy: -805.574 where: short stacking energy: -324.721 Base-Backbone interact. energy: 2.328 local terms energy: -323.638508 where: bonds (distance) C4'-P energy: -63.623 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -81.914 Dist. restrs. and SS energy: 28.062 (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: 400 Temperature: 1.350000 Total energy: -1008.744103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.744103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.323400 (E_RNA) where: Base-Base interactions energy: -734.640 where: short stacking energy: -275.081 Base-Backbone interact. energy: -0.407 local terms energy: -281.277087 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -68.506 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1465.791080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.791080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.367912 (E_RNA) where: Base-Base interactions energy: -1044.886 where: short stacking energy: -433.538 Base-Backbone interact. energy: 5.026 local terms energy: -426.507542 where: bonds (distance) C4'-P energy: -79.169 bonds (distance) P-C4' energy: -74.599 flat angles C4'-P-C4' energy: -87.801 flat angles P-C4'-P energy: -60.520 tors. eta vs tors. theta energy: -124.418 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1429.856178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.856178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.168179 (E_RNA) where: Base-Base interactions energy: -1028.378 where: short stacking energy: -412.843 Base-Backbone interact. energy: -1.909 local terms energy: -401.880734 where: bonds (distance) C4'-P energy: -63.175 bonds (distance) P-C4' energy: -73.083 flat angles C4'-P-C4' energy: -94.858 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -114.599 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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1425.138339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.138339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.657158 (E_RNA) where: Base-Base interactions energy: -992.883 where: short stacking energy: -418.940 Base-Backbone interact. energy: -4.661 local terms energy: -432.113751 where: bonds (distance) C4'-P energy: -78.979 bonds (distance) P-C4' energy: -79.837 flat angles C4'-P-C4' energy: -85.450 flat angles P-C4'-P energy: -66.434 tors. eta vs tors. theta energy: -121.414 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1360.856965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.856965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.144073 (E_RNA) where: Base-Base interactions energy: -986.635 where: short stacking energy: -416.169 Base-Backbone interact. energy: 2.293 local terms energy: -377.802008 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -70.210 flat angles C4'-P-C4' energy: -82.577 flat angles P-C4'-P energy: -55.955 tors. eta vs tors. theta energy: -109.431 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1320.745150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.745150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.851107 (E_RNA) where: Base-Base interactions energy: -937.913 where: short stacking energy: -385.336 Base-Backbone interact. energy: -0.764 local terms energy: -384.174213 where: bonds (distance) C4'-P energy: -71.185 bonds (distance) P-C4' energy: -71.275 flat angles C4'-P-C4' energy: -77.697 flat angles P-C4'-P energy: -61.123 tors. eta vs tors. theta energy: -102.895 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1252.523772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.523772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.458995 (E_RNA) where: Base-Base interactions energy: -897.091 where: short stacking energy: -374.474 Base-Backbone interact. energy: 1.375 local terms energy: -362.743631 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -74.507 flat angles C4'-P-C4' energy: -83.533 flat angles P-C4'-P energy: -50.966 tors. eta vs tors. theta energy: -102.067 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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1231.872705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.872705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.370096 (E_RNA) where: Base-Base interactions energy: -879.083 where: short stacking energy: -344.880 Base-Backbone interact. energy: -0.125 local terms energy: -354.161805 where: bonds (distance) C4'-P energy: -75.530 bonds (distance) P-C4' energy: -66.938 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -97.332 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1171.773502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.773502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.720026 (E_RNA) where: Base-Base interactions energy: -837.846 where: short stacking energy: -328.664 Base-Backbone interact. energy: -2.276 local terms energy: -337.597416 where: bonds (distance) C4'-P energy: -67.681 bonds (distance) P-C4' energy: -69.189 flat angles C4'-P-C4' energy: -74.606 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -85.308 Dist. restrs. and SS energy: 5.947 (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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1079.285570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.285570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.144202 (E_RNA) where: Base-Base interactions energy: -769.790 where: short stacking energy: -309.302 Base-Backbone interact. energy: 0.701 local terms energy: -323.055057 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -71.132 flat angles C4'-P-C4' energy: -71.968 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -90.063 Dist. restrs. and SS energy: 12.859 (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: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1019.385880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.385880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.032328 (E_RNA) where: Base-Base interactions energy: -717.785 where: short stacking energy: -285.283 Base-Backbone interact. energy: 3.537 local terms energy: -316.784058 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -68.201 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -78.612 Dist. restrs. and SS energy: 11.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1471.241021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.241021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.484164 (E_RNA) where: Base-Base interactions energy: -1030.069 where: short stacking energy: -447.246 Base-Backbone interact. energy: 5.546 local terms energy: -447.961315 where: bonds (distance) C4'-P energy: -76.892 bonds (distance) P-C4' energy: -84.983 flat angles C4'-P-C4' energy: -92.375 flat angles P-C4'-P energy: -61.764 tors. eta vs tors. theta energy: -131.948 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1443.607110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.607110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.613653 (E_RNA) where: Base-Base interactions energy: -1029.935 where: short stacking energy: -418.662 Base-Backbone interact. energy: -3.252 local terms energy: -413.426253 where: bonds (distance) C4'-P energy: -78.176 bonds (distance) P-C4' energy: -69.273 flat angles C4'-P-C4' energy: -83.918 flat angles P-C4'-P energy: -60.467 tors. eta vs tors. theta energy: -121.593 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1439.121903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.121903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.827427 (E_RNA) where: Base-Base interactions energy: -1014.739 where: short stacking energy: -416.777 Base-Backbone interact. energy: 2.350 local terms energy: -428.439201 where: bonds (distance) C4'-P energy: -80.439 bonds (distance) P-C4' energy: -81.944 flat angles C4'-P-C4' energy: -80.159 flat angles P-C4'-P energy: -66.098 tors. eta vs tors. theta energy: -119.798 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1358.288327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.288327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.387954 (E_RNA) where: Base-Base interactions energy: -961.632 where: short stacking energy: -380.244 Base-Backbone interact. energy: -3.202 local terms energy: -396.553842 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -83.301 flat angles C4'-P-C4' energy: -82.315 flat angles P-C4'-P energy: -61.096 tors. eta vs tors. theta energy: -109.285 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1301.951391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.951391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.895084 (E_RNA) where: Base-Base interactions energy: -913.745 where: short stacking energy: -389.578 Base-Backbone interact. energy: -0.927 local terms energy: -390.223218 where: bonds (distance) C4'-P energy: -74.259 bonds (distance) P-C4' energy: -73.453 flat angles C4'-P-C4' energy: -75.836 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -108.852 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1303.489987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.489987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.371095 (E_RNA) where: Base-Base interactions energy: -937.794 where: short stacking energy: -379.817 Base-Backbone interact. energy: 1.173 local terms energy: -369.750139 where: bonds (distance) C4'-P energy: -63.067 bonds (distance) P-C4' energy: -65.250 flat angles C4'-P-C4' energy: -76.632 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -114.363 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: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1254.504654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.504654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.379711 (E_RNA) where: Base-Base interactions energy: -900.066 where: short stacking energy: -356.702 Base-Backbone interact. energy: -0.836 local terms energy: -358.477814 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -59.582 flat angles C4'-P-C4' energy: -79.714 flat angles P-C4'-P energy: -51.689 tors. eta vs tors. theta energy: -113.668 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1158.691534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.691534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.461142 (E_RNA) where: Base-Base interactions energy: -819.352 where: short stacking energy: -341.891 Base-Backbone interact. energy: -0.988 local terms energy: -349.121868 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -69.595 flat angles C4'-P-C4' energy: -79.430 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -98.288 Dist. restrs. and SS energy: 10.770 (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: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1097.572348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.572348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.167585 (E_RNA) where: Base-Base interactions energy: -788.104 where: short stacking energy: -315.130 Base-Backbone interact. energy: 2.488 local terms energy: -323.551696 where: bonds (distance) C4'-P energy: -72.321 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -68.906 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -87.045 Dist. restrs. and SS energy: 11.595 (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: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -997.267256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.267256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.583894 (E_RNA) where: Base-Base interactions energy: -717.787 where: short stacking energy: -289.374 Base-Backbone interact. energy: -2.105 local terms energy: -290.692109 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -64.468 flat angles C4'-P-C4' energy: -72.499 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: 13.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1486.102017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.102017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.717443 (E_RNA) where: Base-Base interactions energy: -1038.548 where: short stacking energy: -438.930 Base-Backbone interact. energy: -1.072 local terms energy: -447.097913 where: bonds (distance) C4'-P energy: -84.664 bonds (distance) P-C4' energy: -89.611 flat angles C4'-P-C4' energy: -84.486 flat angles P-C4'-P energy: -62.703 tors. eta vs tors. theta energy: -125.634 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: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1424.469138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.469138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.156494 (E_RNA) where: Base-Base interactions energy: -1016.124 where: short stacking energy: -407.453 Base-Backbone interact. energy: 5.183 local terms energy: -417.215352 where: bonds (distance) C4'-P energy: -84.530 bonds (distance) P-C4' energy: -72.616 flat angles C4'-P-C4' energy: -83.000 flat angles P-C4'-P energy: -57.338 tors. eta vs tors. theta energy: -119.732 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: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1397.149801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.149801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.866542 (E_RNA) where: Base-Base interactions energy: -1004.457 where: short stacking energy: -405.237 Base-Backbone interact. energy: -0.426 local terms energy: -395.983657 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -80.991 flat angles P-C4'-P energy: -64.744 tors. eta vs tors. theta energy: -113.196 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1376.234223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.234223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.779022 (E_RNA) where: Base-Base interactions energy: -986.364 where: short stacking energy: -397.772 Base-Backbone interact. energy: 0.621 local terms energy: -392.035964 where: bonds (distance) C4'-P energy: -76.740 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -82.713 flat angles P-C4'-P energy: -53.052 tors. eta vs tors. theta energy: -113.948 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1291.068819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.068819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.340312 (E_RNA) where: Base-Base interactions energy: -897.946 where: short stacking energy: -375.702 Base-Backbone interact. energy: -2.295 local terms energy: -396.099573 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -86.364 flat angles C4'-P-C4' energy: -86.053 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -105.632 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1287.650175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.650175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.977772 (E_RNA) where: Base-Base interactions energy: -915.168 where: short stacking energy: -370.924 Base-Backbone interact. energy: -1.920 local terms energy: -372.889115 where: bonds (distance) C4'-P energy: -63.415 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -90.421 flat angles P-C4'-P energy: -54.815 tors. eta vs tors. theta energy: -104.096 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1259.237672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.237672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.195077 (E_RNA) where: Base-Base interactions energy: -879.432 where: short stacking energy: -356.100 Base-Backbone interact. energy: -3.624 local terms energy: -378.139182 where: bonds (distance) C4'-P energy: -70.986 bonds (distance) P-C4' energy: -71.061 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -56.292 tors. eta vs tors. theta energy: -107.470 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1180.968851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.968851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.295529 (E_RNA) where: Base-Base interactions energy: -809.409 where: short stacking energy: -331.424 Base-Backbone interact. energy: -0.574 local terms energy: -378.312709 where: bonds (distance) C4'-P energy: -73.137 bonds (distance) P-C4' energy: -69.883 flat angles C4'-P-C4' energy: -81.811 flat angles P-C4'-P energy: -55.960 tors. eta vs tors. theta energy: -97.522 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1084.271758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.271758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.057010 (E_RNA) where: Base-Base interactions energy: -797.482 where: short stacking energy: -308.287 Base-Backbone interact. energy: -2.022 local terms energy: -290.553587 where: bonds (distance) C4'-P energy: -64.869 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -80.777 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1049.798236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.798236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.056540 (E_RNA) where: Base-Base interactions energy: -766.008 where: short stacking energy: -310.810 Base-Backbone interact. energy: 2.038 local terms energy: -294.086106 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -77.970 Dist. restrs. and SS energy: 8.258 (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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1476.958609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.958609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.422062 (E_RNA) where: Base-Base interactions energy: -1035.274 where: short stacking energy: -434.105 Base-Backbone interact. energy: -2.482 local terms energy: -439.665777 where: bonds (distance) C4'-P energy: -86.948 bonds (distance) P-C4' energy: -75.317 flat angles C4'-P-C4' energy: -94.649 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -125.742 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1439.715936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.715936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.807124 (E_RNA) where: Base-Base interactions energy: -1014.435 where: short stacking energy: -400.774 Base-Backbone interact. energy: -2.650 local terms energy: -423.721978 where: bonds (distance) C4'-P energy: -74.938 bonds (distance) P-C4' energy: -86.885 flat angles C4'-P-C4' energy: -84.231 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: -117.584 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1385.410244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.410244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.982358 (E_RNA) where: Base-Base interactions energy: -973.006 where: short stacking energy: -387.345 Base-Backbone interact. energy: -1.488 local terms energy: -412.488055 where: bonds (distance) C4'-P energy: -69.691 bonds (distance) P-C4' energy: -77.164 flat angles C4'-P-C4' energy: -90.778 flat angles P-C4'-P energy: -55.877 tors. eta vs tors. theta energy: -118.978 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1417.095688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.095688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.051655 (E_RNA) where: Base-Base interactions energy: -1006.571 where: short stacking energy: -405.925 Base-Backbone interact. energy: -2.565 local terms energy: -410.915664 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -72.965 flat angles C4'-P-C4' energy: -82.492 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -123.234 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: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1293.729037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.729037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.786273 (E_RNA) where: Base-Base interactions energy: -939.633 where: short stacking energy: -374.352 Base-Backbone interact. energy: 3.798 local terms energy: -360.952104 where: bonds (distance) C4'-P energy: -69.748 bonds (distance) P-C4' energy: -70.445 flat angles C4'-P-C4' energy: -75.397 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -101.411 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1329.600860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.600860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.810711 (E_RNA) where: Base-Base interactions energy: -922.719 where: short stacking energy: -372.665 Base-Backbone interact. energy: -3.423 local terms energy: -405.668251 where: bonds (distance) C4'-P energy: -73.461 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -91.739 flat angles P-C4'-P energy: -56.829 tors. eta vs tors. theta energy: -117.829 Dist. restrs. and SS energy: 2.210 (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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1235.544015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.544015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.009644 (E_RNA) where: Base-Base interactions energy: -866.614 where: short stacking energy: -358.867 Base-Backbone interact. energy: -2.824 local terms energy: -373.571504 where: bonds (distance) C4'-P energy: -76.424 bonds (distance) P-C4' energy: -76.609 flat angles C4'-P-C4' energy: -74.756 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -104.232 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1220.007678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.007678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.948549 (E_RNA) where: Base-Base interactions energy: -863.464 where: short stacking energy: -357.501 Base-Backbone interact. energy: 1.082 local terms energy: -361.566139 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -83.480 flat angles P-C4'-P energy: -57.532 tors. eta vs tors. theta energy: -106.298 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1074.961501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.961501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.303822 (E_RNA) where: Base-Base interactions energy: -761.552 where: short stacking energy: -319.595 Base-Backbone interact. energy: 5.053 local terms energy: -330.804637 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -67.767 flat angles C4'-P-C4' energy: -72.372 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -94.044 Dist. restrs. and SS energy: 12.342 (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: 404 Temperature: 1.350000 Total energy: -1011.542009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.542009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.930390 (E_RNA) where: Base-Base interactions energy: -721.147 where: short stacking energy: -283.644 Base-Backbone interact. energy: -0.177 local terms energy: -298.606779 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -77.162 flat angles P-C4'-P energy: -56.906 tors. eta vs tors. theta energy: -70.268 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1475.952464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.952464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.825438 (E_RNA) where: Base-Base interactions energy: -1038.944 where: short stacking energy: -448.007 Base-Backbone interact. energy: -1.779 local terms energy: -436.102472 where: bonds (distance) C4'-P energy: -84.693 bonds (distance) P-C4' energy: -76.415 flat angles C4'-P-C4' energy: -85.938 flat angles P-C4'-P energy: -63.738 tors. eta vs tors. theta energy: -125.319 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1459.976185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.976185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.155543 (E_RNA) where: Base-Base interactions energy: -1020.938 where: short stacking energy: -428.225 Base-Backbone interact. energy: -1.526 local terms energy: -438.691240 where: bonds (distance) C4'-P energy: -80.143 bonds (distance) P-C4' energy: -82.992 flat angles C4'-P-C4' energy: -87.239 flat angles P-C4'-P energy: -64.846 tors. eta vs tors. theta energy: -123.472 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1396.524340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.524340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.590819 (E_RNA) where: Base-Base interactions energy: -993.733 where: short stacking energy: -410.476 Base-Backbone interact. energy: -1.610 local terms energy: -403.247594 where: bonds (distance) C4'-P energy: -80.570 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -84.009 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -116.775 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1392.328871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.328871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.767272 (E_RNA) where: Base-Base interactions energy: -988.958 where: short stacking energy: -402.049 Base-Backbone interact. energy: 2.040 local terms energy: -407.849402 where: bonds (distance) C4'-P energy: -72.283 bonds (distance) P-C4' energy: -67.001 flat angles C4'-P-C4' energy: -84.271 flat angles P-C4'-P energy: -62.021 tors. eta vs tors. theta energy: -122.273 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: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1298.347907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.347907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.686386 (E_RNA) where: Base-Base interactions energy: -923.077 where: short stacking energy: -366.680 Base-Backbone interact. energy: 0.743 local terms energy: -382.351484 where: bonds (distance) C4'-P energy: -75.901 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -86.123 flat angles P-C4'-P energy: -54.708 tors. eta vs tors. theta energy: -100.752 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1309.572339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.572339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.378936 (E_RNA) where: Base-Base interactions energy: -914.974 where: short stacking energy: -367.267 Base-Backbone interact. energy: -0.030 local terms energy: -396.374200 where: bonds (distance) C4'-P energy: -62.415 bonds (distance) P-C4' energy: -76.480 flat angles C4'-P-C4' energy: -88.496 flat angles P-C4'-P energy: -57.498 tors. eta vs tors. theta energy: -111.485 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1206.356926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.356926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.982625 (E_RNA) where: Base-Base interactions energy: -834.141 where: short stacking energy: -334.667 Base-Backbone interact. energy: 0.538 local terms energy: -378.379429 where: bonds (distance) C4'-P energy: -67.296 bonds (distance) P-C4' energy: -83.546 flat angles C4'-P-C4' energy: -77.316 flat angles P-C4'-P energy: -56.492 tors. eta vs tors. theta energy: -93.730 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1203.353886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.353886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.077544 (E_RNA) where: Base-Base interactions energy: -844.317 where: short stacking energy: -339.112 Base-Backbone interact. energy: -1.004 local terms energy: -371.756341 where: bonds (distance) C4'-P energy: -71.454 bonds (distance) P-C4' energy: -69.788 flat angles C4'-P-C4' energy: -74.218 flat angles P-C4'-P energy: -53.179 tors. eta vs tors. theta energy: -103.118 Dist. restrs. and SS energy: 13.724 (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: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1107.664008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.664008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.383621 (E_RNA) where: Base-Base interactions energy: -791.117 where: short stacking energy: -313.874 Base-Backbone interact. energy: -2.014 local terms energy: -325.252625 where: bonds (distance) C4'-P energy: -69.559 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -66.627 flat angles P-C4'-P energy: -50.472 tors. eta vs tors. theta energy: -83.022 Dist. restrs. and SS energy: 10.720 (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: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1047.743390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.743390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.354097 (E_RNA) where: Base-Base interactions energy: -742.863 where: short stacking energy: -281.937 Base-Backbone interact. energy: 0.990 local terms energy: -316.481196 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -67.721 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -83.298 Dist. restrs. and SS energy: 10.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1489.307217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.307217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.070527 (E_RNA) where: Base-Base interactions energy: -1043.227 where: short stacking energy: -435.251 Base-Backbone interact. energy: -1.743 local terms energy: -447.100686 where: bonds (distance) C4'-P energy: -74.370 bonds (distance) P-C4' energy: -86.568 flat angles C4'-P-C4' energy: -94.261 flat angles P-C4'-P energy: -64.018 tors. eta vs tors. theta energy: -127.883 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1436.810728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.810728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.982397 (E_RNA) where: Base-Base interactions energy: -1025.277 where: short stacking energy: -417.256 Base-Backbone interact. energy: 9.634 local terms energy: -422.338942 where: bonds (distance) C4'-P energy: -73.866 bonds (distance) P-C4' energy: -84.401 flat angles C4'-P-C4' energy: -83.252 flat angles P-C4'-P energy: -61.550 tors. eta vs tors. theta energy: -119.270 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1422.260427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.260427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.531417 (E_RNA) where: Base-Base interactions energy: -1000.164 where: short stacking energy: -414.015 Base-Backbone interact. energy: 8.722 local terms energy: -433.089287 where: bonds (distance) C4'-P energy: -80.494 bonds (distance) P-C4' energy: -80.765 flat angles C4'-P-C4' energy: -87.493 flat angles P-C4'-P energy: -59.941 tors. eta vs tors. theta energy: -124.397 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: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1364.990720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.990720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.875828 (E_RNA) where: Base-Base interactions energy: -959.590 where: short stacking energy: -388.633 Base-Backbone interact. energy: -0.678 local terms energy: -406.608003 where: bonds (distance) C4'-P energy: -74.382 bonds (distance) P-C4' energy: -73.840 flat angles C4'-P-C4' energy: -85.134 flat angles P-C4'-P energy: -63.778 tors. eta vs tors. theta energy: -109.474 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1281.903726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.903726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.012565 (E_RNA) where: Base-Base interactions energy: -900.012 where: short stacking energy: -359.389 Base-Backbone interact. energy: -1.700 local terms energy: -383.300843 where: bonds (distance) C4'-P energy: -67.297 bonds (distance) P-C4' energy: -87.121 flat angles C4'-P-C4' energy: -82.008 flat angles P-C4'-P energy: -51.552 tors. eta vs tors. theta energy: -95.322 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1286.849116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.849116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.766668 (E_RNA) where: Base-Base interactions energy: -936.786 where: short stacking energy: -368.271 Base-Backbone interact. energy: 0.257 local terms energy: -353.237932 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -68.493 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -108.999 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: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1201.554680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.554680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.945115 (E_RNA) where: Base-Base interactions energy: -854.786 where: short stacking energy: -346.165 Base-Backbone interact. energy: 2.644 local terms energy: -356.803438 where: bonds (distance) C4'-P energy: -71.687 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -77.738 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -105.633 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1211.747635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.747635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.876668 (E_RNA) where: Base-Base interactions energy: -870.634 where: short stacking energy: -346.006 Base-Backbone interact. energy: -1.509 local terms energy: -344.733183 where: bonds (distance) C4'-P energy: -68.164 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -70.870 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -106.918 Dist. restrs. and SS energy: 5.129 (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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1101.046598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.046598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.645095 (E_RNA) where: Base-Base interactions energy: -790.321 where: short stacking energy: -308.610 Base-Backbone interact. energy: -0.686 local terms energy: -318.638196 where: bonds (distance) C4'-P energy: -64.333 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -76.060 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: 8.598 (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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1049.232190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.232190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.382197 (E_RNA) where: Base-Base interactions energy: -749.518 where: short stacking energy: -305.044 Base-Backbone interact. energy: -1.836 local terms energy: -309.028532 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -78.511 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -87.342 Dist. restrs. and SS energy: 11.150 (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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1496.876146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.876146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.084574 (E_RNA) where: Base-Base interactions energy: -1066.446 where: short stacking energy: -456.364 Base-Backbone interact. energy: -0.250 local terms energy: -432.388918 where: bonds (distance) C4'-P energy: -70.198 bonds (distance) P-C4' energy: -82.900 flat angles C4'-P-C4' energy: -93.829 flat angles P-C4'-P energy: -60.553 tors. eta vs tors. theta energy: -124.909 Dist. restrs. and SS energy: 2.208 (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: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1416.063618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.063618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.539783 (E_RNA) where: Base-Base interactions energy: -1005.973 where: short stacking energy: -416.220 Base-Backbone interact. energy: -1.840 local terms energy: -408.727143 where: bonds (distance) C4'-P energy: -62.502 bonds (distance) P-C4' energy: -75.323 flat angles C4'-P-C4' energy: -88.704 flat angles P-C4'-P energy: -67.567 tors. eta vs tors. theta energy: -114.631 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1416.983563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.983563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.660330 (E_RNA) where: Base-Base interactions energy: -997.681 where: short stacking energy: -395.718 Base-Backbone interact. energy: -1.170 local terms energy: -420.808739 where: bonds (distance) C4'-P energy: -68.243 bonds (distance) P-C4' energy: -81.905 flat angles C4'-P-C4' energy: -91.771 flat angles P-C4'-P energy: -62.996 tors. eta vs tors. theta energy: -115.894 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1369.978695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.978695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.656715 (E_RNA) where: Base-Base interactions energy: -973.442 where: short stacking energy: -389.605 Base-Backbone interact. energy: -0.464 local terms energy: -397.751170 where: bonds (distance) C4'-P energy: -74.004 bonds (distance) P-C4' energy: -67.433 flat angles C4'-P-C4' energy: -89.292 flat angles P-C4'-P energy: -54.640 tors. eta vs tors. theta energy: -112.383 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: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1310.146891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.146891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.905375 (E_RNA) where: Base-Base interactions energy: -940.096 where: short stacking energy: -396.844 Base-Backbone interact. energy: 4.210 local terms energy: -382.019024 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -87.242 flat angles P-C4'-P energy: -61.671 tors. eta vs tors. theta energy: -112.293 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1247.128930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.128930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.742242 (E_RNA) where: Base-Base interactions energy: -879.109 where: short stacking energy: -350.087 Base-Backbone interact. energy: -2.380 local terms energy: -369.253698 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -81.215 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -108.205 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1220.262234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.262234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.472864 (E_RNA) where: Base-Base interactions energy: -852.961 where: short stacking energy: -338.759 Base-Backbone interact. energy: -4.386 local terms energy: -365.125557 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -81.116 flat angles C4'-P-C4' energy: -72.762 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -98.284 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1228.521618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.521618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.399337 (E_RNA) where: Base-Base interactions energy: -879.794 where: short stacking energy: -363.210 Base-Backbone interact. energy: -0.504 local terms energy: -354.102098 where: bonds (distance) C4'-P energy: -67.331 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -78.408 flat angles P-C4'-P energy: -50.401 tors. eta vs tors. theta energy: -103.242 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1084.189097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.189097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.522728 (E_RNA) where: Base-Base interactions energy: -796.844 where: short stacking energy: -311.325 Base-Backbone interact. energy: -0.836 local terms energy: -299.842609 where: bonds (distance) C4'-P energy: -66.512 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -82.769 Dist. restrs. and SS energy: 13.334 (S_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: -1057.415498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.415498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.786727 (E_RNA) where: Base-Base interactions energy: -776.010 where: short stacking energy: -294.322 Base-Backbone interact. energy: 0.621 local terms energy: -294.397084 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -91.241 Dist. restrs. and SS energy: 12.371 (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: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1476.004861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.004861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.974183 (E_RNA) where: Base-Base interactions energy: -1048.979 where: short stacking energy: -440.751 Base-Backbone interact. energy: -2.389 local terms energy: -427.606079 where: bonds (distance) C4'-P energy: -77.986 bonds (distance) P-C4' energy: -82.151 flat angles C4'-P-C4' energy: -81.655 flat angles P-C4'-P energy: -57.635 tors. eta vs tors. theta energy: -128.180 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1441.369469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.369469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.588665 (E_RNA) where: Base-Base interactions energy: -1028.721 where: short stacking energy: -415.715 Base-Backbone interact. energy: -1.624 local terms energy: -412.243643 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -79.796 flat angles C4'-P-C4' energy: -91.167 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -119.883 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1399.299914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.299914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.533879 (E_RNA) where: Base-Base interactions energy: -993.383 where: short stacking energy: -413.092 Base-Backbone interact. energy: 4.003 local terms energy: -412.154308 where: bonds (distance) C4'-P energy: -74.386 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -84.633 flat angles P-C4'-P energy: -56.042 tors. eta vs tors. theta energy: -120.159 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: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1376.084927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.084927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.510654 (E_RNA) where: Base-Base interactions energy: -970.436 where: short stacking energy: -389.393 Base-Backbone interact. energy: 1.856 local terms energy: -409.930500 where: bonds (distance) C4'-P energy: -78.512 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -90.928 flat angles P-C4'-P energy: -60.125 tors. eta vs tors. theta energy: -107.624 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1270.616508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.616508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.973016 (E_RNA) where: Base-Base interactions energy: -887.534 where: short stacking energy: -359.110 Base-Backbone interact. energy: 2.099 local terms energy: -388.538520 where: bonds (distance) C4'-P energy: -64.306 bonds (distance) P-C4' energy: -71.011 flat angles C4'-P-C4' energy: -87.785 flat angles P-C4'-P energy: -53.238 tors. eta vs tors. theta energy: -112.199 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1244.345917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.345917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.214858 (E_RNA) where: Base-Base interactions energy: -895.439 where: short stacking energy: -359.731 Base-Backbone interact. energy: 6.123 local terms energy: -364.898634 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -69.993 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -50.609 tors. eta vs tors. theta energy: -100.395 Dist. restrs. and SS energy: 9.869 (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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1259.986791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.986791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.251265 (E_RNA) where: Base-Base interactions energy: -907.527 where: short stacking energy: -373.579 Base-Backbone interact. energy: 2.911 local terms energy: -359.635155 where: bonds (distance) C4'-P energy: -65.809 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -54.405 tors. eta vs tors. theta energy: -107.623 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1201.852823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.852823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.151626 (E_RNA) where: Base-Base interactions energy: -869.655 where: short stacking energy: -339.991 Base-Backbone interact. energy: -0.875 local terms energy: -335.622324 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -49.585 tors. eta vs tors. theta energy: -92.319 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1130.659383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.659383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.887164 (E_RNA) where: Base-Base interactions energy: -791.872 where: short stacking energy: -319.108 Base-Backbone interact. energy: -2.442 local terms energy: -343.572990 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -66.540 flat angles C4'-P-C4' energy: -73.273 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -96.056 Dist. restrs. and SS energy: 7.228 (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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1088.533225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.533225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.774930 (E_RNA) where: Base-Base interactions energy: -775.289 where: short stacking energy: -299.251 Base-Backbone interact. energy: -2.234 local terms energy: -318.251717 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -68.786 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -88.280 Dist. restrs. and SS energy: 7.242 (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: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1484.861890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.861890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.063386 (E_RNA) where: Base-Base interactions energy: -1060.741 where: short stacking energy: -450.023 Base-Backbone interact. energy: 0.882 local terms energy: -427.204138 where: bonds (distance) C4'-P energy: -72.804 bonds (distance) P-C4' energy: -75.354 flat angles C4'-P-C4' energy: -86.310 flat angles P-C4'-P energy: -62.942 tors. eta vs tors. theta energy: -129.794 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1449.585712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.585712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.702096 (E_RNA) where: Base-Base interactions energy: -1023.006 where: short stacking energy: -423.483 Base-Backbone interact. energy: -2.142 local terms energy: -425.554378 where: bonds (distance) C4'-P energy: -73.510 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -98.356 flat angles P-C4'-P energy: -64.228 tors. eta vs tors. theta energy: -124.608 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1414.189071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.189071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.335635 (E_RNA) where: Base-Base interactions energy: -1004.993 where: short stacking energy: -396.956 Base-Backbone interact. energy: -2.395 local terms energy: -410.947392 where: bonds (distance) C4'-P energy: -82.518 bonds (distance) P-C4' energy: -77.894 flat angles C4'-P-C4' energy: -89.531 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -112.708 Dist. restrs. and SS energy: 4.147 (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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1351.147423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.147423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.514176 (E_RNA) where: Base-Base interactions energy: -961.977 where: short stacking energy: -389.318 Base-Backbone interact. energy: 1.351 local terms energy: -392.888231 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -71.822 flat angles C4'-P-C4' energy: -86.105 flat angles P-C4'-P energy: -63.082 tors. eta vs tors. theta energy: -102.166 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1296.652615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.652615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.424201 (E_RNA) where: Base-Base interactions energy: -918.810 where: short stacking energy: -381.599 Base-Backbone interact. energy: -0.618 local terms energy: -382.995773 where: bonds (distance) C4'-P energy: -73.501 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -73.400 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -116.367 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1281.553477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.553477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.093257 (E_RNA) where: Base-Base interactions energy: -918.638 where: short stacking energy: -369.719 Base-Backbone interact. energy: -1.821 local terms energy: -367.634956 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -80.056 flat angles C4'-P-C4' energy: -80.130 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -101.312 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1241.332281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.332281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.743550 (E_RNA) where: Base-Base interactions energy: -878.829 where: short stacking energy: -359.557 Base-Backbone interact. energy: -2.030 local terms energy: -365.884729 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -75.451 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -98.622 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1211.649488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.649488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.256251 (E_RNA) where: Base-Base interactions energy: -883.518 where: short stacking energy: -335.786 Base-Backbone interact. energy: -0.081 local terms energy: -329.657421 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -72.753 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -95.488 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: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1154.195963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.195963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.192982 (E_RNA) where: Base-Base interactions energy: -826.011 where: short stacking energy: -322.269 Base-Backbone interact. energy: 6.765 local terms energy: -340.947523 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -70.353 flat angles C4'-P-C4' energy: -75.655 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -92.576 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1111.650389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.650389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.738760 (E_RNA) where: Base-Base interactions energy: -794.185 where: short stacking energy: -296.259 Base-Backbone interact. energy: -1.068 local terms energy: -327.486285 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -72.923 flat angles C4'-P-C4' energy: -74.349 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -91.921 Dist. restrs. and SS energy: 11.088 (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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1476.957139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.957139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.609011 (E_RNA) where: Base-Base interactions energy: -1029.953 where: short stacking energy: -426.528 Base-Backbone interact. energy: 3.039 local terms energy: -454.695940 where: bonds (distance) C4'-P energy: -82.581 bonds (distance) P-C4' energy: -77.865 flat angles C4'-P-C4' energy: -98.021 flat angles P-C4'-P energy: -65.531 tors. eta vs tors. theta energy: -130.698 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1433.471660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.471660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.037994 (E_RNA) where: Base-Base interactions energy: -1018.308 where: short stacking energy: -417.776 Base-Backbone interact. energy: 1.659 local terms energy: -417.389078 where: bonds (distance) C4'-P energy: -80.238 bonds (distance) P-C4' energy: -74.507 flat angles C4'-P-C4' energy: -75.304 flat angles P-C4'-P energy: -66.753 tors. eta vs tors. theta energy: -120.587 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1396.822715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.822715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.080417 (E_RNA) where: Base-Base interactions energy: -977.899 where: short stacking energy: -403.482 Base-Backbone interact. energy: -2.170 local terms energy: -420.012273 where: bonds (distance) C4'-P energy: -79.540 bonds (distance) P-C4' energy: -76.870 flat angles C4'-P-C4' energy: -85.921 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -122.175 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: 410 Temperature: 1.050000 Total energy: -1345.937718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.937718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.583569 (E_RNA) where: Base-Base interactions energy: -928.231 where: short stacking energy: -373.105 Base-Backbone interact. energy: -1.092 local terms energy: -419.260233 where: bonds (distance) C4'-P energy: -67.539 bonds (distance) P-C4' energy: -82.061 flat angles C4'-P-C4' energy: -91.476 flat angles P-C4'-P energy: -63.625 tors. eta vs tors. theta energy: -114.560 Dist. restrs. and SS energy: 2.646 (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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1318.898871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.898871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.562560 (E_RNA) where: Base-Base interactions energy: -939.333 where: short stacking energy: -381.350 Base-Backbone interact. energy: -2.451 local terms energy: -385.779366 where: bonds (distance) C4'-P energy: -80.008 bonds (distance) P-C4' energy: -70.666 flat angles C4'-P-C4' energy: -76.381 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -107.609 Dist. restrs. and SS energy: 8.664 (S_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: 410 Temperature: 1.150000 Total energy: -1274.234902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.234902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.986998 (E_RNA) where: Base-Base interactions energy: -898.829 where: short stacking energy: -367.334 Base-Backbone interact. energy: -2.312 local terms energy: -377.846210 where: bonds (distance) C4'-P energy: -64.710 bonds (distance) P-C4' energy: -70.947 flat angles C4'-P-C4' energy: -82.623 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -109.956 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1255.845956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.845956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.755589 (E_RNA) where: Base-Base interactions energy: -901.721 where: short stacking energy: -347.332 Base-Backbone interact. energy: -2.609 local terms energy: -357.425818 where: bonds (distance) C4'-P energy: -63.148 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -68.962 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -105.710 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1161.395639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.395639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.028534 (E_RNA) where: Base-Base interactions energy: -822.688 where: short stacking energy: -306.207 Base-Backbone interact. energy: 0.087 local terms energy: -344.427333 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -66.334 flat angles C4'-P-C4' energy: -79.928 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -93.612 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1187.474913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.474913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.782552 (E_RNA) where: Base-Base interactions energy: -825.123 where: short stacking energy: -340.045 Base-Backbone interact. energy: 0.346 local terms energy: -366.005162 where: bonds (distance) C4'-P energy: -77.290 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -74.138 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -99.627 Dist. restrs. and SS energy: 3.308 (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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1127.007050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.007050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.874155 (E_RNA) where: Base-Base interactions energy: -804.527 where: short stacking energy: -316.913 Base-Backbone interact. energy: -3.477 local terms energy: -325.870056 where: bonds (distance) C4'-P energy: -66.265 bonds (distance) P-C4' energy: -64.412 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -92.936 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1468.875038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.875038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.245894 (E_RNA) where: Base-Base interactions energy: -1043.867 where: short stacking energy: -434.992 Base-Backbone interact. energy: -0.121 local terms energy: -427.258115 where: bonds (distance) C4'-P energy: -70.262 bonds (distance) P-C4' energy: -75.889 flat angles C4'-P-C4' energy: -87.935 flat angles P-C4'-P energy: -68.444 tors. eta vs tors. theta energy: -124.728 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1437.319434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.319434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.634740 (E_RNA) where: Base-Base interactions energy: -1018.403 where: short stacking energy: -412.178 Base-Backbone interact. energy: 3.455 local terms energy: -423.686425 where: bonds (distance) C4'-P energy: -70.180 bonds (distance) P-C4' energy: -78.400 flat angles C4'-P-C4' energy: -89.905 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -124.990 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1414.379893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.379893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.185980 (E_RNA) where: Base-Base interactions energy: -994.322 where: short stacking energy: -398.797 Base-Backbone interact. energy: 0.909 local terms energy: -422.772404 where: bonds (distance) C4'-P energy: -78.766 bonds (distance) P-C4' energy: -86.380 flat angles C4'-P-C4' energy: -86.945 flat angles P-C4'-P energy: -57.789 tors. eta vs tors. theta energy: -112.893 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: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1383.700625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.700625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.373260 (E_RNA) where: Base-Base interactions energy: -972.326 where: short stacking energy: -415.570 Base-Backbone interact. energy: -3.416 local terms energy: -409.630854 where: bonds (distance) C4'-P energy: -64.942 bonds (distance) P-C4' energy: -79.120 flat angles C4'-P-C4' energy: -79.954 flat angles P-C4'-P energy: -57.643 tors. eta vs tors. theta energy: -127.973 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: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1298.661829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.661829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.000325 (E_RNA) where: Base-Base interactions energy: -899.325 where: short stacking energy: -376.539 Base-Backbone interact. energy: 0.999 local terms energy: -404.674786 where: bonds (distance) C4'-P energy: -71.017 bonds (distance) P-C4' energy: -82.397 flat angles C4'-P-C4' energy: -83.200 flat angles P-C4'-P energy: -60.106 tors. eta vs tors. theta energy: -107.955 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: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1227.252818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.252818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.377418 (E_RNA) where: Base-Base interactions energy: -880.226 where: short stacking energy: -343.466 Base-Backbone interact. energy: 1.873 local terms energy: -355.024082 where: bonds (distance) C4'-P energy: -69.731 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -78.602 flat angles P-C4'-P energy: -50.636 tors. eta vs tors. theta energy: -100.461 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: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1231.855031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.855031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.180927 (E_RNA) where: Base-Base interactions energy: -871.841 where: short stacking energy: -355.874 Base-Backbone interact. energy: -1.874 local terms energy: -363.465379 where: bonds (distance) C4'-P energy: -56.280 bonds (distance) P-C4' energy: -72.425 flat angles C4'-P-C4' energy: -79.661 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -99.577 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: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1182.601501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.601501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.512371 (E_RNA) where: Base-Base interactions energy: -833.521 where: short stacking energy: -337.773 Base-Backbone interact. energy: -0.312 local terms energy: -351.679595 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -74.982 flat angles C4'-P-C4' energy: -83.266 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -95.448 Dist. restrs. and SS energy: 2.911 (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: 411 Temperature: 1.300000 Total energy: -1163.040671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.040671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.230595 (E_RNA) where: Base-Base interactions energy: -824.859 where: short stacking energy: -338.740 Base-Backbone interact. energy: 2.603 local terms energy: -344.973895 where: bonds (distance) C4'-P energy: -70.267 bonds (distance) P-C4' energy: -62.855 flat angles C4'-P-C4' energy: -78.517 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -90.139 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: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1056.489896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.489896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.598075 (E_RNA) where: Base-Base interactions energy: -760.561 where: short stacking energy: -300.153 Base-Backbone interact. energy: -1.103 local terms energy: -304.934392 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -75.363 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1477.736026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.736026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.157330 (E_RNA) where: Base-Base interactions energy: -1039.230 where: short stacking energy: -432.706 Base-Backbone interact. energy: 4.417 local terms energy: -444.344395 where: bonds (distance) C4'-P energy: -73.913 bonds (distance) P-C4' energy: -89.309 flat angles C4'-P-C4' energy: -90.470 flat angles P-C4'-P energy: -65.821 tors. eta vs tors. theta energy: -124.830 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1444.505240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.505240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.724723 (E_RNA) where: Base-Base interactions energy: -1013.775 where: short stacking energy: -397.212 Base-Backbone interact. energy: -3.216 local terms energy: -428.733670 where: bonds (distance) C4'-P energy: -71.336 bonds (distance) P-C4' energy: -79.194 flat angles C4'-P-C4' energy: -86.670 flat angles P-C4'-P energy: -71.539 tors. eta vs tors. theta energy: -119.994 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1405.083950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.083950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.899560 (E_RNA) where: Base-Base interactions energy: -990.676 where: short stacking energy: -410.740 Base-Backbone interact. energy: 0.184 local terms energy: -417.407126 where: bonds (distance) C4'-P energy: -74.392 bonds (distance) P-C4' energy: -82.642 flat angles C4'-P-C4' energy: -89.154 flat angles P-C4'-P energy: -53.276 tors. eta vs tors. theta energy: -117.942 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: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1359.115566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.115566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.544662 (E_RNA) where: Base-Base interactions energy: -967.429 where: short stacking energy: -388.470 Base-Backbone interact. energy: -2.149 local terms energy: -390.967238 where: bonds (distance) C4'-P energy: -73.625 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -85.657 flat angles P-C4'-P energy: -61.839 tors. eta vs tors. theta energy: -108.282 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1297.543964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.543964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.279450 (E_RNA) where: Base-Base interactions energy: -927.236 where: short stacking energy: -385.082 Base-Backbone interact. energy: -1.787 local terms energy: -374.256253 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -72.565 flat angles C4'-P-C4' energy: -80.921 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -108.568 Dist. restrs. and SS energy: 5.735 (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: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1264.522128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.522128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.793495 (E_RNA) where: Base-Base interactions energy: -893.581 where: short stacking energy: -371.292 Base-Backbone interact. energy: 1.468 local terms energy: -377.680559 where: bonds (distance) C4'-P energy: -72.071 bonds (distance) P-C4' energy: -60.826 flat angles C4'-P-C4' energy: -82.845 flat angles P-C4'-P energy: -61.565 tors. eta vs tors. theta energy: -100.372 Dist. restrs. and SS energy: 5.271 (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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1243.036163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.036163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.294018 (E_RNA) where: Base-Base interactions energy: -886.616 where: short stacking energy: -374.325 Base-Backbone interact. energy: 0.490 local terms energy: -361.168060 where: bonds (distance) C4'-P energy: -73.637 bonds (distance) P-C4' energy: -65.433 flat angles C4'-P-C4' energy: -72.043 flat angles P-C4'-P energy: -51.253 tors. eta vs tors. theta energy: -98.801 Dist. restrs. and SS energy: 4.258 (S_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: 412 Temperature: 1.250000 Total energy: -1182.327052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.327052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.937444 (E_RNA) where: Base-Base interactions energy: -841.026 where: short stacking energy: -342.042 Base-Backbone interact. energy: 10.330 local terms energy: -358.241684 where: bonds (distance) C4'-P energy: -72.302 bonds (distance) P-C4' energy: -66.203 flat angles C4'-P-C4' energy: -67.334 flat angles P-C4'-P energy: -55.653 tors. eta vs tors. theta energy: -96.749 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1130.343187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.343187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.851778 (E_RNA) where: Base-Base interactions energy: -813.619 where: short stacking energy: -339.082 Base-Backbone interact. energy: -1.109 local terms energy: -324.124112 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -77.665 flat angles P-C4'-P energy: -55.593 tors. eta vs tors. theta energy: -94.429 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1078.639961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.639961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.122449 (E_RNA) where: Base-Base interactions energy: -780.694 where: short stacking energy: -307.672 Base-Backbone interact. energy: -2.075 local terms energy: -303.352878 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -68.290 flat angles P-C4'-P energy: -52.634 tors. eta vs tors. theta energy: -85.271 Dist. restrs. and SS energy: 7.482 (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: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1491.759708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.759708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.916552 (E_RNA) where: Base-Base interactions energy: -1059.131 where: short stacking energy: -435.193 Base-Backbone interact. energy: -0.268 local terms energy: -434.517984 where: bonds (distance) C4'-P energy: -73.811 bonds (distance) P-C4' energy: -81.636 flat angles C4'-P-C4' energy: -86.773 flat angles P-C4'-P energy: -65.447 tors. eta vs tors. theta energy: -126.851 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: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1431.025586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.025586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.749508 (E_RNA) where: Base-Base interactions energy: -1017.274 where: short stacking energy: -419.042 Base-Backbone interact. energy: -1.625 local terms energy: -413.850130 where: bonds (distance) C4'-P energy: -76.385 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -82.146 flat angles P-C4'-P energy: -63.275 tors. eta vs tors. theta energy: -124.690 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: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1387.929333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.929333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.399912 (E_RNA) where: Base-Base interactions energy: -991.480 where: short stacking energy: -412.607 Base-Backbone interact. energy: -0.000 local terms energy: -398.919355 where: bonds (distance) C4'-P energy: -76.791 bonds (distance) P-C4' energy: -61.620 flat angles C4'-P-C4' energy: -90.703 flat angles P-C4'-P energy: -52.551 tors. eta vs tors. theta energy: -117.254 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: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1359.982374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.982374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.095940 (E_RNA) where: Base-Base interactions energy: -955.968 where: short stacking energy: -393.318 Base-Backbone interact. energy: 0.845 local terms energy: -412.972724 where: bonds (distance) C4'-P energy: -84.480 bonds (distance) P-C4' energy: -80.872 flat angles C4'-P-C4' energy: -81.935 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -109.755 Dist. restrs. and SS energy: 8.114 (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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1345.166441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.166441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.892845 (E_RNA) where: Base-Base interactions energy: -945.681 where: short stacking energy: -390.900 Base-Backbone interact. energy: 1.229 local terms energy: -403.440884 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -75.011 flat angles C4'-P-C4' energy: -88.774 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -121.549 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1259.456200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.456200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.243870 (E_RNA) where: Base-Base interactions energy: -898.298 where: short stacking energy: -350.983 Base-Backbone interact. energy: -0.700 local terms energy: -364.245392 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -63.800 flat angles C4'-P-C4' energy: -83.035 flat angles P-C4'-P energy: -57.135 tors. eta vs tors. theta energy: -100.556 Dist. restrs. and SS energy: 3.788 (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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1249.924826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.924826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.524074 (E_RNA) where: Base-Base interactions energy: -902.444 where: short stacking energy: -379.275 Base-Backbone interact. energy: 5.612 local terms energy: -355.691936 where: bonds (distance) C4'-P energy: -61.223 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -84.930 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -103.306 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1174.478280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.478280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.912036 (E_RNA) where: Base-Base interactions energy: -842.124 where: short stacking energy: -321.017 Base-Backbone interact. energy: -0.707 local terms energy: -334.080837 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -82.224 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -88.696 Dist. restrs. and SS energy: 2.434 (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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1126.476512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.476512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.949208 (E_RNA) where: Base-Base interactions energy: -787.808 where: short stacking energy: -303.026 Base-Backbone interact. energy: -1.408 local terms energy: -341.732898 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -70.428 flat angles C4'-P-C4' energy: -80.002 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -81.581 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1079.840752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.840752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.218146 (E_RNA) where: Base-Base interactions energy: -759.741 where: short stacking energy: -302.681 Base-Backbone interact. energy: 0.044 local terms energy: -331.520969 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -76.822 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -83.381 Dist. restrs. and SS energy: 11.377 (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: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1494.595791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.595791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.319600 (E_RNA) where: Base-Base interactions energy: -1061.188 where: short stacking energy: -463.280 Base-Backbone interact. energy: -2.451 local terms energy: -433.680525 where: bonds (distance) C4'-P energy: -74.645 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -92.377 flat angles P-C4'-P energy: -67.856 tors. eta vs tors. theta energy: -127.906 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1456.553539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.553539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.019867 (E_RNA) where: Base-Base interactions energy: -1021.258 where: short stacking energy: -423.690 Base-Backbone interact. energy: -0.197 local terms energy: -436.564708 where: bonds (distance) C4'-P energy: -81.879 bonds (distance) P-C4' energy: -78.376 flat angles C4'-P-C4' energy: -88.539 flat angles P-C4'-P energy: -61.276 tors. eta vs tors. theta energy: -126.495 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: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1412.058335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.058335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.378414 (E_RNA) where: Base-Base interactions energy: -1017.618 where: short stacking energy: -411.057 Base-Backbone interact. energy: 1.232 local terms energy: -396.991588 where: bonds (distance) C4'-P energy: -71.912 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -85.524 flat angles P-C4'-P energy: -62.702 tors. eta vs tors. theta energy: -108.601 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1313.362879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.362879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.894158 (E_RNA) where: Base-Base interactions energy: -946.771 where: short stacking energy: -391.308 Base-Backbone interact. energy: 7.502 local terms energy: -381.624952 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -74.918 flat angles C4'-P-C4' energy: -79.712 flat angles P-C4'-P energy: -51.430 tors. eta vs tors. theta energy: -112.378 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1337.215679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.215679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.095330 (E_RNA) where: Base-Base interactions energy: -949.700 where: short stacking energy: -379.418 Base-Backbone interact. energy: -0.632 local terms energy: -389.763336 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -67.679 flat angles C4'-P-C4' energy: -84.521 flat angles P-C4'-P energy: -59.565 tors. eta vs tors. theta energy: -112.092 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1231.032978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.032978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.620466 (E_RNA) where: Base-Base interactions energy: -879.083 where: short stacking energy: -345.782 Base-Backbone interact. energy: 2.253 local terms energy: -355.790577 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -69.036 flat angles C4'-P-C4' energy: -83.006 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -100.338 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: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1246.751796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.751796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.952324 (E_RNA) where: Base-Base interactions energy: -895.233 where: short stacking energy: -357.352 Base-Backbone interact. energy: -3.840 local terms energy: -352.879683 where: bonds (distance) C4'-P energy: -75.900 bonds (distance) P-C4' energy: -63.528 flat angles C4'-P-C4' energy: -68.263 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -101.252 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: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1156.956240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.956240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.172558 (E_RNA) where: Base-Base interactions energy: -828.213 where: short stacking energy: -330.159 Base-Backbone interact. energy: -1.375 local terms energy: -338.584526 where: bonds (distance) C4'-P energy: -63.634 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -74.729 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -96.288 Dist. restrs. and SS energy: 11.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1123.674325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.674325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.285916 (E_RNA) where: Base-Base interactions energy: -821.723 where: short stacking energy: -325.787 Base-Backbone interact. energy: 0.879 local terms energy: -308.442126 where: bonds (distance) C4'-P energy: -60.459 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -88.110 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1089.989104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.989104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.203240 (E_RNA) where: Base-Base interactions energy: -775.134 where: short stacking energy: -307.028 Base-Backbone interact. energy: -2.738 local terms energy: -326.330481 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -83.642 Dist. restrs. and SS energy: 14.214 (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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1483.875706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.875706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.068239 (E_RNA) where: Base-Base interactions energy: -1039.005 where: short stacking energy: -433.291 Base-Backbone interact. energy: -1.726 local terms energy: -445.336650 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -81.519 flat angles C4'-P-C4' energy: -92.659 flat angles P-C4'-P energy: -69.579 tors. eta vs tors. theta energy: -129.289 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: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1432.061596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.061596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.031926 (E_RNA) where: Base-Base interactions energy: -998.805 where: short stacking energy: -422.238 Base-Backbone interact. energy: 1.504 local terms energy: -437.730931 where: bonds (distance) C4'-P energy: -78.711 bonds (distance) P-C4' energy: -87.450 flat angles C4'-P-C4' energy: -84.541 flat angles P-C4'-P energy: -64.208 tors. eta vs tors. theta energy: -122.821 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: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1415.985333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.985333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.609701 (E_RNA) where: Base-Base interactions energy: -1005.220 where: short stacking energy: -405.507 Base-Backbone interact. energy: 1.625 local terms energy: -414.014787 where: bonds (distance) C4'-P energy: -72.703 bonds (distance) P-C4' energy: -66.469 flat angles C4'-P-C4' energy: -90.558 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -122.545 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1365.220914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.220914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.459257 (E_RNA) where: Base-Base interactions energy: -961.961 where: short stacking energy: -401.609 Base-Backbone interact. energy: 1.444 local terms energy: -405.941888 where: bonds (distance) C4'-P energy: -69.060 bonds (distance) P-C4' energy: -79.995 flat angles C4'-P-C4' energy: -84.521 flat angles P-C4'-P energy: -60.631 tors. eta vs tors. theta energy: -111.735 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1296.342506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.342506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.443658 (E_RNA) where: Base-Base interactions energy: -929.059 where: short stacking energy: -389.313 Base-Backbone interact. energy: 2.427 local terms energy: -375.811394 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -65.616 flat angles C4'-P-C4' energy: -81.289 flat angles P-C4'-P energy: -53.538 tors. eta vs tors. theta energy: -114.819 Dist. restrs. and SS energy: 6.101 (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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1254.723425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.723425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.910756 (E_RNA) where: Base-Base interactions energy: -896.201 where: short stacking energy: -359.811 Base-Backbone interact. energy: -3.784 local terms energy: -358.925829 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -72.179 flat angles C4'-P-C4' energy: -76.500 flat angles P-C4'-P energy: -59.064 tors. eta vs tors. theta energy: -95.209 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1230.038907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.038907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.126834 (E_RNA) where: Base-Base interactions energy: -894.482 where: short stacking energy: -368.484 Base-Backbone interact. energy: -0.305 local terms energy: -342.339656 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -76.064 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -108.960 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1154.319509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.319509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.182868 (E_RNA) where: Base-Base interactions energy: -842.642 where: short stacking energy: -339.315 Base-Backbone interact. energy: 2.477 local terms energy: -328.018110 where: bonds (distance) C4'-P energy: -59.132 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -73.178 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -89.742 Dist. restrs. and SS energy: 13.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1092.152701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.152701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.326243 (E_RNA) where: Base-Base interactions energy: -788.542 where: short stacking energy: -315.226 Base-Backbone interact. energy: 2.910 local terms energy: -317.694502 where: bonds (distance) C4'-P energy: -63.123 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -84.638 Dist. restrs. and SS energy: 11.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1039.951006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.951006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.960002 (E_RNA) where: Base-Base interactions energy: -748.772 where: short stacking energy: -301.169 Base-Backbone interact. energy: 4.053 local terms energy: -305.241518 where: bonds (distance) C4'-P energy: -62.574 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -66.621 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -80.191 Dist. restrs. and SS energy: 10.009 (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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1483.283836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.283836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.585839 (E_RNA) where: Base-Base interactions energy: -1048.297 where: short stacking energy: -429.324 Base-Backbone interact. energy: 4.937 local terms energy: -442.225658 where: bonds (distance) C4'-P energy: -72.616 bonds (distance) P-C4' energy: -79.858 flat angles C4'-P-C4' energy: -95.472 flat angles P-C4'-P energy: -63.610 tors. eta vs tors. theta energy: -130.670 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1459.576179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.576179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.128338 (E_RNA) where: Base-Base interactions energy: -1023.704 where: short stacking energy: -422.632 Base-Backbone interact. energy: -1.098 local terms energy: -435.325665 where: bonds (distance) C4'-P energy: -73.243 bonds (distance) P-C4' energy: -79.521 flat angles C4'-P-C4' energy: -94.988 flat angles P-C4'-P energy: -61.578 tors. eta vs tors. theta energy: -125.996 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1418.172771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.172771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.686875 (E_RNA) where: Base-Base interactions energy: -996.773 where: short stacking energy: -420.922 Base-Backbone interact. energy: -1.977 local terms energy: -421.937025 where: bonds (distance) C4'-P energy: -71.930 bonds (distance) P-C4' energy: -73.322 flat angles C4'-P-C4' energy: -88.270 flat angles P-C4'-P energy: -60.001 tors. eta vs tors. theta energy: -128.414 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1363.880747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.880747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.850056 (E_RNA) where: Base-Base interactions energy: -976.052 where: short stacking energy: -394.603 Base-Backbone interact. energy: 4.674 local terms energy: -394.471823 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -78.198 flat angles C4'-P-C4' energy: -86.411 flat angles P-C4'-P energy: -53.970 tors. eta vs tors. theta energy: -118.009 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: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1303.941136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.941136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.676547 (E_RNA) where: Base-Base interactions energy: -916.966 where: short stacking energy: -377.785 Base-Backbone interact. energy: -0.922 local terms energy: -390.788409 where: bonds (distance) C4'-P energy: -66.928 bonds (distance) P-C4' energy: -72.010 flat angles C4'-P-C4' energy: -82.244 flat angles P-C4'-P energy: -63.530 tors. eta vs tors. theta energy: -106.075 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1253.063967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.063967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.752530 (E_RNA) where: Base-Base interactions energy: -901.665 where: short stacking energy: -364.295 Base-Backbone interact. energy: 0.366 local terms energy: -355.453321 where: bonds (distance) C4'-P energy: -64.086 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -74.395 flat angles P-C4'-P energy: -49.310 tors. eta vs tors. theta energy: -99.122 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1223.379239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.379239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.303342 (E_RNA) where: Base-Base interactions energy: -894.428 where: short stacking energy: -373.455 Base-Backbone interact. energy: -0.711 local terms energy: -333.164392 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -72.580 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -104.743 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1175.246542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.246542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.406154 (E_RNA) where: Base-Base interactions energy: -837.930 where: short stacking energy: -356.170 Base-Backbone interact. energy: -4.400 local terms energy: -342.076371 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -64.919 flat angles C4'-P-C4' energy: -78.654 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -100.184 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1092.548470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.548470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.063109 (E_RNA) where: Base-Base interactions energy: -791.298 where: short stacking energy: -289.612 Base-Backbone interact. energy: 2.765 local terms energy: -313.529678 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -65.465 flat angles C4'-P-C4' energy: -74.363 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1052.692043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.692043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.011375 (E_RNA) where: Base-Base interactions energy: -765.000 where: short stacking energy: -295.139 Base-Backbone interact. energy: -2.587 local terms energy: -291.424436 where: bonds (distance) C4'-P energy: -63.042 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1477.628476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.628476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.395226 (E_RNA) where: Base-Base interactions energy: -1046.098 where: short stacking energy: -421.932 Base-Backbone interact. energy: 4.491 local terms energy: -437.788291 where: bonds (distance) C4'-P energy: -76.149 bonds (distance) P-C4' energy: -84.692 flat angles C4'-P-C4' energy: -88.650 flat angles P-C4'-P energy: -66.903 tors. eta vs tors. theta energy: -121.394 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1472.362822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.362822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.457540 (E_RNA) where: Base-Base interactions energy: -1050.184 where: short stacking energy: -418.376 Base-Backbone interact. energy: 3.283 local terms energy: -426.556951 where: bonds (distance) C4'-P energy: -77.937 bonds (distance) P-C4' energy: -76.440 flat angles C4'-P-C4' energy: -86.964 flat angles P-C4'-P energy: -62.052 tors. eta vs tors. theta energy: -123.164 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1410.778067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.778067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.770673 (E_RNA) where: Base-Base interactions energy: -1019.394 where: short stacking energy: -402.465 Base-Backbone interact. energy: 3.004 local terms energy: -396.380131 where: bonds (distance) C4'-P energy: -67.137 bonds (distance) P-C4' energy: -68.481 flat angles C4'-P-C4' energy: -79.807 flat angles P-C4'-P energy: -57.350 tors. eta vs tors. theta energy: -123.605 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1348.426812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.426812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.764527 (E_RNA) where: Base-Base interactions energy: -958.574 where: short stacking energy: -398.178 Base-Backbone interact. energy: -1.440 local terms energy: -389.751339 where: bonds (distance) C4'-P energy: -69.668 bonds (distance) P-C4' energy: -70.564 flat angles C4'-P-C4' energy: -87.552 flat angles P-C4'-P energy: -55.382 tors. eta vs tors. theta energy: -106.584 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1311.030409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.030409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.321170 (E_RNA) where: Base-Base interactions energy: -920.739 where: short stacking energy: -380.983 Base-Backbone interact. energy: -4.401 local terms energy: -389.181559 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -91.898 flat angles P-C4'-P energy: -60.759 tors. eta vs tors. theta energy: -110.349 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: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1285.899688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.899688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.336498 (E_RNA) where: Base-Base interactions energy: -914.054 where: short stacking energy: -368.084 Base-Backbone interact. energy: 0.289 local terms energy: -379.571825 where: bonds (distance) C4'-P energy: -71.194 bonds (distance) P-C4' energy: -66.587 flat angles C4'-P-C4' energy: -84.877 flat angles P-C4'-P energy: -57.041 tors. eta vs tors. theta energy: -99.872 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: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1220.506092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.506092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.077021 (E_RNA) where: Base-Base interactions energy: -864.664 where: short stacking energy: -345.888 Base-Backbone interact. energy: -1.405 local terms energy: -357.008340 where: bonds (distance) C4'-P energy: -69.487 bonds (distance) P-C4' energy: -66.108 flat angles C4'-P-C4' energy: -82.718 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -101.083 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1160.234581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.234581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.082824 (E_RNA) where: Base-Base interactions energy: -816.102 where: short stacking energy: -324.087 Base-Backbone interact. energy: -3.945 local terms energy: -352.036049 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -66.247 flat angles C4'-P-C4' energy: -75.434 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -94.127 Dist. restrs. and SS energy: 11.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1110.489750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.489750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.499726 (E_RNA) where: Base-Base interactions energy: -786.044 where: short stacking energy: -331.686 Base-Backbone interact. energy: -2.537 local terms energy: -330.918979 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -64.532 flat angles C4'-P-C4' energy: -71.659 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -88.666 Dist. restrs. and SS energy: 9.010 (S_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: 417 Temperature: 1.350000 Total energy: -1022.357475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.357475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.625588 (E_RNA) where: Base-Base interactions energy: -737.855 where: short stacking energy: -295.664 Base-Backbone interact. energy: -0.878 local terms energy: -289.892106 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -83.355 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1449.778313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.778313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.221319 (E_RNA) where: Base-Base interactions energy: -1021.710 where: short stacking energy: -435.330 Base-Backbone interact. energy: 3.234 local terms energy: -432.744621 where: bonds (distance) C4'-P energy: -82.797 bonds (distance) P-C4' energy: -74.978 flat angles C4'-P-C4' energy: -87.944 flat angles P-C4'-P energy: -62.371 tors. eta vs tors. theta energy: -124.654 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: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1461.234583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.234583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.677275 (E_RNA) where: Base-Base interactions energy: -1037.388 where: short stacking energy: -428.462 Base-Backbone interact. energy: 1.537 local terms energy: -425.825852 where: bonds (distance) C4'-P energy: -66.164 bonds (distance) P-C4' energy: -77.045 flat angles C4'-P-C4' energy: -88.991 flat angles P-C4'-P energy: -68.134 tors. eta vs tors. theta energy: -125.491 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1412.105016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.105016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.831180 (E_RNA) where: Base-Base interactions energy: -1003.470 where: short stacking energy: -415.081 Base-Backbone interact. energy: -1.950 local terms energy: -407.411550 where: bonds (distance) C4'-P energy: -74.267 bonds (distance) P-C4' energy: -68.301 flat angles C4'-P-C4' energy: -81.272 flat angles P-C4'-P energy: -57.650 tors. eta vs tors. theta energy: -125.922 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: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1397.949650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.949650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.744436 (E_RNA) where: Base-Base interactions energy: -978.533 where: short stacking energy: -413.707 Base-Backbone interact. energy: 4.426 local terms energy: -426.636955 where: bonds (distance) C4'-P energy: -71.108 bonds (distance) P-C4' energy: -76.855 flat angles C4'-P-C4' energy: -90.907 flat angles P-C4'-P energy: -59.172 tors. eta vs tors. theta energy: -128.595 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: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1314.628117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.628117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.101750 (E_RNA) where: Base-Base interactions energy: -920.996 where: short stacking energy: -358.691 Base-Backbone interact. energy: -1.664 local terms energy: -394.442157 where: bonds (distance) C4'-P energy: -76.310 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -92.857 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -107.642 Dist. restrs. and SS energy: 2.474 (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: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1278.739059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.739059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.282147 (E_RNA) where: Base-Base interactions energy: -909.029 where: short stacking energy: -375.324 Base-Backbone interact. energy: -2.896 local terms energy: -369.356503 where: bonds (distance) C4'-P energy: -63.721 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -88.216 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -110.331 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1236.375145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.375145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.359825 (E_RNA) where: Base-Base interactions energy: -864.717 where: short stacking energy: -342.526 Base-Backbone interact. energy: 3.527 local terms energy: -379.169892 where: bonds (distance) C4'-P energy: -65.435 bonds (distance) P-C4' energy: -74.363 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -61.507 tors. eta vs tors. theta energy: -100.922 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1148.051844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.051844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.912187 (E_RNA) where: Base-Base interactions energy: -822.640 where: short stacking energy: -331.330 Base-Backbone interact. energy: 7.035 local terms energy: -339.307833 where: bonds (distance) C4'-P energy: -59.310 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -70.926 flat angles P-C4'-P energy: -47.871 tors. eta vs tors. theta energy: -98.338 Dist. restrs. and SS energy: 6.860 (S_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: 418 Temperature: 1.300000 Total energy: -1131.333049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.333049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.661836 (E_RNA) where: Base-Base interactions energy: -816.672 where: short stacking energy: -319.223 Base-Backbone interact. energy: 7.638 local terms energy: -331.627066 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -97.394 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1054.802665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.802665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.850381 (E_RNA) where: Base-Base interactions energy: -756.047 where: short stacking energy: -307.461 Base-Backbone interact. energy: -1.931 local terms energy: -301.872932 where: bonds (distance) C4'-P energy: -59.145 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -71.160 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -75.255 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1483.588715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.588715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.592445 (E_RNA) where: Base-Base interactions energy: -1034.314 where: short stacking energy: -414.990 Base-Backbone interact. energy: -2.649 local terms energy: -449.629633 where: bonds (distance) C4'-P energy: -81.528 bonds (distance) P-C4' energy: -80.299 flat angles C4'-P-C4' energy: -92.876 flat angles P-C4'-P energy: -63.178 tors. eta vs tors. theta energy: -131.749 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1449.879090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.879090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.614374 (E_RNA) where: Base-Base interactions energy: -1009.957 where: short stacking energy: -416.737 Base-Backbone interact. energy: -3.645 local terms energy: -439.012795 where: bonds (distance) C4'-P energy: -79.616 bonds (distance) P-C4' energy: -87.564 flat angles C4'-P-C4' energy: -86.814 flat angles P-C4'-P energy: -68.112 tors. eta vs tors. theta energy: -116.908 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1421.821607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.821607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.478042 (E_RNA) where: Base-Base interactions energy: -1009.768 where: short stacking energy: -418.832 Base-Backbone interact. energy: -0.258 local terms energy: -413.452432 where: bonds (distance) C4'-P energy: -66.016 bonds (distance) P-C4' energy: -68.432 flat angles C4'-P-C4' energy: -93.068 flat angles P-C4'-P energy: -61.103 tors. eta vs tors. theta energy: -124.833 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1350.017380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.017380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.728682 (E_RNA) where: Base-Base interactions energy: -952.539 where: short stacking energy: -381.310 Base-Backbone interact. energy: 2.895 local terms energy: -403.085206 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -80.138 flat angles C4'-P-C4' energy: -79.841 flat angles P-C4'-P energy: -63.133 tors. eta vs tors. theta energy: -116.285 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1325.267655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.267655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.447001 (E_RNA) where: Base-Base interactions energy: -944.099 where: short stacking energy: -394.926 Base-Backbone interact. energy: 1.017 local terms energy: -386.365406 where: bonds (distance) C4'-P energy: -78.439 bonds (distance) P-C4' energy: -70.296 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -56.004 tors. eta vs tors. theta energy: -115.598 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1265.220360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.220360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.346423 (E_RNA) where: Base-Base interactions energy: -890.568 where: short stacking energy: -356.919 Base-Backbone interact. energy: -4.511 local terms energy: -373.267882 where: bonds (distance) C4'-P energy: -71.405 bonds (distance) P-C4' energy: -67.391 flat angles C4'-P-C4' energy: -83.996 flat angles P-C4'-P energy: -51.282 tors. eta vs tors. theta energy: -99.194 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1225.445447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.445447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.826098 (E_RNA) where: Base-Base interactions energy: -884.481 where: short stacking energy: -355.511 Base-Backbone interact. energy: 0.617 local terms energy: -347.962584 where: bonds (distance) C4'-P energy: -62.768 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -77.811 flat angles P-C4'-P energy: -54.275 tors. eta vs tors. theta energy: -92.201 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1138.074122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.074122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.225147 (E_RNA) where: Base-Base interactions energy: -847.362 where: short stacking energy: -328.467 Base-Backbone interact. energy: 7.507 local terms energy: -307.370090 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -71.072 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -84.664 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1130.787248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.787248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.273227 (E_RNA) where: Base-Base interactions energy: -836.451 where: short stacking energy: -328.001 Base-Backbone interact. energy: -4.828 local terms energy: -301.994099 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -45.077 tors. eta vs tors. theta energy: -93.788 Dist. restrs. and SS energy: 12.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1041.890478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.890478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.538652 (E_RNA) where: Base-Base interactions energy: -743.614 where: short stacking energy: -281.401 Base-Backbone interact. energy: -1.938 local terms energy: -304.987290 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -74.756 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1491.793454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.793454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.175220 (E_RNA) where: Base-Base interactions energy: -1035.859 where: short stacking energy: -425.268 Base-Backbone interact. energy: -1.169 local terms energy: -458.147493 where: bonds (distance) C4'-P energy: -74.175 bonds (distance) P-C4' energy: -88.699 flat angles C4'-P-C4' energy: -94.243 flat angles P-C4'-P energy: -70.181 tors. eta vs tors. theta energy: -130.850 Dist. restrs. and SS energy: 3.382 (S_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: 420 Temperature: 0.950000 Total energy: -1450.174299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.174299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.249532 (E_RNA) where: Base-Base interactions energy: -1028.631 where: short stacking energy: -424.967 Base-Backbone interact. energy: -2.779 local terms energy: -420.839536 where: bonds (distance) C4'-P energy: -62.683 bonds (distance) P-C4' energy: -79.308 flat angles C4'-P-C4' energy: -87.281 flat angles P-C4'-P energy: -64.583 tors. eta vs tors. theta energy: -126.984 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1424.451837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.451837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.283144 (E_RNA) where: Base-Base interactions energy: -1011.603 where: short stacking energy: -411.832 Base-Backbone interact. energy: -1.199 local terms energy: -412.481240 where: bonds (distance) C4'-P energy: -79.333 bonds (distance) P-C4' energy: -79.733 flat angles C4'-P-C4' energy: -82.628 flat angles P-C4'-P energy: -55.685 tors. eta vs tors. theta energy: -115.103 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1389.015949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.015949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.167644 (E_RNA) where: Base-Base interactions energy: -956.762 where: short stacking energy: -412.198 Base-Backbone interact. energy: -1.257 local terms energy: -435.148604 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -81.419 flat angles C4'-P-C4' energy: -95.517 flat angles P-C4'-P energy: -64.968 tors. eta vs tors. theta energy: -125.240 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1309.408740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.408740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.773165 (E_RNA) where: Base-Base interactions energy: -916.606 where: short stacking energy: -379.450 Base-Backbone interact. energy: 0.451 local terms energy: -395.617750 where: bonds (distance) C4'-P energy: -72.178 bonds (distance) P-C4' energy: -75.122 flat angles C4'-P-C4' energy: -82.778 flat angles P-C4'-P energy: -61.138 tors. eta vs tors. theta energy: -104.402 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: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1260.134878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.134878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.719492 (E_RNA) where: Base-Base interactions energy: -886.061 where: short stacking energy: -357.256 Base-Backbone interact. energy: 1.170 local terms energy: -378.827801 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -68.172 flat angles C4'-P-C4' energy: -83.453 flat angles P-C4'-P energy: -59.031 tors. eta vs tors. theta energy: -104.752 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1184.182644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.182644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.289784 (E_RNA) where: Base-Base interactions energy: -845.719 where: short stacking energy: -340.675 Base-Backbone interact. energy: 8.746 local terms energy: -355.317573 where: bonds (distance) C4'-P energy: -68.696 bonds (distance) P-C4' energy: -71.122 flat angles C4'-P-C4' energy: -72.644 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -96.753 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1158.328700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.328700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.342194 (E_RNA) where: Base-Base interactions energy: -836.550 where: short stacking energy: -330.773 Base-Backbone interact. energy: -0.845 local terms energy: -333.947527 where: bonds (distance) C4'-P energy: -60.566 bonds (distance) P-C4' energy: -62.946 flat angles C4'-P-C4' energy: -80.693 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -92.136 Dist. restrs. and SS energy: 13.013 (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: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1108.815665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.815665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.724126 (E_RNA) where: Base-Base interactions energy: -784.374 where: short stacking energy: -322.894 Base-Backbone interact. energy: 8.534 local terms energy: -343.884611 where: bonds (distance) C4'-P energy: -69.901 bonds (distance) P-C4' energy: -65.536 flat angles C4'-P-C4' energy: -74.613 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -94.567 Dist. restrs. and SS energy: 10.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1071.149170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.149170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.832854 (E_RNA) where: Base-Base interactions energy: -752.096 where: short stacking energy: -296.150 Base-Backbone interact. energy: -2.391 local terms energy: -323.345577 where: bonds (distance) C4'-P energy: -62.520 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -92.614 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: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1492.727452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.727452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.602007 (E_RNA) where: Base-Base interactions energy: -1064.307 where: short stacking energy: -440.579 Base-Backbone interact. energy: 3.778 local terms energy: -436.073069 where: bonds (distance) C4'-P energy: -69.666 bonds (distance) P-C4' energy: -78.582 flat angles C4'-P-C4' energy: -90.899 flat angles P-C4'-P energy: -61.587 tors. eta vs tors. theta energy: -135.340 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1443.288791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.288791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.911908 (E_RNA) where: Base-Base interactions energy: -1006.057 where: short stacking energy: -403.883 Base-Backbone interact. energy: -0.987 local terms energy: -436.868235 where: bonds (distance) C4'-P energy: -81.086 bonds (distance) P-C4' energy: -78.823 flat angles C4'-P-C4' energy: -96.292 flat angles P-C4'-P energy: -55.446 tors. eta vs tors. theta energy: -125.221 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1426.438620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.438620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.765106 (E_RNA) where: Base-Base interactions energy: -1007.448 where: short stacking energy: -418.453 Base-Backbone interact. energy: -0.879 local terms energy: -421.437702 where: bonds (distance) C4'-P energy: -67.576 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -99.633 flat angles P-C4'-P energy: -61.929 tors. eta vs tors. theta energy: -122.804 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1381.776203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.776203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.678153 (E_RNA) where: Base-Base interactions energy: -968.419 where: short stacking energy: -389.721 Base-Backbone interact. energy: 1.471 local terms energy: -419.730407 where: bonds (distance) C4'-P energy: -78.570 bonds (distance) P-C4' energy: -73.795 flat angles C4'-P-C4' energy: -87.084 flat angles P-C4'-P energy: -62.202 tors. eta vs tors. theta energy: -118.080 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1305.384802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.384802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.622488 (E_RNA) where: Base-Base interactions energy: -928.950 where: short stacking energy: -385.610 Base-Backbone interact. energy: -1.022 local terms energy: -379.651120 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -74.945 flat angles C4'-P-C4' energy: -81.998 flat angles P-C4'-P energy: -58.828 tors. eta vs tors. theta energy: -107.641 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: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1279.818247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.818247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.631913 (E_RNA) where: Base-Base interactions energy: -900.074 where: short stacking energy: -360.979 Base-Backbone interact. energy: -0.425 local terms energy: -383.132931 where: bonds (distance) C4'-P energy: -70.456 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -84.093 flat angles P-C4'-P energy: -65.979 tors. eta vs tors. theta energy: -99.150 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1238.414345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.414345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.102712 (E_RNA) where: Base-Base interactions energy: -867.065 where: short stacking energy: -352.276 Base-Backbone interact. energy: -0.545 local terms energy: -378.493030 where: bonds (distance) C4'-P energy: -68.098 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -83.924 flat angles P-C4'-P energy: -53.089 tors. eta vs tors. theta energy: -104.995 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1172.193369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.193369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.945842 (E_RNA) where: Base-Base interactions energy: -829.163 where: short stacking energy: -329.996 Base-Backbone interact. energy: -1.626 local terms energy: -347.156909 where: bonds (distance) C4'-P energy: -63.308 bonds (distance) P-C4' energy: -75.901 flat angles C4'-P-C4' energy: -69.983 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -94.028 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1121.136779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.136779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.213361 (E_RNA) where: Base-Base interactions energy: -768.948 where: short stacking energy: -310.609 Base-Backbone interact. energy: -0.502 local terms energy: -360.762788 where: bonds (distance) C4'-P energy: -69.526 bonds (distance) P-C4' energy: -66.384 flat angles C4'-P-C4' energy: -85.901 flat angles P-C4'-P energy: -52.485 tors. eta vs tors. theta energy: -86.467 Dist. restrs. and SS energy: 9.077 (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: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1052.967880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.967880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.528607 (E_RNA) where: Base-Base interactions energy: -730.345 where: short stacking energy: -287.690 Base-Backbone interact. energy: -0.617 local terms energy: -335.566891 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -73.295 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -87.309 Dist. restrs. and SS energy: 13.561 (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: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1499.937836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.937836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.065823 (E_RNA) where: Base-Base interactions energy: -1065.277 where: short stacking energy: -440.532 Base-Backbone interact. energy: 4.329 local terms energy: -443.117719 where: bonds (distance) C4'-P energy: -83.202 bonds (distance) P-C4' energy: -79.443 flat angles C4'-P-C4' energy: -93.744 flat angles P-C4'-P energy: -60.317 tors. eta vs tors. theta energy: -126.411 Dist. restrs. and SS energy: 4.128 (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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1453.296585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.296585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.186279 (E_RNA) where: Base-Base interactions energy: -1010.166 where: short stacking energy: -430.603 Base-Backbone interact. energy: 2.326 local terms energy: -446.346104 where: bonds (distance) C4'-P energy: -76.164 bonds (distance) P-C4' energy: -78.177 flat angles C4'-P-C4' energy: -92.659 flat angles P-C4'-P energy: -72.183 tors. eta vs tors. theta energy: -127.162 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1405.049863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.049863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.847969 (E_RNA) where: Base-Base interactions energy: -993.071 where: short stacking energy: -424.360 Base-Backbone interact. energy: -1.937 local terms energy: -410.839762 where: bonds (distance) C4'-P energy: -71.878 bonds (distance) P-C4' energy: -74.503 flat angles C4'-P-C4' energy: -78.139 flat angles P-C4'-P energy: -59.756 tors. eta vs tors. theta energy: -126.564 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1354.323795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.323795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.455332 (E_RNA) where: Base-Base interactions energy: -962.480 where: short stacking energy: -394.558 Base-Backbone interact. energy: -1.914 local terms energy: -393.061136 where: bonds (distance) C4'-P energy: -81.220 bonds (distance) P-C4' energy: -71.977 flat angles C4'-P-C4' energy: -85.480 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -113.732 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1307.840041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.840041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.494297 (E_RNA) where: Base-Base interactions energy: -944.737 where: short stacking energy: -386.471 Base-Backbone interact. energy: -3.462 local terms energy: -362.294769 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -64.401 flat angles C4'-P-C4' energy: -82.503 flat angles P-C4'-P energy: -60.232 tors. eta vs tors. theta energy: -101.390 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1265.906791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.906791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.914440 (E_RNA) where: Base-Base interactions energy: -910.249 where: short stacking energy: -363.506 Base-Backbone interact. energy: -0.900 local terms energy: -356.764993 where: bonds (distance) C4'-P energy: -65.573 bonds (distance) P-C4' energy: -61.836 flat angles C4'-P-C4' energy: -77.054 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -105.128 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1230.720524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.720524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.791507 (E_RNA) where: Base-Base interactions energy: -879.330 where: short stacking energy: -353.316 Base-Backbone interact. energy: 4.317 local terms energy: -360.778587 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -79.993 flat angles P-C4'-P energy: -54.041 tors. eta vs tors. theta energy: -94.442 Dist. restrs. and SS energy: 5.071 (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: 422 Temperature: 1.250000 Total energy: -1174.493370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.493370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.732185 (E_RNA) where: Base-Base interactions energy: -849.590 where: short stacking energy: -342.815 Base-Backbone interact. energy: -0.948 local terms energy: -336.194626 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -68.529 flat angles C4'-P-C4' energy: -82.607 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -89.596 Dist. restrs. and SS energy: 12.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1111.094772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.094772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.146457 (E_RNA) where: Base-Base interactions energy: -792.329 where: short stacking energy: -312.688 Base-Backbone interact. energy: -1.635 local terms energy: -328.181792 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -63.285 flat angles C4'-P-C4' energy: -75.886 flat angles P-C4'-P energy: -50.248 tors. eta vs tors. theta energy: -83.785 Dist. restrs. and SS energy: 11.052 (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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1096.318455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.318455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.593915 (E_RNA) where: Base-Base interactions energy: -782.655 where: short stacking energy: -321.751 Base-Backbone interact. energy: 0.718 local terms energy: -320.656961 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -68.771 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -87.922 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1475.058637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.058637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.926621 (E_RNA) where: Base-Base interactions energy: -1019.581 where: short stacking energy: -428.351 Base-Backbone interact. energy: 0.039 local terms energy: -459.384717 where: bonds (distance) C4'-P energy: -75.379 bonds (distance) P-C4' energy: -87.033 flat angles C4'-P-C4' energy: -95.355 flat angles P-C4'-P energy: -66.596 tors. eta vs tors. theta energy: -135.021 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1439.545861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.545861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.195017 (E_RNA) where: Base-Base interactions energy: -1014.436 where: short stacking energy: -424.670 Base-Backbone interact. energy: 0.417 local terms energy: -426.175496 where: bonds (distance) C4'-P energy: -81.653 bonds (distance) P-C4' energy: -70.454 flat angles C4'-P-C4' energy: -92.012 flat angles P-C4'-P energy: -56.029 tors. eta vs tors. theta energy: -126.028 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: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1404.320795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.320795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.578713 (E_RNA) where: Base-Base interactions energy: -1001.722 where: short stacking energy: -409.063 Base-Backbone interact. energy: 1.020 local terms energy: -408.876167 where: bonds (distance) C4'-P energy: -77.211 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -82.742 flat angles P-C4'-P energy: -62.650 tors. eta vs tors. theta energy: -121.641 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1360.471887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.471887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.955811 (E_RNA) where: Base-Base interactions energy: -964.547 where: short stacking energy: -404.999 Base-Backbone interact. energy: 1.360 local terms energy: -399.768865 where: bonds (distance) C4'-P energy: -70.888 bonds (distance) P-C4' energy: -71.729 flat angles C4'-P-C4' energy: -75.852 flat angles P-C4'-P energy: -63.693 tors. eta vs tors. theta energy: -117.607 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1314.662561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.662561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.695020 (E_RNA) where: Base-Base interactions energy: -931.005 where: short stacking energy: -361.882 Base-Backbone interact. energy: -1.894 local terms energy: -384.796344 where: bonds (distance) C4'-P energy: -67.759 bonds (distance) P-C4' energy: -73.028 flat angles C4'-P-C4' energy: -79.771 flat angles P-C4'-P energy: -54.345 tors. eta vs tors. theta energy: -109.892 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1275.268054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.268054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.080588 (E_RNA) where: Base-Base interactions energy: -907.680 where: short stacking energy: -371.651 Base-Backbone interact. energy: 1.266 local terms energy: -371.666528 where: bonds (distance) C4'-P energy: -70.124 bonds (distance) P-C4' energy: -74.458 flat angles C4'-P-C4' energy: -76.423 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -103.530 Dist. restrs. and SS energy: 2.813 (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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1245.361910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.361910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.299732 (E_RNA) where: Base-Base interactions energy: -880.736 where: short stacking energy: -349.656 Base-Backbone interact. energy: -0.047 local terms energy: -366.517714 where: bonds (distance) C4'-P energy: -73.718 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -81.184 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -109.449 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1123.677500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.677500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.137617 (E_RNA) where: Base-Base interactions energy: -812.877 where: short stacking energy: -303.721 Base-Backbone interact. energy: 0.227 local terms energy: -324.487312 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -76.867 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -82.519 Dist. restrs. and SS energy: 13.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1151.466543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.466543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.196772 (E_RNA) where: Base-Base interactions energy: -826.398 where: short stacking energy: -340.297 Base-Backbone interact. energy: 4.930 local terms energy: -339.728484 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -67.477 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: -103.317 Dist. restrs. and SS energy: 9.730 (S_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: -1102.709670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.709670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.149382 (E_RNA) where: Base-Base interactions energy: -760.779 where: short stacking energy: -282.656 Base-Backbone interact. energy: -1.764 local terms energy: -348.606351 where: bonds (distance) C4'-P energy: -75.956 bonds (distance) P-C4' energy: -73.712 flat angles C4'-P-C4' energy: -69.331 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -86.669 Dist. restrs. and SS energy: 8.440 (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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1483.385747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.385747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.875750 (E_RNA) where: Base-Base interactions energy: -1028.578 where: short stacking energy: -442.615 Base-Backbone interact. energy: 2.678 local terms energy: -459.975381 where: bonds (distance) C4'-P energy: -84.790 bonds (distance) P-C4' energy: -84.957 flat angles C4'-P-C4' energy: -90.069 flat angles P-C4'-P energy: -66.619 tors. eta vs tors. theta energy: -133.540 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1450.200249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.200249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.057485 (E_RNA) where: Base-Base interactions energy: -1013.403 where: short stacking energy: -411.863 Base-Backbone interact. energy: -2.445 local terms energy: -435.208735 where: bonds (distance) C4'-P energy: -77.207 bonds (distance) P-C4' energy: -75.073 flat angles C4'-P-C4' energy: -91.559 flat angles P-C4'-P energy: -69.207 tors. eta vs tors. theta energy: -122.163 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1379.509647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.509647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.102469 (E_RNA) where: Base-Base interactions energy: -971.253 where: short stacking energy: -404.209 Base-Backbone interact. energy: -1.598 local terms energy: -410.250998 where: bonds (distance) C4'-P energy: -63.076 bonds (distance) P-C4' energy: -88.844 flat angles C4'-P-C4' energy: -83.269 flat angles P-C4'-P energy: -55.978 tors. eta vs tors. theta energy: -119.084 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1372.452603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.452603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.580457 (E_RNA) where: Base-Base interactions energy: -960.001 where: short stacking energy: -399.410 Base-Backbone interact. energy: -1.103 local terms energy: -413.476463 where: bonds (distance) C4'-P energy: -84.609 bonds (distance) P-C4' energy: -75.712 flat angles C4'-P-C4' energy: -85.461 flat angles P-C4'-P energy: -49.181 tors. eta vs tors. theta energy: -118.514 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1300.848128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.848128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.378268 (E_RNA) where: Base-Base interactions energy: -925.331 where: short stacking energy: -388.274 Base-Backbone interact. energy: -0.072 local terms energy: -382.975469 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -72.171 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -55.083 tors. eta vs tors. theta energy: -113.486 Dist. restrs. and SS energy: 7.530 (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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1242.556760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.556760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.007174 (E_RNA) where: Base-Base interactions energy: -893.842 where: short stacking energy: -347.945 Base-Backbone interact. energy: 4.396 local terms energy: -356.561980 where: bonds (distance) C4'-P energy: -62.395 bonds (distance) P-C4' energy: -68.135 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -56.107 tors. eta vs tors. theta energy: -101.601 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: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1221.233879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.233879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.467773 (E_RNA) where: Base-Base interactions energy: -867.796 where: short stacking energy: -350.884 Base-Backbone interact. energy: 5.494 local terms energy: -364.165937 where: bonds (distance) C4'-P energy: -63.763 bonds (distance) P-C4' energy: -71.607 flat angles C4'-P-C4' energy: -79.578 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -104.601 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1147.392852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.392852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.992799 (E_RNA) where: Base-Base interactions energy: -806.896 where: short stacking energy: -313.796 Base-Backbone interact. energy: 3.884 local terms energy: -352.980148 where: bonds (distance) C4'-P energy: -73.524 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -76.319 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -89.673 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1133.719245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.719245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.656127 (E_RNA) where: Base-Base interactions energy: -807.121 where: short stacking energy: -324.250 Base-Backbone interact. energy: 1.542 local terms energy: -341.076635 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -86.715 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -93.715 Dist. restrs. and SS energy: 12.937 (S_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: 424 Temperature: 1.350000 Total energy: -1059.493921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.493921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.635097 (E_RNA) where: Base-Base interactions energy: -757.076 where: short stacking energy: -300.865 Base-Backbone interact. energy: 1.678 local terms energy: -317.236648 where: bonds (distance) C4'-P energy: -62.671 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: 13.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1480.516347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.516347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.365697 (E_RNA) where: Base-Base interactions energy: -1049.942 where: short stacking energy: -435.776 Base-Backbone interact. energy: -1.599 local terms energy: -430.823859 where: bonds (distance) C4'-P energy: -74.915 bonds (distance) P-C4' energy: -74.037 flat angles C4'-P-C4' energy: -90.638 flat angles P-C4'-P energy: -64.399 tors. eta vs tors. theta energy: -126.836 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: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1440.122358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.122358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.196281 (E_RNA) where: Base-Base interactions energy: -1015.541 where: short stacking energy: -414.773 Base-Backbone interact. energy: 2.762 local terms energy: -428.417245 where: bonds (distance) C4'-P energy: -74.221 bonds (distance) P-C4' energy: -76.545 flat angles C4'-P-C4' energy: -94.866 flat angles P-C4'-P energy: -60.643 tors. eta vs tors. theta energy: -122.142 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1417.877413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.877413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.236926 (E_RNA) where: Base-Base interactions energy: -992.094 where: short stacking energy: -409.120 Base-Backbone interact. energy: -2.964 local terms energy: -424.178890 where: bonds (distance) C4'-P energy: -74.667 bonds (distance) P-C4' energy: -84.945 flat angles C4'-P-C4' energy: -85.804 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -131.271 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: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1404.701622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.701622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.887101 (E_RNA) where: Base-Base interactions energy: -1004.156 where: short stacking energy: -409.857 Base-Backbone interact. energy: -1.884 local terms energy: -400.846953 where: bonds (distance) C4'-P energy: -68.607 bonds (distance) P-C4' energy: -72.235 flat angles C4'-P-C4' energy: -80.228 flat angles P-C4'-P energy: -56.877 tors. eta vs tors. theta energy: -122.899 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: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1325.315912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.315912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.570340 (E_RNA) where: Base-Base interactions energy: -939.366 where: short stacking energy: -377.928 Base-Backbone interact. energy: 2.402 local terms energy: -391.605707 where: bonds (distance) C4'-P energy: -71.928 bonds (distance) P-C4' energy: -75.519 flat angles C4'-P-C4' energy: -84.496 flat angles P-C4'-P energy: -53.068 tors. eta vs tors. theta energy: -106.595 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: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1254.763154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.763154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.068973 (E_RNA) where: Base-Base interactions energy: -888.199 where: short stacking energy: -363.524 Base-Backbone interact. energy: -2.163 local terms energy: -365.707526 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -77.430 flat angles C4'-P-C4' energy: -80.181 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -94.240 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1232.226363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.226363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.249131 (E_RNA) where: Base-Base interactions energy: -878.658 where: short stacking energy: -359.613 Base-Backbone interact. energy: -0.041 local terms energy: -361.549923 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -67.059 flat angles C4'-P-C4' energy: -83.248 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -99.736 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1211.442722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.442722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.940890 (E_RNA) where: Base-Base interactions energy: -866.218 where: short stacking energy: -349.775 Base-Backbone interact. energy: -1.953 local terms energy: -350.769512 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -66.781 flat angles C4'-P-C4' energy: -73.423 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -99.580 Dist. restrs. and SS energy: 7.498 (S_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: 425 Temperature: 1.300000 Total energy: -1072.029281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.029281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.777286 (E_RNA) where: Base-Base interactions energy: -746.067 where: short stacking energy: -289.014 Base-Backbone interact. energy: -1.935 local terms energy: -334.775520 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -66.031 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -51.439 tors. eta vs tors. theta energy: -83.928 Dist. restrs. and SS energy: 10.748 (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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1049.074771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.074771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.665958 (E_RNA) where: Base-Base interactions energy: -745.473 where: short stacking energy: -293.651 Base-Backbone interact. energy: 2.965 local terms energy: -314.158187 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -86.060 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1489.765134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.765134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.071551 (E_RNA) where: Base-Base interactions energy: -1041.827 where: short stacking energy: -431.321 Base-Backbone interact. energy: 1.236 local terms energy: -451.480922 where: bonds (distance) C4'-P energy: -75.035 bonds (distance) P-C4' energy: -89.109 flat angles C4'-P-C4' energy: -93.235 flat angles P-C4'-P energy: -59.760 tors. eta vs tors. theta energy: -134.343 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1424.576466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.576466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.834057 (E_RNA) where: Base-Base interactions energy: -1004.196 where: short stacking energy: -413.027 Base-Backbone interact. energy: -3.673 local terms energy: -417.965089 where: bonds (distance) C4'-P energy: -72.061 bonds (distance) P-C4' energy: -72.632 flat angles C4'-P-C4' energy: -91.645 flat angles P-C4'-P energy: -62.042 tors. eta vs tors. theta energy: -119.585 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1433.589982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.589982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.064327 (E_RNA) where: Base-Base interactions energy: -1021.853 where: short stacking energy: -426.064 Base-Backbone interact. energy: 7.724 local terms energy: -421.935487 where: bonds (distance) C4'-P energy: -79.629 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -88.656 flat angles P-C4'-P energy: -59.905 tors. eta vs tors. theta energy: -123.451 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1403.180786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.180786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.924514 (E_RNA) where: Base-Base interactions energy: -996.361 where: short stacking energy: -417.875 Base-Backbone interact. energy: -2.279 local terms energy: -405.284366 where: bonds (distance) C4'-P energy: -68.460 bonds (distance) P-C4' energy: -76.025 flat angles C4'-P-C4' energy: -77.491 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -122.630 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1301.274238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.274238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.938149 (E_RNA) where: Base-Base interactions energy: -941.463 where: short stacking energy: -384.511 Base-Backbone interact. energy: -1.036 local terms energy: -362.439125 where: bonds (distance) C4'-P energy: -65.110 bonds (distance) P-C4' energy: -66.168 flat angles C4'-P-C4' energy: -78.693 flat angles P-C4'-P energy: -55.269 tors. eta vs tors. theta energy: -97.200 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1263.672645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.672645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.858201 (E_RNA) where: Base-Base interactions energy: -882.924 where: short stacking energy: -366.386 Base-Backbone interact. energy: -2.039 local terms energy: -382.894651 where: bonds (distance) C4'-P energy: -74.688 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -77.588 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -110.897 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1239.317078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.317078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.315214 (E_RNA) where: Base-Base interactions energy: -874.514 where: short stacking energy: -357.418 Base-Backbone interact. energy: 1.045 local terms energy: -372.845632 where: bonds (distance) C4'-P energy: -69.216 bonds (distance) P-C4' energy: -72.086 flat angles C4'-P-C4' energy: -81.124 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -104.663 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1207.824480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.824480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.332020 (E_RNA) where: Base-Base interactions energy: -848.358 where: short stacking energy: -347.447 Base-Backbone interact. energy: 6.295 local terms energy: -369.268890 where: bonds (distance) C4'-P energy: -66.246 bonds (distance) P-C4' energy: -73.187 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -100.362 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1068.078242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.078242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.026389 (E_RNA) where: Base-Base interactions energy: -759.913 where: short stacking energy: -303.308 Base-Backbone interact. energy: 3.473 local terms energy: -319.585906 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -71.833 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -84.672 Dist. restrs. and SS energy: 7.948 (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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1062.612995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.612995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.053450 (E_RNA) where: Base-Base interactions energy: -765.351 where: short stacking energy: -283.127 Base-Backbone interact. energy: 1.344 local terms energy: -308.046070 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -61.278 flat angles C4'-P-C4' energy: -74.297 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -88.689 Dist. restrs. and SS energy: 9.440 (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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1478.072114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.072114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.861819 (E_RNA) where: Base-Base interactions energy: -1032.574 where: short stacking energy: -429.825 Base-Backbone interact. energy: 0.555 local terms energy: -449.842899 where: bonds (distance) C4'-P energy: -85.722 bonds (distance) P-C4' energy: -76.687 flat angles C4'-P-C4' energy: -95.677 flat angles P-C4'-P energy: -62.803 tors. eta vs tors. theta energy: -128.954 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1448.242958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.242958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.315365 (E_RNA) where: Base-Base interactions energy: -1009.785 where: short stacking energy: -413.272 Base-Backbone interact. energy: 5.064 local terms energy: -445.594060 where: bonds (distance) C4'-P energy: -84.065 bonds (distance) P-C4' energy: -85.046 flat angles C4'-P-C4' energy: -89.842 flat angles P-C4'-P energy: -62.403 tors. eta vs tors. theta energy: -124.237 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1405.859486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.859486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.142500 (E_RNA) where: Base-Base interactions energy: -1000.004 where: short stacking energy: -404.729 Base-Backbone interact. energy: 0.724 local terms energy: -409.862292 where: bonds (distance) C4'-P energy: -75.043 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -83.756 flat angles P-C4'-P energy: -59.605 tors. eta vs tors. theta energy: -115.442 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1380.717449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.717449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.727307 (E_RNA) where: Base-Base interactions energy: -995.053 where: short stacking energy: -410.209 Base-Backbone interact. energy: -2.838 local terms energy: -383.836271 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -71.390 flat angles C4'-P-C4' energy: -81.375 flat angles P-C4'-P energy: -62.601 tors. eta vs tors. theta energy: -115.337 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1317.518413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.518413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.798528 (E_RNA) where: Base-Base interactions energy: -924.463 where: short stacking energy: -366.087 Base-Backbone interact. energy: 1.910 local terms energy: -397.244736 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -75.916 flat angles C4'-P-C4' energy: -85.890 flat angles P-C4'-P energy: -58.396 tors. eta vs tors. theta energy: -111.528 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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1261.406539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.406539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.345248 (E_RNA) where: Base-Base interactions energy: -885.299 where: short stacking energy: -358.486 Base-Backbone interact. energy: -3.861 local terms energy: -378.185803 where: bonds (distance) C4'-P energy: -78.208 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -105.131 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1227.519445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.519445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.569316 (E_RNA) where: Base-Base interactions energy: -862.782 where: short stacking energy: -361.937 Base-Backbone interact. energy: -1.220 local terms energy: -373.567078 where: bonds (distance) C4'-P energy: -61.137 bonds (distance) P-C4' energy: -64.565 flat angles C4'-P-C4' energy: -82.890 flat angles P-C4'-P energy: -61.315 tors. eta vs tors. theta energy: -103.660 Dist. restrs. and SS energy: 10.050 (S_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: 427 Temperature: 1.250000 Total energy: -1203.615757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.615757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.203849 (E_RNA) where: Base-Base interactions energy: -877.715 where: short stacking energy: -374.209 Base-Backbone interact. energy: -0.203 local terms energy: -337.286028 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -76.088 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -100.361 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1103.439521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.439521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.269830 (E_RNA) where: Base-Base interactions energy: -798.165 where: short stacking energy: -312.176 Base-Backbone interact. energy: 1.300 local terms energy: -316.404316 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -62.490 flat angles C4'-P-C4' energy: -70.426 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -84.472 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1041.141870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.141870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.535035 (E_RNA) where: Base-Base interactions energy: -749.991 where: short stacking energy: -302.804 Base-Backbone interact. energy: -2.229 local terms energy: -305.314285 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -82.416 Dist. restrs. and SS energy: 16.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1479.778248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.778248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.286080 (E_RNA) where: Base-Base interactions energy: -1049.185 where: short stacking energy: -423.390 Base-Backbone interact. energy: -1.868 local terms energy: -431.232390 where: bonds (distance) C4'-P energy: -79.175 bonds (distance) P-C4' energy: -84.847 flat angles C4'-P-C4' energy: -90.457 flat angles P-C4'-P energy: -50.479 tors. eta vs tors. theta energy: -126.275 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1422.238344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.238344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.905939 (E_RNA) where: Base-Base interactions energy: -1020.204 where: short stacking energy: -405.276 Base-Backbone interact. energy: -1.152 local terms energy: -402.550060 where: bonds (distance) C4'-P energy: -68.279 bonds (distance) P-C4' energy: -82.147 flat angles C4'-P-C4' energy: -81.075 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -121.133 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: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1389.213301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.213301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.031216 (E_RNA) where: Base-Base interactions energy: -992.306 where: short stacking energy: -415.112 Base-Backbone interact. energy: -1.353 local terms energy: -399.373029 where: bonds (distance) C4'-P energy: -73.795 bonds (distance) P-C4' energy: -74.816 flat angles C4'-P-C4' energy: -89.754 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -111.974 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1376.842521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.842521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.885726 (E_RNA) where: Base-Base interactions energy: -985.701 where: short stacking energy: -400.134 Base-Backbone interact. energy: -0.859 local terms energy: -395.325409 where: bonds (distance) C4'-P energy: -73.754 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -84.662 flat angles P-C4'-P energy: -56.207 tors. eta vs tors. theta energy: -117.759 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1319.888169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.888169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.254955 (E_RNA) where: Base-Base interactions energy: -946.564 where: short stacking energy: -394.101 Base-Backbone interact. energy: -3.421 local terms energy: -373.270604 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -69.782 flat angles C4'-P-C4' energy: -82.325 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -105.997 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1258.045956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.045956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.060326 (E_RNA) where: Base-Base interactions energy: -895.071 where: short stacking energy: -367.360 Base-Backbone interact. energy: -0.386 local terms energy: -365.603003 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -76.820 flat angles C4'-P-C4' energy: -83.355 flat angles P-C4'-P energy: -53.827 tors. eta vs tors. theta energy: -92.683 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1163.896300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.896300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.131237 (E_RNA) where: Base-Base interactions energy: -820.952 where: short stacking energy: -329.434 Base-Backbone interact. energy: 7.962 local terms energy: -364.141302 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -71.000 flat angles C4'-P-C4' energy: -80.807 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -101.247 Dist. restrs. and SS energy: 13.235 (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: 428 Temperature: 1.250000 Total energy: -1185.462187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.462187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.696792 (E_RNA) where: Base-Base interactions energy: -857.882 where: short stacking energy: -355.704 Base-Backbone interact. energy: -2.013 local terms energy: -333.801828 where: bonds (distance) C4'-P energy: -63.103 bonds (distance) P-C4' energy: -65.166 flat angles C4'-P-C4' energy: -73.551 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -93.606 Dist. restrs. and SS energy: 8.235 (S_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: 428 Temperature: 1.300000 Total energy: -1144.971189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.971189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.444704 (E_RNA) where: Base-Base interactions energy: -817.138 where: short stacking energy: -340.929 Base-Backbone interact. energy: -2.779 local terms energy: -332.527289 where: bonds (distance) C4'-P energy: -69.076 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -75.637 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -90.992 Dist. restrs. and SS energy: 7.474 (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: 428 Temperature: 1.350000 Total energy: -1012.903600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.903600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.297749 (E_RNA) where: Base-Base interactions energy: -709.868 where: short stacking energy: -290.005 Base-Backbone interact. energy: 0.038 local terms energy: -316.467408 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -80.460 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 13.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1482.028654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.028654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.997648 (E_RNA) where: Base-Base interactions energy: -1040.632 where: short stacking energy: -433.970 Base-Backbone interact. energy: -2.730 local terms energy: -440.635445 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -77.678 flat angles C4'-P-C4' energy: -94.286 flat angles P-C4'-P energy: -72.814 tors. eta vs tors. theta energy: -126.185 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: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1439.216548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.216548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.680765 (E_RNA) where: Base-Base interactions energy: -1014.742 where: short stacking energy: -414.304 Base-Backbone interact. energy: -1.820 local terms energy: -424.118368 where: bonds (distance) C4'-P energy: -77.778 bonds (distance) P-C4' energy: -84.491 flat angles C4'-P-C4' energy: -88.408 flat angles P-C4'-P energy: -53.202 tors. eta vs tors. theta energy: -120.239 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1410.138806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.138806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.666286 (E_RNA) where: Base-Base interactions energy: -986.858 where: short stacking energy: -405.388 Base-Backbone interact. energy: -0.070 local terms energy: -427.737821 where: bonds (distance) C4'-P energy: -75.210 bonds (distance) P-C4' energy: -76.705 flat angles C4'-P-C4' energy: -95.672 flat angles P-C4'-P energy: -60.177 tors. eta vs tors. theta energy: -119.973 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1349.244182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.244182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.044010 (E_RNA) where: Base-Base interactions energy: -972.640 where: short stacking energy: -397.369 Base-Backbone interact. energy: -1.317 local terms energy: -379.087389 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -85.506 flat angles P-C4'-P energy: -49.141 tors. eta vs tors. theta energy: -113.516 Dist. restrs. and SS energy: 3.800 (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: 429 Temperature: 1.100000 Total energy: -1347.560369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.560369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.465632 (E_RNA) where: Base-Base interactions energy: -957.967 where: short stacking energy: -393.883 Base-Backbone interact. energy: -3.013 local terms energy: -387.485728 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -81.403 flat angles P-C4'-P energy: -57.702 tors. eta vs tors. theta energy: -114.218 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1268.129790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.129790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.317092 (E_RNA) where: Base-Base interactions energy: -876.456 where: short stacking energy: -373.584 Base-Backbone interact. energy: -1.803 local terms energy: -394.058037 where: bonds (distance) C4'-P energy: -72.169 bonds (distance) P-C4' energy: -74.191 flat angles C4'-P-C4' energy: -82.913 flat angles P-C4'-P energy: -55.798 tors. eta vs tors. theta energy: -108.987 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1164.026208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.026208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.418273 (E_RNA) where: Base-Base interactions energy: -827.710 where: short stacking energy: -341.126 Base-Backbone interact. energy: -0.111 local terms energy: -344.597034 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -72.867 flat angles P-C4'-P energy: -60.214 tors. eta vs tors. theta energy: -93.401 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: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1190.324944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.324944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.572700 (E_RNA) where: Base-Base interactions energy: -870.177 where: short stacking energy: -355.438 Base-Backbone interact. energy: -4.042 local terms energy: -322.353919 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -67.728 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -97.690 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: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1130.899461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.899461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.372590 (E_RNA) where: Base-Base interactions energy: -805.690 where: short stacking energy: -312.801 Base-Backbone interact. energy: 3.202 local terms energy: -334.884265 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -95.069 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1038.508900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.508900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.618838 (E_RNA) where: Base-Base interactions energy: -748.731 where: short stacking energy: -288.686 Base-Backbone interact. energy: -1.185 local terms energy: -300.703186 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -46.390 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: 12.110 (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: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1458.004507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.004507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.069724 (E_RNA) where: Base-Base interactions energy: -1017.150 where: short stacking energy: -425.288 Base-Backbone interact. energy: -1.191 local terms energy: -441.728704 where: bonds (distance) C4'-P energy: -76.616 bonds (distance) P-C4' energy: -82.393 flat angles C4'-P-C4' energy: -94.673 flat angles P-C4'-P energy: -60.863 tors. eta vs tors. theta energy: -127.183 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1445.316768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.316768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.363538 (E_RNA) where: Base-Base interactions energy: -1013.307 where: short stacking energy: -411.148 Base-Backbone interact. energy: 0.148 local terms energy: -434.204760 where: bonds (distance) C4'-P energy: -73.685 bonds (distance) P-C4' energy: -82.200 flat angles C4'-P-C4' energy: -94.195 flat angles P-C4'-P energy: -67.490 tors. eta vs tors. theta energy: -116.635 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: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1400.017030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.017030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.323770 (E_RNA) where: Base-Base interactions energy: -1006.971 where: short stacking energy: -410.651 Base-Backbone interact. energy: 1.678 local terms energy: -398.030355 where: bonds (distance) C4'-P energy: -75.502 bonds (distance) P-C4' energy: -71.405 flat angles C4'-P-C4' energy: -85.673 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -115.127 Dist. restrs. and SS energy: 3.307 (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: 430 Temperature: 1.050000 Total energy: -1323.393601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.393601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.181115 (E_RNA) where: Base-Base interactions energy: -935.920 where: short stacking energy: -380.193 Base-Backbone interact. energy: -0.094 local terms energy: -390.167762 where: bonds (distance) C4'-P energy: -66.498 bonds (distance) P-C4' energy: -84.358 flat angles C4'-P-C4' energy: -81.268 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -105.366 Dist. restrs. and SS energy: 2.788 (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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1341.985594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.985594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.188665 (E_RNA) where: Base-Base interactions energy: -949.770 where: short stacking energy: -391.764 Base-Backbone interact. energy: -0.615 local terms energy: -392.804396 where: bonds (distance) C4'-P energy: -78.688 bonds (distance) P-C4' energy: -77.329 flat angles C4'-P-C4' energy: -74.361 flat angles P-C4'-P energy: -49.571 tors. eta vs tors. theta energy: -112.855 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1277.642909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.642909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.388248 (E_RNA) where: Base-Base interactions energy: -882.417 where: short stacking energy: -374.468 Base-Backbone interact. energy: -2.202 local terms energy: -396.769370 where: bonds (distance) C4'-P energy: -74.918 bonds (distance) P-C4' energy: -70.018 flat angles C4'-P-C4' energy: -82.715 flat angles P-C4'-P energy: -55.888 tors. eta vs tors. theta energy: -113.230 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1209.778691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.778691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.993284 (E_RNA) where: Base-Base interactions energy: -853.663 where: short stacking energy: -327.824 Base-Backbone interact. energy: -3.222 local terms energy: -361.108334 where: bonds (distance) C4'-P energy: -74.004 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -73.523 flat angles P-C4'-P energy: -45.053 tors. eta vs tors. theta energy: -94.679 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1152.659369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.659369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.977528 (E_RNA) where: Base-Base interactions energy: -834.125 where: short stacking energy: -330.522 Base-Backbone interact. energy: 2.699 local terms energy: -324.551843 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -73.450 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -95.724 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1116.111614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.111614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.594292 (E_RNA) where: Base-Base interactions energy: -807.742 where: short stacking energy: -318.653 Base-Backbone interact. energy: 6.297 local terms energy: -322.149565 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -65.080 flat angles C4'-P-C4' energy: -79.458 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -80.043 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1025.244695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.244695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.332963 (E_RNA) where: Base-Base interactions energy: -728.379 where: short stacking energy: -290.679 Base-Backbone interact. energy: -0.288 local terms energy: -308.666239 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -69.038 flat angles C4'-P-C4' energy: -75.374 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -74.548 Dist. restrs. and SS energy: 12.088 (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: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1452.764712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.764712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.511711 (E_RNA) where: Base-Base interactions energy: -1020.120 where: short stacking energy: -438.448 Base-Backbone interact. energy: -1.363 local terms energy: -434.028945 where: bonds (distance) C4'-P energy: -74.772 bonds (distance) P-C4' energy: -77.144 flat angles C4'-P-C4' energy: -89.155 flat angles P-C4'-P energy: -61.941 tors. eta vs tors. theta energy: -131.017 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1455.049767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.049767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.395226 (E_RNA) where: Base-Base interactions energy: -1028.825 where: short stacking energy: -419.628 Base-Backbone interact. energy: 0.937 local terms energy: -430.507121 where: bonds (distance) C4'-P energy: -75.338 bonds (distance) P-C4' energy: -73.057 flat angles C4'-P-C4' energy: -94.819 flat angles P-C4'-P energy: -65.089 tors. eta vs tors. theta energy: -122.204 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1394.157344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.157344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.496548 (E_RNA) where: Base-Base interactions energy: -978.115 where: short stacking energy: -387.967 Base-Backbone interact. energy: 1.366 local terms energy: -419.747004 where: bonds (distance) C4'-P energy: -76.674 bonds (distance) P-C4' energy: -78.696 flat angles C4'-P-C4' energy: -85.011 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -115.712 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1361.175383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.175383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.082644 (E_RNA) where: Base-Base interactions energy: -976.616 where: short stacking energy: -392.154 Base-Backbone interact. energy: 0.393 local terms energy: -385.859145 where: bonds (distance) C4'-P energy: -68.076 bonds (distance) P-C4' energy: -63.412 flat angles C4'-P-C4' energy: -91.240 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -109.600 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: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1324.297400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.297400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.763888 (E_RNA) where: Base-Base interactions energy: -963.689 where: short stacking energy: -391.628 Base-Backbone interact. energy: 0.271 local terms energy: -365.345748 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -68.781 flat angles C4'-P-C4' energy: -75.602 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -114.834 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: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1233.276220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.276220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.380294 (E_RNA) where: Base-Base interactions energy: -863.959 where: short stacking energy: -347.030 Base-Backbone interact. energy: -0.662 local terms energy: -374.759906 where: bonds (distance) C4'-P energy: -73.766 bonds (distance) P-C4' energy: -86.402 flat angles C4'-P-C4' energy: -78.154 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -96.658 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1224.250414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.250414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.878179 (E_RNA) where: Base-Base interactions energy: -898.282 where: short stacking energy: -342.002 Base-Backbone interact. energy: -0.451 local terms energy: -329.144348 where: bonds (distance) C4'-P energy: -61.881 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -75.664 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -98.003 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1136.278980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.278980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.885497 (E_RNA) where: Base-Base interactions energy: -788.996 where: short stacking energy: -321.962 Base-Backbone interact. energy: -1.003 local terms energy: -353.886147 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -53.339 tors. eta vs tors. theta energy: -97.533 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1108.572725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.572725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.531465 (E_RNA) where: Base-Base interactions energy: -775.334 where: short stacking energy: -310.453 Base-Backbone interact. energy: 3.324 local terms energy: -346.521246 where: bonds (distance) C4'-P energy: -65.904 bonds (distance) P-C4' energy: -74.503 flat angles C4'-P-C4' energy: -69.384 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -91.127 Dist. restrs. and SS energy: 9.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1050.462445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.462445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.660276 (E_RNA) where: Base-Base interactions energy: -751.177 where: short stacking energy: -292.719 Base-Backbone interact. energy: 3.939 local terms energy: -308.421571 where: bonds (distance) C4'-P energy: -69.864 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -76.946 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1454.405372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.405372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.542332 (E_RNA) where: Base-Base interactions energy: -1030.497 where: short stacking energy: -412.828 Base-Backbone interact. energy: -2.304 local terms energy: -423.740559 where: bonds (distance) C4'-P energy: -70.138 bonds (distance) P-C4' energy: -78.217 flat angles C4'-P-C4' energy: -89.822 flat angles P-C4'-P energy: -62.702 tors. eta vs tors. theta energy: -122.861 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: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1429.909014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.909014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.833834 (E_RNA) where: Base-Base interactions energy: -1015.686 where: short stacking energy: -411.216 Base-Backbone interact. energy: 3.950 local terms energy: -421.097216 where: bonds (distance) C4'-P energy: -73.288 bonds (distance) P-C4' energy: -77.404 flat angles C4'-P-C4' energy: -80.805 flat angles P-C4'-P energy: -64.239 tors. eta vs tors. theta energy: -125.361 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1406.474524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.474524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.480907 (E_RNA) where: Base-Base interactions energy: -1018.004 where: short stacking energy: -424.003 Base-Backbone interact. energy: 3.000 local terms energy: -392.476654 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -66.954 flat angles C4'-P-C4' energy: -83.435 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -123.402 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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1402.617172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.617172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.588588 (E_RNA) where: Base-Base interactions energy: -992.292 where: short stacking energy: -399.961 Base-Backbone interact. energy: -0.275 local terms energy: -414.021262 where: bonds (distance) C4'-P energy: -79.957 bonds (distance) P-C4' energy: -70.721 flat angles C4'-P-C4' energy: -85.225 flat angles P-C4'-P energy: -61.252 tors. eta vs tors. theta energy: -116.866 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1330.584572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.584572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.785636 (E_RNA) where: Base-Base interactions energy: -943.923 where: short stacking energy: -382.857 Base-Backbone interact. energy: -1.894 local terms energy: -386.968052 where: bonds (distance) C4'-P energy: -65.622 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -58.128 tors. eta vs tors. theta energy: -115.523 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: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1289.445992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.445992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.829820 (E_RNA) where: Base-Base interactions energy: -930.370 where: short stacking energy: -368.872 Base-Backbone interact. energy: -0.450 local terms energy: -362.010450 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -60.890 flat angles C4'-P-C4' energy: -88.235 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -99.100 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1255.615677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.615677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.283664 (E_RNA) where: Base-Base interactions energy: -895.378 where: short stacking energy: -370.016 Base-Backbone interact. energy: -0.067 local terms energy: -365.838939 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -72.535 flat angles C4'-P-C4' energy: -81.736 flat angles P-C4'-P energy: -49.985 tors. eta vs tors. theta energy: -102.048 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1175.301500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.301500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.860338 (E_RNA) where: Base-Base interactions energy: -854.378 where: short stacking energy: -323.212 Base-Backbone interact. energy: -1.439 local terms energy: -323.043798 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -89.634 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1106.579645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.579645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.758723 (E_RNA) where: Base-Base interactions energy: -821.973 where: short stacking energy: -340.202 Base-Backbone interact. energy: 3.379 local terms energy: -303.164283 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -84.357 Dist. restrs. and SS energy: 15.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1062.131726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.131726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.730228 (E_RNA) where: Base-Base interactions energy: -762.020 where: short stacking energy: -301.153 Base-Backbone interact. energy: 6.878 local terms energy: -315.588393 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -80.523 Dist. restrs. and SS energy: 8.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1471.072806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.072806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.318419 (E_RNA) where: Base-Base interactions energy: -1046.547 where: short stacking energy: -429.694 Base-Backbone interact. energy: -1.626 local terms energy: -425.145624 where: bonds (distance) C4'-P energy: -73.533 bonds (distance) P-C4' energy: -83.486 flat angles C4'-P-C4' energy: -84.731 flat angles P-C4'-P energy: -58.551 tors. eta vs tors. theta energy: -124.845 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1456.466190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.466190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.001002 (E_RNA) where: Base-Base interactions energy: -1026.270 where: short stacking energy: -424.231 Base-Backbone interact. energy: -2.939 local terms energy: -430.792020 where: bonds (distance) C4'-P energy: -67.016 bonds (distance) P-C4' energy: -87.007 flat angles C4'-P-C4' energy: -91.215 flat angles P-C4'-P energy: -59.025 tors. eta vs tors. theta energy: -126.530 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1414.438814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.438814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.968295 (E_RNA) where: Base-Base interactions energy: -1013.758 where: short stacking energy: -412.902 Base-Backbone interact. energy: 4.927 local terms energy: -406.137284 where: bonds (distance) C4'-P energy: -70.034 bonds (distance) P-C4' energy: -68.228 flat angles C4'-P-C4' energy: -80.812 flat angles P-C4'-P energy: -63.920 tors. eta vs tors. theta energy: -123.143 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1394.187361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.187361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.494151 (E_RNA) where: Base-Base interactions energy: -974.035 where: short stacking energy: -399.743 Base-Backbone interact. energy: -2.316 local terms energy: -421.143869 where: bonds (distance) C4'-P energy: -78.342 bonds (distance) P-C4' energy: -81.703 flat angles C4'-P-C4' energy: -90.882 flat angles P-C4'-P energy: -56.091 tors. eta vs tors. theta energy: -114.126 Dist. restrs. and SS energy: 3.307 (S_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: 433 Temperature: 1.100000 Total energy: -1336.545003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.545003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.998084 (E_RNA) where: Base-Base interactions energy: -964.681 where: short stacking energy: -379.521 Base-Backbone interact. energy: 3.545 local terms energy: -378.861770 where: bonds (distance) C4'-P energy: -64.519 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -112.349 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1253.704758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.704758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.679880 (E_RNA) where: Base-Base interactions energy: -867.853 where: short stacking energy: -355.308 Base-Backbone interact. energy: -3.007 local terms energy: -389.820534 where: bonds (distance) C4'-P energy: -65.763 bonds (distance) P-C4' energy: -76.054 flat angles C4'-P-C4' energy: -87.415 flat angles P-C4'-P energy: -52.967 tors. eta vs tors. theta energy: -107.621 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1251.678289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.678289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.914403 (E_RNA) where: Base-Base interactions energy: -902.361 where: short stacking energy: -355.834 Base-Backbone interact. energy: 3.380 local terms energy: -358.934016 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -67.801 flat angles C4'-P-C4' energy: -82.141 flat angles P-C4'-P energy: -53.385 tors. eta vs tors. theta energy: -98.957 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1190.911515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.911515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.208982 (E_RNA) where: Base-Base interactions energy: -850.562 where: short stacking energy: -315.692 Base-Backbone interact. energy: -0.797 local terms energy: -342.849826 where: bonds (distance) C4'-P energy: -65.812 bonds (distance) P-C4' energy: -68.173 flat angles C4'-P-C4' energy: -72.078 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -92.333 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: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1081.604699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.604699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.656262 (E_RNA) where: Base-Base interactions energy: -774.048 where: short stacking energy: -302.515 Base-Backbone interact. energy: -0.162 local terms energy: -319.445398 where: bonds (distance) C4'-P energy: -67.155 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -87.476 Dist. restrs. and SS energy: 12.052 (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: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1011.219259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.219259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.468119 (E_RNA) where: Base-Base interactions energy: -722.327 where: short stacking energy: -286.850 Base-Backbone interact. energy: 0.376 local terms energy: -298.517253 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -70.897 flat angles C4'-P-C4' energy: -70.470 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -71.431 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1473.797597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.797597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.206343 (E_RNA) where: Base-Base interactions energy: -1040.691 where: short stacking energy: -433.035 Base-Backbone interact. energy: 0.298 local terms energy: -435.813408 where: bonds (distance) C4'-P energy: -72.152 bonds (distance) P-C4' energy: -83.700 flat angles C4'-P-C4' energy: -90.701 flat angles P-C4'-P energy: -61.183 tors. eta vs tors. theta energy: -128.077 Dist. restrs. and SS energy: 2.409 (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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1436.250278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.250278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.486765 (E_RNA) where: Base-Base interactions energy: -1023.772 where: short stacking energy: -410.356 Base-Backbone interact. energy: 3.022 local terms energy: -420.736369 where: bonds (distance) C4'-P energy: -74.002 bonds (distance) P-C4' energy: -79.817 flat angles C4'-P-C4' energy: -90.874 flat angles P-C4'-P energy: -53.307 tors. eta vs tors. theta energy: -122.736 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1406.230493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.230493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.142978 (E_RNA) where: Base-Base interactions energy: -991.405 where: short stacking energy: -409.610 Base-Backbone interact. energy: -1.554 local terms energy: -414.184752 where: bonds (distance) C4'-P energy: -79.179 bonds (distance) P-C4' energy: -70.318 flat angles C4'-P-C4' energy: -91.996 flat angles P-C4'-P energy: -53.929 tors. eta vs tors. theta energy: -118.762 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1392.083807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.083807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.911870 (E_RNA) where: Base-Base interactions energy: -989.881 where: short stacking energy: -396.364 Base-Backbone interact. energy: -2.985 local terms energy: -405.045674 where: bonds (distance) C4'-P energy: -78.467 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -93.433 flat angles P-C4'-P energy: -54.216 tors. eta vs tors. theta energy: -118.386 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: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1333.561393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.561393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.451154 (E_RNA) where: Base-Base interactions energy: -951.592 where: short stacking energy: -376.759 Base-Backbone interact. energy: 1.838 local terms energy: -386.697044 where: bonds (distance) C4'-P energy: -67.442 bonds (distance) P-C4' energy: -72.071 flat angles C4'-P-C4' energy: -78.937 flat angles P-C4'-P energy: -57.869 tors. eta vs tors. theta energy: -110.378 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1275.666580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.666580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.859844 (E_RNA) where: Base-Base interactions energy: -907.895 where: short stacking energy: -385.515 Base-Backbone interact. energy: 0.169 local terms energy: -375.134044 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -74.036 flat angles C4'-P-C4' energy: -73.188 flat angles P-C4'-P energy: -52.604 tors. eta vs tors. theta energy: -111.777 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1200.983619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.983619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.359566 (E_RNA) where: Base-Base interactions energy: -864.574 where: short stacking energy: -347.604 Base-Backbone interact. energy: 0.138 local terms energy: -341.923651 where: bonds (distance) C4'-P energy: -61.441 bonds (distance) P-C4' energy: -69.696 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -96.435 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1194.216538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.216538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.252314 (E_RNA) where: Base-Base interactions energy: -871.785 where: short stacking energy: -334.875 Base-Backbone interact. energy: -1.044 local terms energy: -328.423292 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -63.326 flat angles C4'-P-C4' energy: -75.662 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -92.034 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1065.396339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.396339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.396803 (E_RNA) where: Base-Base interactions energy: -777.059 where: short stacking energy: -293.918 Base-Backbone interact. energy: 1.163 local terms energy: -302.500650 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -76.991 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: 13.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1083.992601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.992601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.153682 (E_RNA) where: Base-Base interactions energy: -781.111 where: short stacking energy: -314.090 Base-Backbone interact. energy: 5.971 local terms energy: -315.013725 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -70.132 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -88.283 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: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1492.214438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.214438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.385877 (E_RNA) where: Base-Base interactions energy: -1061.776 where: short stacking energy: -435.821 Base-Backbone interact. energy: -1.156 local terms energy: -432.453907 where: bonds (distance) C4'-P energy: -76.718 bonds (distance) P-C4' energy: -79.028 flat angles C4'-P-C4' energy: -84.232 flat angles P-C4'-P energy: -65.335 tors. eta vs tors. theta energy: -127.141 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1431.875916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.875916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.289137 (E_RNA) where: Base-Base interactions energy: -1016.934 where: short stacking energy: -405.976 Base-Backbone interact. energy: -1.365 local terms energy: -419.990709 where: bonds (distance) C4'-P energy: -73.618 bonds (distance) P-C4' energy: -82.001 flat angles C4'-P-C4' energy: -86.024 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -123.519 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1386.582486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.582486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.279719 (E_RNA) where: Base-Base interactions energy: -980.137 where: short stacking energy: -406.807 Base-Backbone interact. energy: -2.336 local terms energy: -405.807304 where: bonds (distance) C4'-P energy: -62.130 bonds (distance) P-C4' energy: -75.417 flat angles C4'-P-C4' energy: -89.853 flat angles P-C4'-P energy: -56.767 tors. eta vs tors. theta energy: -121.640 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1391.418238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.418238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.495760 (E_RNA) where: Base-Base interactions energy: -999.882 where: short stacking energy: -407.827 Base-Backbone interact. energy: 1.083 local terms energy: -396.696450 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -92.571 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -121.582 Dist. restrs. and SS energy: 4.078 (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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1330.489295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.489295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.365848 (E_RNA) where: Base-Base interactions energy: -953.751 where: short stacking energy: -390.189 Base-Backbone interact. energy: 0.977 local terms energy: -378.591345 where: bonds (distance) C4'-P energy: -62.145 bonds (distance) P-C4' energy: -78.177 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -49.961 tors. eta vs tors. theta energy: -113.298 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1265.592089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.592089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.511750 (E_RNA) where: Base-Base interactions energy: -896.097 where: short stacking energy: -357.852 Base-Backbone interact. energy: -0.892 local terms energy: -371.522462 where: bonds (distance) C4'-P energy: -72.243 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -88.448 flat angles P-C4'-P energy: -49.988 tors. eta vs tors. theta energy: -99.339 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1214.669479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.669479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.335147 (E_RNA) where: Base-Base interactions energy: -863.284 where: short stacking energy: -344.116 Base-Backbone interact. energy: -0.149 local terms energy: -355.902236 where: bonds (distance) C4'-P energy: -70.105 bonds (distance) P-C4' energy: -78.291 flat angles C4'-P-C4' energy: -76.898 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -93.387 Dist. restrs. and SS energy: 4.666 (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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1190.096777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.096777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.271245 (E_RNA) where: Base-Base interactions energy: -841.758 where: short stacking energy: -334.454 Base-Backbone interact. energy: 0.870 local terms energy: -359.383395 where: bonds (distance) C4'-P energy: -64.328 bonds (distance) P-C4' energy: -71.889 flat angles C4'-P-C4' energy: -78.825 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -96.011 Dist. restrs. and SS energy: 10.174 (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: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1083.847162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.847162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.888492 (E_RNA) where: Base-Base interactions energy: -787.707 where: short stacking energy: -306.798 Base-Backbone interact. energy: 5.483 local terms energy: -306.663939 where: bonds (distance) C4'-P energy: -60.690 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -80.194 Dist. restrs. and SS energy: 5.041 (S_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: 435 Temperature: 1.350000 Total energy: -1030.276419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.276419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.019009 (E_RNA) where: Base-Base interactions energy: -732.128 where: short stacking energy: -295.557 Base-Backbone interact. energy: -1.545 local terms energy: -308.346558 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -83.476 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1480.134148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.134148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.314206 (E_RNA) where: Base-Base interactions energy: -1041.752 where: short stacking energy: -425.405 Base-Backbone interact. energy: -3.856 local terms energy: -436.705825 where: bonds (distance) C4'-P energy: -86.405 bonds (distance) P-C4' energy: -76.123 flat angles C4'-P-C4' energy: -86.983 flat angles P-C4'-P energy: -65.481 tors. eta vs tors. theta energy: -121.714 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: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1437.701609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.701609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.594365 (E_RNA) where: Base-Base interactions energy: -1004.219 where: short stacking energy: -424.694 Base-Backbone interact. energy: -1.252 local terms energy: -436.123250 where: bonds (distance) C4'-P energy: -78.532 bonds (distance) P-C4' energy: -78.295 flat angles C4'-P-C4' energy: -91.711 flat angles P-C4'-P energy: -62.085 tors. eta vs tors. theta energy: -125.500 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1423.044312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.044312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.064740 (E_RNA) where: Base-Base interactions energy: -1003.790 where: short stacking energy: -410.349 Base-Backbone interact. energy: 2.288 local terms energy: -423.563127 where: bonds (distance) C4'-P energy: -71.601 bonds (distance) P-C4' energy: -82.160 flat angles C4'-P-C4' energy: -97.165 flat angles P-C4'-P energy: -62.114 tors. eta vs tors. theta energy: -110.523 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1380.671402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.671402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.934672 (E_RNA) where: Base-Base interactions energy: -970.782 where: short stacking energy: -394.993 Base-Backbone interact. energy: -0.511 local terms energy: -410.641564 where: bonds (distance) C4'-P energy: -77.658 bonds (distance) P-C4' energy: -75.267 flat angles C4'-P-C4' energy: -82.575 flat angles P-C4'-P energy: -60.252 tors. eta vs tors. theta energy: -114.888 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: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1339.771042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.771042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.710527 (E_RNA) where: Base-Base interactions energy: -954.847 where: short stacking energy: -381.022 Base-Backbone interact. energy: -1.951 local terms energy: -384.912501 where: bonds (distance) C4'-P energy: -73.262 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -86.551 flat angles P-C4'-P energy: -55.390 tors. eta vs tors. theta energy: -109.465 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1295.446583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.446583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.329633 (E_RNA) where: Base-Base interactions energy: -928.294 where: short stacking energy: -373.049 Base-Backbone interact. energy: 2.990 local terms energy: -377.025105 where: bonds (distance) C4'-P energy: -70.882 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -83.303 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -106.898 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1246.311680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.311680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.561070 (E_RNA) where: Base-Base interactions energy: -878.479 where: short stacking energy: -362.721 Base-Backbone interact. energy: -2.066 local terms energy: -375.016836 where: bonds (distance) C4'-P energy: -68.812 bonds (distance) P-C4' energy: -66.329 flat angles C4'-P-C4' energy: -82.946 flat angles P-C4'-P energy: -52.389 tors. eta vs tors. theta energy: -104.541 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1181.125354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.125354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.036236 (E_RNA) where: Base-Base interactions energy: -849.446 where: short stacking energy: -348.217 Base-Backbone interact. energy: 0.115 local terms energy: -334.704536 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -62.333 flat angles C4'-P-C4' energy: -75.990 flat angles P-C4'-P energy: -58.997 tors. eta vs tors. theta energy: -87.953 Dist. restrs. and SS energy: 2.911 (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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1123.614065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.614065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.260109 (E_RNA) where: Base-Base interactions energy: -828.021 where: short stacking energy: -340.588 Base-Backbone interact. energy: 1.693 local terms energy: -304.931532 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -95.727 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1019.972854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.972854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.878198 (E_RNA) where: Base-Base interactions energy: -754.673 where: short stacking energy: -290.869 Base-Backbone interact. energy: 1.904 local terms energy: -278.109005 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -67.071 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -82.466 Dist. restrs. and SS energy: 10.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1465.119652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.119652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.953612 (E_RNA) where: Base-Base interactions energy: -1047.472 where: short stacking energy: -423.955 Base-Backbone interact. energy: 0.431 local terms energy: -419.912996 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -82.142 flat angles C4'-P-C4' energy: -81.759 flat angles P-C4'-P energy: -61.161 tors. eta vs tors. theta energy: -117.071 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1439.324648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.324648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.345343 (E_RNA) where: Base-Base interactions energy: -1009.178 where: short stacking energy: -422.527 Base-Backbone interact. energy: -2.362 local terms energy: -429.804638 where: bonds (distance) C4'-P energy: -75.277 bonds (distance) P-C4' energy: -77.442 flat angles C4'-P-C4' energy: -90.256 flat angles P-C4'-P energy: -69.201 tors. eta vs tors. theta energy: -117.628 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: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1390.213787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.213787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.435083 (E_RNA) where: Base-Base interactions energy: -975.013 where: short stacking energy: -397.210 Base-Backbone interact. energy: -0.205 local terms energy: -417.217165 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -85.798 flat angles C4'-P-C4' energy: -91.170 flat angles P-C4'-P energy: -67.656 tors. eta vs tors. theta energy: -109.549 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1374.434300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.434300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.596850 (E_RNA) where: Base-Base interactions energy: -977.364 where: short stacking energy: -407.750 Base-Backbone interact. energy: -1.643 local terms energy: -399.590243 where: bonds (distance) C4'-P energy: -72.297 bonds (distance) P-C4' energy: -74.024 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -56.211 tors. eta vs tors. theta energy: -115.596 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: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1322.796176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.796176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.071636 (E_RNA) where: Base-Base interactions energy: -925.100 where: short stacking energy: -368.189 Base-Backbone interact. energy: -2.195 local terms energy: -400.776144 where: bonds (distance) C4'-P energy: -70.743 bonds (distance) P-C4' energy: -82.325 flat angles C4'-P-C4' energy: -86.718 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -104.798 Dist. restrs. and SS energy: 5.275 (S_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: 437 Temperature: 1.150000 Total energy: -1339.645602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.645602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.771025 (E_RNA) where: Base-Base interactions energy: -949.188 where: short stacking energy: -383.646 Base-Backbone interact. energy: -0.615 local terms energy: -394.967957 where: bonds (distance) C4'-P energy: -74.462 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -74.581 flat angles P-C4'-P energy: -59.050 tors. eta vs tors. theta energy: -123.695 Dist. restrs. and SS energy: 5.125 (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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1217.539126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.539126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.256558 (E_RNA) where: Base-Base interactions energy: -877.519 where: short stacking energy: -348.646 Base-Backbone interact. energy: 3.525 local terms energy: -347.261848 where: bonds (distance) C4'-P energy: -65.917 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -70.006 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -99.491 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1170.343562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.343562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.361351 (E_RNA) where: Base-Base interactions energy: -851.828 where: short stacking energy: -343.426 Base-Backbone interact. energy: 1.557 local terms energy: -327.089832 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -70.442 flat angles P-C4'-P energy: -54.441 tors. eta vs tors. theta energy: -91.490 Dist. restrs. and SS energy: 7.018 (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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1122.284925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.284925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.488729 (E_RNA) where: Base-Base interactions energy: -816.890 where: short stacking energy: -312.374 Base-Backbone interact. energy: -0.770 local terms energy: -308.829281 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -69.064 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -79.906 Dist. restrs. and SS energy: 4.204 (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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1046.516520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.516520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.038261 (E_RNA) where: Base-Base interactions energy: -754.287 where: short stacking energy: -313.832 Base-Backbone interact. energy: 2.822 local terms energy: -306.573032 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -70.156 flat angles C4'-P-C4' energy: -73.957 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -72.548 Dist. restrs. and SS energy: 11.522 (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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1474.637730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.637730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.557283 (E_RNA) where: Base-Base interactions energy: -1040.500 where: short stacking energy: -430.869 Base-Backbone interact. energy: -1.870 local terms energy: -434.186731 where: bonds (distance) C4'-P energy: -71.207 bonds (distance) P-C4' energy: -79.113 flat angles C4'-P-C4' energy: -93.296 flat angles P-C4'-P energy: -66.430 tors. eta vs tors. theta energy: -124.140 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: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1428.103424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.103424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.116386 (E_RNA) where: Base-Base interactions energy: -1008.113 where: short stacking energy: -395.783 Base-Backbone interact. energy: -2.710 local terms energy: -419.293523 where: bonds (distance) C4'-P energy: -68.520 bonds (distance) P-C4' energy: -81.310 flat angles C4'-P-C4' energy: -97.154 flat angles P-C4'-P energy: -56.140 tors. eta vs tors. theta energy: -116.170 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: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1445.227318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.227318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.950785 (E_RNA) where: Base-Base interactions energy: -1029.944 where: short stacking energy: -434.961 Base-Backbone interact. energy: 2.556 local terms energy: -419.562733 where: bonds (distance) C4'-P energy: -71.026 bonds (distance) P-C4' energy: -69.304 flat angles C4'-P-C4' energy: -85.704 flat angles P-C4'-P energy: -72.120 tors. eta vs tors. theta energy: -121.409 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1380.103607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.103607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.619235 (E_RNA) where: Base-Base interactions energy: -991.666 where: short stacking energy: -397.143 Base-Backbone interact. energy: -3.255 local terms energy: -388.697783 where: bonds (distance) C4'-P energy: -76.644 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -81.256 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -120.752 Dist. restrs. and SS energy: 3.516 (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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1339.081965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.081965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.319311 (E_RNA) where: Base-Base interactions energy: -948.767 where: short stacking energy: -391.998 Base-Backbone interact. energy: -1.159 local terms energy: -392.393001 where: bonds (distance) C4'-P energy: -62.383 bonds (distance) P-C4' energy: -78.073 flat angles C4'-P-C4' energy: -83.107 flat angles P-C4'-P energy: -48.420 tors. eta vs tors. theta energy: -120.410 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1276.375546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.375546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.193356 (E_RNA) where: Base-Base interactions energy: -928.128 where: short stacking energy: -369.426 Base-Backbone interact. energy: -0.330 local terms energy: -351.735035 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -77.337 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -104.213 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: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1192.712012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.712012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.733609 (E_RNA) where: Base-Base interactions energy: -844.542 where: short stacking energy: -333.394 Base-Backbone interact. energy: 0.526 local terms energy: -356.717761 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -76.851 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -101.496 Dist. restrs. and SS energy: 8.022 (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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1168.924097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.924097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.714669 (E_RNA) where: Base-Base interactions energy: -827.101 where: short stacking energy: -334.358 Base-Backbone interact. energy: -0.101 local terms energy: -348.512757 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -75.824 flat angles C4'-P-C4' energy: -75.173 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -95.363 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1162.113402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.113402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.126146 (E_RNA) where: Base-Base interactions energy: -823.278 where: short stacking energy: -322.603 Base-Backbone interact. energy: 0.754 local terms energy: -343.602230 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -73.490 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -88.528 Dist. restrs. and SS energy: 4.013 (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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1013.862042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.862042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.293455 (E_RNA) where: Base-Base interactions energy: -717.819 where: short stacking energy: -301.777 Base-Backbone interact. energy: 0.050 local terms energy: -308.523671 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -79.353 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -85.053 Dist. restrs. and SS energy: 12.431 (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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1497.917571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.917571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.712455 (E_RNA) where: Base-Base interactions energy: -1047.432 where: short stacking energy: -432.120 Base-Backbone interact. energy: -1.172 local terms energy: -452.108460 where: bonds (distance) C4'-P energy: -86.934 bonds (distance) P-C4' energy: -79.861 flat angles C4'-P-C4' energy: -87.597 flat angles P-C4'-P energy: -70.373 tors. eta vs tors. theta energy: -127.343 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: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1437.061886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.061886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.079881 (E_RNA) where: Base-Base interactions energy: -1023.959 where: short stacking energy: -443.220 Base-Backbone interact. energy: -0.633 local terms energy: -415.487296 where: bonds (distance) C4'-P energy: -70.601 bonds (distance) P-C4' energy: -65.613 flat angles C4'-P-C4' energy: -88.751 flat angles P-C4'-P energy: -65.200 tors. eta vs tors. theta energy: -125.322 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: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1407.282408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.282408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.387174 (E_RNA) where: Base-Base interactions energy: -992.248 where: short stacking energy: -414.989 Base-Backbone interact. energy: 1.484 local terms energy: -421.622932 where: bonds (distance) C4'-P energy: -77.136 bonds (distance) P-C4' energy: -78.107 flat angles C4'-P-C4' energy: -83.882 flat angles P-C4'-P energy: -57.985 tors. eta vs tors. theta energy: -124.513 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1372.827356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.827356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.644649 (E_RNA) where: Base-Base interactions energy: -961.328 where: short stacking energy: -385.323 Base-Backbone interact. energy: -0.604 local terms energy: -411.712383 where: bonds (distance) C4'-P energy: -87.602 bonds (distance) P-C4' energy: -74.010 flat angles C4'-P-C4' energy: -85.853 flat angles P-C4'-P energy: -52.920 tors. eta vs tors. theta energy: -111.327 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1334.147960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.147960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.971328 (E_RNA) where: Base-Base interactions energy: -940.533 where: short stacking energy: -374.172 Base-Backbone interact. energy: -2.491 local terms energy: -391.947274 where: bonds (distance) C4'-P energy: -68.909 bonds (distance) P-C4' energy: -71.078 flat angles C4'-P-C4' energy: -84.897 flat angles P-C4'-P energy: -57.934 tors. eta vs tors. theta energy: -109.130 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1286.517175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.517175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.672300 (E_RNA) where: Base-Base interactions energy: -915.068 where: short stacking energy: -367.099 Base-Backbone interact. energy: 0.905 local terms energy: -376.509787 where: bonds (distance) C4'-P energy: -77.974 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -80.519 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -105.006 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1195.220304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.220304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.692237 (E_RNA) where: Base-Base interactions energy: -871.682 where: short stacking energy: -369.006 Base-Backbone interact. energy: 0.505 local terms energy: -331.516089 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -69.655 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -99.584 Dist. restrs. and SS energy: 7.472 (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: 439 Temperature: 1.250000 Total energy: -1181.057491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.057491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.438051 (E_RNA) where: Base-Base interactions energy: -870.257 where: short stacking energy: -337.699 Base-Backbone interact. energy: 0.245 local terms energy: -315.426209 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -61.521 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -85.724 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: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1143.896623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.896623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.961923 (E_RNA) where: Base-Base interactions energy: -818.548 where: short stacking energy: -321.296 Base-Backbone interact. energy: 3.301 local terms energy: -335.714758 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -68.260 flat angles C4'-P-C4' energy: -81.574 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -87.442 Dist. restrs. and SS energy: 7.065 (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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1026.094673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.094673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.973799 (E_RNA) where: Base-Base interactions energy: -735.330 where: short stacking energy: -292.653 Base-Backbone interact. energy: 2.187 local terms energy: -309.831450 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -71.596 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -75.814 Dist. restrs. and SS energy: 16.879 (S_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: 440 Temperature: 0.900000 Total energy: -1459.588130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.588130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.279642 (E_RNA) where: Base-Base interactions energy: -1020.578 where: short stacking energy: -428.035 Base-Backbone interact. energy: -1.882 local terms energy: -438.819147 where: bonds (distance) C4'-P energy: -78.851 bonds (distance) P-C4' energy: -82.954 flat angles C4'-P-C4' energy: -90.066 flat angles P-C4'-P energy: -63.742 tors. eta vs tors. theta energy: -123.206 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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1438.442567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.442567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.673924 (E_RNA) where: Base-Base interactions energy: -1012.035 where: short stacking energy: -426.351 Base-Backbone interact. energy: 0.952 local terms energy: -429.590883 where: bonds (distance) C4'-P energy: -75.606 bonds (distance) P-C4' energy: -76.351 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -69.688 tors. eta vs tors. theta energy: -121.307 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1427.224493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.224493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.335038 (E_RNA) where: Base-Base interactions energy: -1007.181 where: short stacking energy: -402.408 Base-Backbone interact. energy: 9.505 local terms energy: -431.659587 where: bonds (distance) C4'-P energy: -76.279 bonds (distance) P-C4' energy: -84.334 flat angles C4'-P-C4' energy: -84.966 flat angles P-C4'-P energy: -65.441 tors. eta vs tors. theta energy: -120.639 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: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1373.688508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.688508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.045191 (E_RNA) where: Base-Base interactions energy: -981.892 where: short stacking energy: -400.500 Base-Backbone interact. energy: 0.086 local terms energy: -394.238729 where: bonds (distance) C4'-P energy: -82.055 bonds (distance) P-C4' energy: -62.474 flat angles C4'-P-C4' energy: -88.873 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -112.243 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: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1310.184046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.184046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.663061 (E_RNA) where: Base-Base interactions energy: -924.079 where: short stacking energy: -367.492 Base-Backbone interact. energy: -1.802 local terms energy: -387.782071 where: bonds (distance) C4'-P energy: -64.771 bonds (distance) P-C4' energy: -71.257 flat angles C4'-P-C4' energy: -86.666 flat angles P-C4'-P energy: -57.188 tors. eta vs tors. theta energy: -107.900 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1286.928817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.928817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.907645 (E_RNA) where: Base-Base interactions energy: -918.010 where: short stacking energy: -351.684 Base-Backbone interact. energy: 0.856 local terms energy: -371.753778 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -80.386 flat angles C4'-P-C4' energy: -74.193 flat angles P-C4'-P energy: -55.461 tors. eta vs tors. theta energy: -107.191 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1222.271397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.271397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.796759 (E_RNA) where: Base-Base interactions energy: -884.518 where: short stacking energy: -359.630 Base-Backbone interact. energy: 4.214 local terms energy: -355.493053 where: bonds (distance) C4'-P energy: -60.673 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -74.070 flat angles P-C4'-P energy: -53.496 tors. eta vs tors. theta energy: -101.247 Dist. restrs. and SS energy: 13.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1154.773243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.773243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.963019 (E_RNA) where: Base-Base interactions energy: -815.219 where: short stacking energy: -322.107 Base-Backbone interact. energy: -0.492 local terms energy: -346.252182 where: bonds (distance) C4'-P energy: -75.060 bonds (distance) P-C4' energy: -73.110 flat angles C4'-P-C4' energy: -68.117 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -85.772 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1163.363642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.363642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.098415 (E_RNA) where: Base-Base interactions energy: -849.695 where: short stacking energy: -354.276 Base-Backbone interact. energy: 1.031 local terms energy: -321.434682 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -71.043 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -109.466 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1088.067112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.067112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.650971 (E_RNA) where: Base-Base interactions energy: -753.690 where: short stacking energy: -304.363 Base-Backbone interact. energy: -1.937 local terms energy: -339.023815 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -84.231 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1466.212411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.212411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.176613 (E_RNA) where: Base-Base interactions energy: -1044.154 where: short stacking energy: -432.743 Base-Backbone interact. energy: 0.687 local terms energy: -424.709864 where: bonds (distance) C4'-P energy: -79.187 bonds (distance) P-C4' energy: -81.808 flat angles C4'-P-C4' energy: -80.578 flat angles P-C4'-P energy: -63.403 tors. eta vs tors. theta energy: -119.734 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: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1467.025664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.025664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.607305 (E_RNA) where: Base-Base interactions energy: -1049.658 where: short stacking energy: -421.590 Base-Backbone interact. energy: 5.007 local terms energy: -424.956575 where: bonds (distance) C4'-P energy: -76.599 bonds (distance) P-C4' energy: -70.667 flat angles C4'-P-C4' energy: -90.597 flat angles P-C4'-P energy: -70.055 tors. eta vs tors. theta energy: -117.038 Dist. restrs. and SS energy: 2.582 (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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1418.975418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.975418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.553650 (E_RNA) where: Base-Base interactions energy: -1014.703 where: short stacking energy: -410.689 Base-Backbone interact. energy: -2.213 local terms energy: -406.637967 where: bonds (distance) C4'-P energy: -69.639 bonds (distance) P-C4' energy: -81.446 flat angles C4'-P-C4' energy: -82.784 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -121.203 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: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1405.741130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.741130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.826157 (E_RNA) where: Base-Base interactions energy: -990.134 where: short stacking energy: -424.374 Base-Backbone interact. energy: 1.677 local terms energy: -419.369483 where: bonds (distance) C4'-P energy: -67.171 bonds (distance) P-C4' energy: -86.231 flat angles C4'-P-C4' energy: -86.378 flat angles P-C4'-P energy: -60.195 tors. eta vs tors. theta energy: -119.394 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1306.896024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.896024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.242021 (E_RNA) where: Base-Base interactions energy: -939.048 where: short stacking energy: -376.758 Base-Backbone interact. energy: 1.478 local terms energy: -372.671820 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -63.645 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -109.527 Dist. restrs. and SS energy: 3.346 (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: 441 Temperature: 1.150000 Total energy: -1329.215173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.215173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.187176 (E_RNA) where: Base-Base interactions energy: -943.163 where: short stacking energy: -389.785 Base-Backbone interact. energy: -1.596 local terms energy: -386.428687 where: bonds (distance) C4'-P energy: -72.055 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -82.147 flat angles P-C4'-P energy: -52.703 tors. eta vs tors. theta energy: -114.983 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1222.158766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.158766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.968036 (E_RNA) where: Base-Base interactions energy: -880.522 where: short stacking energy: -361.837 Base-Backbone interact. energy: -1.577 local terms energy: -348.869283 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -74.327 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -91.947 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: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1194.686316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.686316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.945591 (E_RNA) where: Base-Base interactions energy: -856.773 where: short stacking energy: -328.390 Base-Backbone interact. energy: -1.135 local terms energy: -341.037890 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -62.498 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -53.603 tors. eta vs tors. theta energy: -93.202 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1150.389594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.389594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.684111 (E_RNA) where: Base-Base interactions energy: -820.751 where: short stacking energy: -323.864 Base-Backbone interact. energy: -0.171 local terms energy: -331.761491 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -76.718 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -100.822 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1088.519455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.519455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.580656 (E_RNA) where: Base-Base interactions energy: -790.622 where: short stacking energy: -309.502 Base-Backbone interact. energy: -0.024 local terms energy: -307.934590 where: bonds (distance) C4'-P energy: -60.144 bonds (distance) P-C4' energy: -66.354 flat angles C4'-P-C4' energy: -67.974 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: 10.061 (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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1469.538998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.538998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.306575 (E_RNA) where: Base-Base interactions energy: -1023.656 where: short stacking energy: -425.641 Base-Backbone interact. energy: -3.274 local terms energy: -445.375898 where: bonds (distance) C4'-P energy: -78.734 bonds (distance) P-C4' energy: -77.362 flat angles C4'-P-C4' energy: -96.027 flat angles P-C4'-P energy: -70.366 tors. eta vs tors. theta energy: -122.887 Dist. restrs. and SS energy: 2.768 (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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1450.066988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.066988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.389037 (E_RNA) where: Base-Base interactions energy: -1048.663 where: short stacking energy: -419.398 Base-Backbone interact. energy: 5.867 local terms energy: -410.593080 where: bonds (distance) C4'-P energy: -75.395 bonds (distance) P-C4' energy: -79.305 flat angles C4'-P-C4' energy: -82.838 flat angles P-C4'-P energy: -60.579 tors. eta vs tors. theta energy: -112.476 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1408.400720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.400720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.410228 (E_RNA) where: Base-Base interactions energy: -997.881 where: short stacking energy: -412.862 Base-Backbone interact. energy: 0.178 local terms energy: -414.707441 where: bonds (distance) C4'-P energy: -76.640 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -79.626 flat angles P-C4'-P energy: -59.443 tors. eta vs tors. theta energy: -125.051 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: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1386.543308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.543308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.900307 (E_RNA) where: Base-Base interactions energy: -985.966 where: short stacking energy: -397.791 Base-Backbone interact. energy: -1.436 local terms energy: -400.498596 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -66.294 flat angles C4'-P-C4' energy: -81.531 flat angles P-C4'-P energy: -63.897 tors. eta vs tors. theta energy: -119.037 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1356.517327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.517327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.749167 (E_RNA) where: Base-Base interactions energy: -971.797 where: short stacking energy: -380.778 Base-Backbone interact. energy: -0.307 local terms energy: -389.645400 where: bonds (distance) C4'-P energy: -76.350 bonds (distance) P-C4' energy: -72.822 flat angles C4'-P-C4' energy: -82.870 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -109.320 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1290.170992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.170992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.014944 (E_RNA) where: Base-Base interactions energy: -895.997 where: short stacking energy: -348.775 Base-Backbone interact. energy: 4.713 local terms energy: -402.730449 where: bonds (distance) C4'-P energy: -80.211 bonds (distance) P-C4' energy: -73.844 flat angles C4'-P-C4' energy: -85.445 flat angles P-C4'-P energy: -57.187 tors. eta vs tors. theta energy: -106.043 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1180.990715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.990715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.236783 (E_RNA) where: Base-Base interactions energy: -848.194 where: short stacking energy: -340.745 Base-Backbone interact. energy: 2.211 local terms energy: -341.253316 where: bonds (distance) C4'-P energy: -59.355 bonds (distance) P-C4' energy: -70.935 flat angles C4'-P-C4' energy: -64.886 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -99.093 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: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1182.450771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.450771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.055498 (E_RNA) where: Base-Base interactions energy: -840.032 where: short stacking energy: -335.226 Base-Backbone interact. energy: -3.195 local terms energy: -349.829056 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -75.066 flat angles C4'-P-C4' energy: -71.538 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -102.613 Dist. restrs. and SS energy: 10.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1181.798080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.798080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.275478 (E_RNA) where: Base-Base interactions energy: -849.405 where: short stacking energy: -334.879 Base-Backbone interact. energy: 0.038 local terms energy: -337.908396 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -69.055 flat angles C4'-P-C4' energy: -68.083 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -94.914 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: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -991.726552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.726552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.545709 (E_RNA) where: Base-Base interactions energy: -699.306 where: short stacking energy: -267.100 Base-Backbone interact. energy: -0.362 local terms energy: -308.877879 where: bonds (distance) C4'-P energy: -74.714 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -71.471 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -65.328 Dist. restrs. and SS energy: 16.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1471.310862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.310862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.880742 (E_RNA) where: Base-Base interactions energy: -1035.826 where: short stacking energy: -414.942 Base-Backbone interact. energy: -1.087 local terms energy: -435.967744 where: bonds (distance) C4'-P energy: -75.969 bonds (distance) P-C4' energy: -83.790 flat angles C4'-P-C4' energy: -93.665 flat angles P-C4'-P energy: -62.506 tors. eta vs tors. theta energy: -120.038 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: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1425.636848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.636848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.076598 (E_RNA) where: Base-Base interactions energy: -1014.331 where: short stacking energy: -426.957 Base-Backbone interact. energy: -1.545 local terms energy: -413.201325 where: bonds (distance) C4'-P energy: -79.095 bonds (distance) P-C4' energy: -70.124 flat angles C4'-P-C4' energy: -84.718 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -125.563 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: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1429.105036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.105036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.024632 (E_RNA) where: Base-Base interactions energy: -1014.194 where: short stacking energy: -423.569 Base-Backbone interact. energy: 2.890 local terms energy: -420.720815 where: bonds (distance) C4'-P energy: -74.710 bonds (distance) P-C4' energy: -81.265 flat angles C4'-P-C4' energy: -82.874 flat angles P-C4'-P energy: -58.196 tors. eta vs tors. theta energy: -123.676 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1366.820179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.820179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.793651 (E_RNA) where: Base-Base interactions energy: -947.595 where: short stacking energy: -377.927 Base-Backbone interact. energy: -2.590 local terms energy: -418.609012 where: bonds (distance) C4'-P energy: -76.677 bonds (distance) P-C4' energy: -94.167 flat angles C4'-P-C4' energy: -83.185 flat angles P-C4'-P energy: -58.521 tors. eta vs tors. theta energy: -106.059 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: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1356.402319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.402319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.541985 (E_RNA) where: Base-Base interactions energy: -980.275 where: short stacking energy: -390.009 Base-Backbone interact. energy: 10.927 local terms energy: -388.193505 where: bonds (distance) C4'-P energy: -71.604 bonds (distance) P-C4' energy: -64.357 flat angles C4'-P-C4' energy: -83.506 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -112.803 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1286.755958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.755958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.445436 (E_RNA) where: Base-Base interactions energy: -911.745 where: short stacking energy: -362.897 Base-Backbone interact. energy: -1.808 local terms energy: -380.892244 where: bonds (distance) C4'-P energy: -73.440 bonds (distance) P-C4' energy: -64.978 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -49.289 tors. eta vs tors. theta energy: -117.257 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1211.043294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.043294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.654755 (E_RNA) where: Base-Base interactions energy: -856.771 where: short stacking energy: -345.612 Base-Backbone interact. energy: -2.915 local terms energy: -358.969368 where: bonds (distance) C4'-P energy: -63.434 bonds (distance) P-C4' energy: -60.802 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -65.805 tors. eta vs tors. theta energy: -100.819 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: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1176.524923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.524923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.028130 (E_RNA) where: Base-Base interactions energy: -850.254 where: short stacking energy: -342.069 Base-Backbone interact. energy: -1.622 local terms energy: -334.152431 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -99.195 Dist. restrs. and SS energy: 9.503 (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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1134.144056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.144056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.240138 (E_RNA) where: Base-Base interactions energy: -793.256 where: short stacking energy: -305.993 Base-Backbone interact. energy: -1.257 local terms energy: -348.727103 where: bonds (distance) C4'-P energy: -71.991 bonds (distance) P-C4' energy: -73.820 flat angles C4'-P-C4' energy: -74.251 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -85.389 Dist. restrs. and SS energy: 9.096 (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: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1045.307260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.307260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.644801 (E_RNA) where: Base-Base interactions energy: -759.996 where: short stacking energy: -297.804 Base-Backbone interact. energy: 2.809 local terms energy: -304.457449 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -66.659 flat angles P-C4'-P energy: -55.225 tors. eta vs tors. theta energy: -78.503 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1470.241994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.241994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.867437 (E_RNA) where: Base-Base interactions energy: -1032.834 where: short stacking energy: -421.851 Base-Backbone interact. energy: -1.005 local terms energy: -438.027821 where: bonds (distance) C4'-P energy: -76.010 bonds (distance) P-C4' energy: -83.700 flat angles C4'-P-C4' energy: -89.300 flat angles P-C4'-P energy: -59.985 tors. eta vs tors. theta energy: -129.033 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: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1439.218443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.218443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.915773 (E_RNA) where: Base-Base interactions energy: -1020.388 where: short stacking energy: -429.785 Base-Backbone interact. energy: -2.101 local terms energy: -420.427253 where: bonds (distance) C4'-P energy: -75.457 bonds (distance) P-C4' energy: -70.920 flat angles C4'-P-C4' energy: -90.986 flat angles P-C4'-P energy: -55.313 tors. eta vs tors. theta energy: -127.751 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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1455.717350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.717350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.798236 (E_RNA) where: Base-Base interactions energy: -1043.622 where: short stacking energy: -450.169 Base-Backbone interact. energy: 5.036 local terms energy: -419.212188 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -78.843 flat angles C4'-P-C4' energy: -83.751 flat angles P-C4'-P energy: -60.382 tors. eta vs tors. theta energy: -132.615 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1379.991254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.991254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.360874 (E_RNA) where: Base-Base interactions energy: -980.962 where: short stacking energy: -403.938 Base-Backbone interact. energy: -2.955 local terms energy: -398.443778 where: bonds (distance) C4'-P energy: -66.996 bonds (distance) P-C4' energy: -73.200 flat angles C4'-P-C4' energy: -89.276 flat angles P-C4'-P energy: -50.544 tors. eta vs tors. theta energy: -118.428 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: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1321.072849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.072849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.145815 (E_RNA) where: Base-Base interactions energy: -946.786 where: short stacking energy: -383.613 Base-Backbone interact. energy: -0.480 local terms energy: -375.879385 where: bonds (distance) C4'-P energy: -71.416 bonds (distance) P-C4' energy: -70.737 flat angles C4'-P-C4' energy: -73.745 flat angles P-C4'-P energy: -50.563 tors. eta vs tors. theta energy: -109.418 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1295.701539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.701539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.473931 (E_RNA) where: Base-Base interactions energy: -921.467 where: short stacking energy: -373.424 Base-Backbone interact. energy: 3.419 local terms energy: -381.425140 where: bonds (distance) C4'-P energy: -63.514 bonds (distance) P-C4' energy: -75.828 flat angles C4'-P-C4' energy: -77.433 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -109.453 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1255.776668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.776668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.456907 (E_RNA) where: Base-Base interactions energy: -877.252 where: short stacking energy: -354.938 Base-Backbone interact. energy: 0.709 local terms energy: -381.914584 where: bonds (distance) C4'-P energy: -75.225 bonds (distance) P-C4' energy: -69.310 flat angles C4'-P-C4' energy: -78.415 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -105.432 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1183.020028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.020028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.601943 (E_RNA) where: Base-Base interactions energy: -852.733 where: short stacking energy: -345.358 Base-Backbone interact. energy: 3.541 local terms energy: -339.409810 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -70.160 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -106.694 Dist. restrs. and SS energy: 5.582 (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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1161.346328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.346328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.418813 (E_RNA) where: Base-Base interactions energy: -856.609 where: short stacking energy: -335.630 Base-Backbone interact. energy: -2.111 local terms energy: -309.699336 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -73.903 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -82.085 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: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1023.280822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.280822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.848297 (E_RNA) where: Base-Base interactions energy: -736.555 where: short stacking energy: -280.018 Base-Backbone interact. energy: 0.408 local terms energy: -296.701163 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -64.160 flat angles C4'-P-C4' energy: -66.307 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -76.301 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1467.561224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.561224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.270138 (E_RNA) where: Base-Base interactions energy: -1034.011 where: short stacking energy: -417.071 Base-Backbone interact. energy: -0.733 local terms energy: -434.526608 where: bonds (distance) C4'-P energy: -78.294 bonds (distance) P-C4' energy: -79.676 flat angles C4'-P-C4' energy: -94.313 flat angles P-C4'-P energy: -64.309 tors. eta vs tors. theta energy: -117.935 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: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1460.874607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.874607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.028727 (E_RNA) where: Base-Base interactions energy: -1034.954 where: short stacking energy: -438.814 Base-Backbone interact. energy: -1.769 local terms energy: -426.306230 where: bonds (distance) C4'-P energy: -68.896 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -98.718 flat angles P-C4'-P energy: -58.861 tors. eta vs tors. theta energy: -132.733 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1431.490808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.490808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.378929 (E_RNA) where: Base-Base interactions energy: -1024.758 where: short stacking energy: -436.604 Base-Backbone interact. energy: -2.254 local terms energy: -407.366709 where: bonds (distance) C4'-P energy: -65.817 bonds (distance) P-C4' energy: -73.161 flat angles C4'-P-C4' energy: -88.743 flat angles P-C4'-P energy: -57.161 tors. eta vs tors. theta energy: -122.485 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: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1374.619898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.619898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.667622 (E_RNA) where: Base-Base interactions energy: -965.123 where: short stacking energy: -402.960 Base-Backbone interact. energy: -2.892 local terms energy: -413.652714 where: bonds (distance) C4'-P energy: -70.295 bonds (distance) P-C4' energy: -73.072 flat angles C4'-P-C4' energy: -82.037 flat angles P-C4'-P energy: -64.868 tors. eta vs tors. theta energy: -123.380 Dist. restrs. and SS energy: 7.048 (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: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1369.034392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.034392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.607020 (E_RNA) where: Base-Base interactions energy: -971.037 where: short stacking energy: -394.401 Base-Backbone interact. energy: -3.496 local terms energy: -397.073922 where: bonds (distance) C4'-P energy: -66.364 bonds (distance) P-C4' energy: -74.713 flat angles C4'-P-C4' energy: -86.962 flat angles P-C4'-P energy: -54.805 tors. eta vs tors. theta energy: -114.230 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1248.645686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.645686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.428677 (E_RNA) where: Base-Base interactions energy: -877.416 where: short stacking energy: -350.018 Base-Backbone interact. energy: -0.905 local terms energy: -372.107413 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -72.485 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -58.804 tors. eta vs tors. theta energy: -104.868 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1264.927763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.927763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.268781 (E_RNA) where: Base-Base interactions energy: -891.701 where: short stacking energy: -358.985 Base-Backbone interact. energy: 1.285 local terms energy: -378.852586 where: bonds (distance) C4'-P energy: -69.685 bonds (distance) P-C4' energy: -71.407 flat angles C4'-P-C4' energy: -76.234 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -108.852 Dist. restrs. and SS energy: 4.341 (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: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1223.672112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.672112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.548193 (E_RNA) where: Base-Base interactions energy: -888.998 where: short stacking energy: -363.176 Base-Backbone interact. energy: 0.256 local terms energy: -336.805516 where: bonds (distance) C4'-P energy: -66.458 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -70.259 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -104.893 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1203.634996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.634996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.334047 (E_RNA) where: Base-Base interactions energy: -884.338 where: short stacking energy: -351.993 Base-Backbone interact. energy: 3.068 local terms energy: -328.064335 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -67.159 flat angles C4'-P-C4' energy: -69.938 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -102.006 Dist. restrs. and SS energy: 5.699 (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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1013.125556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.125556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.154722 (E_RNA) where: Base-Base interactions energy: -738.156 where: short stacking energy: -296.280 Base-Backbone interact. energy: -2.373 local terms energy: -285.625122 where: bonds (distance) C4'-P energy: -61.124 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -72.180 Dist. restrs. and SS energy: 13.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1463.578827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.578827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.186161 (E_RNA) where: Base-Base interactions energy: -1032.086 where: short stacking energy: -413.117 Base-Backbone interact. energy: -1.963 local terms energy: -431.136573 where: bonds (distance) C4'-P energy: -81.211 bonds (distance) P-C4' energy: -79.426 flat angles C4'-P-C4' energy: -88.918 flat angles P-C4'-P energy: -60.595 tors. eta vs tors. theta energy: -120.987 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1446.042383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.042383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.611048 (E_RNA) where: Base-Base interactions energy: -1028.300 where: short stacking energy: -422.220 Base-Backbone interact. energy: 6.308 local terms energy: -426.618718 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -78.882 flat angles C4'-P-C4' energy: -87.839 flat angles P-C4'-P energy: -69.152 tors. eta vs tors. theta energy: -119.424 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: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1407.260285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.260285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.443885 (E_RNA) where: Base-Base interactions energy: -1012.703 where: short stacking energy: -418.388 Base-Backbone interact. energy: -1.956 local terms energy: -394.785568 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -90.000 flat angles P-C4'-P energy: -54.904 tors. eta vs tors. theta energy: -124.060 Dist. restrs. and SS energy: 2.184 (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: 446 Temperature: 1.050000 Total energy: -1387.096549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.096549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.440124 (E_RNA) where: Base-Base interactions energy: -977.492 where: short stacking energy: -407.802 Base-Backbone interact. energy: -1.477 local terms energy: -410.470740 where: bonds (distance) C4'-P energy: -81.686 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -83.700 flat angles P-C4'-P energy: -64.810 tors. eta vs tors. theta energy: -117.574 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1327.709055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.709055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.985657 (E_RNA) where: Base-Base interactions energy: -945.009 where: short stacking energy: -376.076 Base-Backbone interact. energy: -2.904 local terms energy: -382.072776 where: bonds (distance) C4'-P energy: -72.086 bonds (distance) P-C4' energy: -60.037 flat angles C4'-P-C4' energy: -88.251 flat angles P-C4'-P energy: -62.212 tors. eta vs tors. theta energy: -99.486 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1266.271455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.271455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.284549 (E_RNA) where: Base-Base interactions energy: -903.377 where: short stacking energy: -355.994 Base-Backbone interact. energy: 1.906 local terms energy: -370.813108 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -72.692 flat angles C4'-P-C4' energy: -78.157 flat angles P-C4'-P energy: -60.663 tors. eta vs tors. theta energy: -106.043 Dist. restrs. and SS energy: 6.013 (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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1254.225863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.225863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.168102 (E_RNA) where: Base-Base interactions energy: -884.042 where: short stacking energy: -357.494 Base-Backbone interact. energy: -1.714 local terms energy: -373.412534 where: bonds (distance) C4'-P energy: -68.223 bonds (distance) P-C4' energy: -66.076 flat angles C4'-P-C4' energy: -75.790 flat angles P-C4'-P energy: -61.837 tors. eta vs tors. theta energy: -101.486 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1212.367099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.367099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.460319 (E_RNA) where: Base-Base interactions energy: -858.940 where: short stacking energy: -340.338 Base-Backbone interact. energy: -2.188 local terms energy: -353.332971 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -102.865 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1172.805758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.805758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.975277 (E_RNA) where: Base-Base interactions energy: -842.131 where: short stacking energy: -338.695 Base-Backbone interact. energy: 3.707 local terms energy: -341.552139 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -68.669 flat angles C4'-P-C4' energy: -84.433 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -88.701 Dist. restrs. and SS energy: 7.170 (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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1022.690626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.690626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.279460 (E_RNA) where: Base-Base interactions energy: -726.181 where: short stacking energy: -287.734 Base-Backbone interact. energy: -2.654 local terms energy: -304.444021 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -68.973 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -70.197 Dist. restrs. and SS energy: 10.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1473.254917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.254917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.275978 (E_RNA) where: Base-Base interactions energy: -1036.426 where: short stacking energy: -426.038 Base-Backbone interact. energy: -1.936 local terms energy: -437.914237 where: bonds (distance) C4'-P energy: -80.147 bonds (distance) P-C4' energy: -76.894 flat angles C4'-P-C4' energy: -84.821 flat angles P-C4'-P energy: -65.113 tors. eta vs tors. theta energy: -130.939 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: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1446.244492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.244492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.592011 (E_RNA) where: Base-Base interactions energy: -1009.578 where: short stacking energy: -417.155 Base-Backbone interact. energy: 0.814 local terms energy: -439.827778 where: bonds (distance) C4'-P energy: -80.994 bonds (distance) P-C4' energy: -89.253 flat angles C4'-P-C4' energy: -89.958 flat angles P-C4'-P energy: -57.104 tors. eta vs tors. theta energy: -122.519 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: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1417.086772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.086772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.805494 (E_RNA) where: Base-Base interactions energy: -1003.725 where: short stacking energy: -411.959 Base-Backbone interact. energy: -2.414 local terms energy: -413.665874 where: bonds (distance) C4'-P energy: -72.422 bonds (distance) P-C4' energy: -74.542 flat angles C4'-P-C4' energy: -88.892 flat angles P-C4'-P energy: -55.422 tors. eta vs tors. theta energy: -122.389 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1373.031127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.031127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.172368 (E_RNA) where: Base-Base interactions energy: -966.890 where: short stacking energy: -395.690 Base-Backbone interact. energy: -0.551 local terms energy: -408.731788 where: bonds (distance) C4'-P energy: -76.564 bonds (distance) P-C4' energy: -75.629 flat angles C4'-P-C4' energy: -89.686 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -112.377 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: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1325.645053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.645053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.254732 (E_RNA) where: Base-Base interactions energy: -963.400 where: short stacking energy: -371.712 Base-Backbone interact. energy: 2.432 local terms energy: -367.286675 where: bonds (distance) C4'-P energy: -60.325 bonds (distance) P-C4' energy: -72.172 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -57.861 tors. eta vs tors. theta energy: -100.048 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: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1295.153041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.153041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.523558 (E_RNA) where: Base-Base interactions energy: -937.539 where: short stacking energy: -386.776 Base-Backbone interact. energy: 0.933 local terms energy: -361.917979 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -79.071 flat angles P-C4'-P energy: -47.634 tors. eta vs tors. theta energy: -116.753 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: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1240.362485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.362485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.054149 (E_RNA) where: Base-Base interactions energy: -907.187 where: short stacking energy: -359.285 Base-Backbone interact. energy: 1.969 local terms energy: -341.836020 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -72.573 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -104.977 Dist. restrs. and SS energy: 6.692 (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: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1174.966135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.966135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.891560 (E_RNA) where: Base-Base interactions energy: -842.748 where: short stacking energy: -329.306 Base-Backbone interact. energy: -0.510 local terms energy: -340.633076 where: bonds (distance) C4'-P energy: -66.698 bonds (distance) P-C4' energy: -63.749 flat angles C4'-P-C4' energy: -77.864 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -88.231 Dist. restrs. and SS energy: 8.925 (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: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1156.967937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.967937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.504452 (E_RNA) where: Base-Base interactions energy: -836.962 where: short stacking energy: -343.710 Base-Backbone interact. energy: 7.078 local terms energy: -332.620238 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -66.659 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -104.018 Dist. restrs. and SS energy: 5.537 (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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -990.125200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.125200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.268139 (E_RNA) where: Base-Base interactions energy: -728.142 where: short stacking energy: -281.384 Base-Backbone interact. energy: 3.871 local terms energy: -276.996992 where: bonds (distance) C4'-P energy: -72.375 bonds (distance) P-C4' energy: -59.584 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -58.941 Dist. restrs. and SS energy: 11.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1477.467255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.467255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.257238 (E_RNA) where: Base-Base interactions energy: -1055.227 where: short stacking energy: -427.802 Base-Backbone interact. energy: -1.966 local terms energy: -423.064658 where: bonds (distance) C4'-P energy: -77.205 bonds (distance) P-C4' energy: -73.362 flat angles C4'-P-C4' energy: -87.415 flat angles P-C4'-P energy: -58.869 tors. eta vs tors. theta energy: -126.213 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1441.280339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.280339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.191742 (E_RNA) where: Base-Base interactions energy: -1012.739 where: short stacking energy: -399.938 Base-Backbone interact. energy: 2.972 local terms energy: -434.424541 where: bonds (distance) C4'-P energy: -76.252 bonds (distance) P-C4' energy: -80.000 flat angles C4'-P-C4' energy: -91.742 flat angles P-C4'-P energy: -59.543 tors. eta vs tors. theta energy: -126.887 Dist. restrs. and SS energy: 2.911 (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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1401.281815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.281815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.971466 (E_RNA) where: Base-Base interactions energy: -974.677 where: short stacking energy: -404.941 Base-Backbone interact. energy: -2.207 local terms energy: -428.088097 where: bonds (distance) C4'-P energy: -71.904 bonds (distance) P-C4' energy: -88.760 flat angles C4'-P-C4' energy: -89.149 flat angles P-C4'-P energy: -55.865 tors. eta vs tors. theta energy: -122.410 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1408.781237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.781237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.267004 (E_RNA) where: Base-Base interactions energy: -1005.451 where: short stacking energy: -406.522 Base-Backbone interact. energy: -0.920 local terms energy: -404.895929 where: bonds (distance) C4'-P energy: -63.357 bonds (distance) P-C4' energy: -88.220 flat angles C4'-P-C4' energy: -76.233 flat angles P-C4'-P energy: -57.804 tors. eta vs tors. theta energy: -119.282 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1327.023852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.023852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.519208 (E_RNA) where: Base-Base interactions energy: -940.461 where: short stacking energy: -383.465 Base-Backbone interact. energy: -0.731 local terms energy: -388.327212 where: bonds (distance) C4'-P energy: -74.400 bonds (distance) P-C4' energy: -76.115 flat angles C4'-P-C4' energy: -77.064 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -109.411 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1254.932746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.932746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.952112 (E_RNA) where: Base-Base interactions energy: -873.918 where: short stacking energy: -346.390 Base-Backbone interact. energy: -1.455 local terms energy: -383.578991 where: bonds (distance) C4'-P energy: -78.484 bonds (distance) P-C4' energy: -63.724 flat angles C4'-P-C4' energy: -87.088 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -106.121 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1226.623091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.623091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.082951 (E_RNA) where: Base-Base interactions energy: -865.043 where: short stacking energy: -339.298 Base-Backbone interact. energy: 1.024 local terms energy: -369.064143 where: bonds (distance) C4'-P energy: -71.403 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -76.712 flat angles P-C4'-P energy: -51.708 tors. eta vs tors. theta energy: -104.449 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1174.589012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.589012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.259328 (E_RNA) where: Base-Base interactions energy: -856.343 where: short stacking energy: -330.053 Base-Backbone interact. energy: 1.311 local terms energy: -327.227670 where: bonds (distance) C4'-P energy: -67.160 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -69.791 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -90.942 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1167.324860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.324860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.232339 (E_RNA) where: Base-Base interactions energy: -824.741 where: short stacking energy: -318.306 Base-Backbone interact. energy: -0.253 local terms energy: -345.237617 where: bonds (distance) C4'-P energy: -70.827 bonds (distance) P-C4' energy: -74.372 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -86.615 Dist. restrs. and SS energy: 2.907 (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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1030.373195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.373195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.861586 (E_RNA) where: Base-Base interactions energy: -744.580 where: short stacking energy: -289.198 Base-Backbone interact. energy: -1.227 local terms energy: -294.054104 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -69.053 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -72.436 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: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1480.671231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.671231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.563928 (E_RNA) where: Base-Base interactions energy: -1038.299 where: short stacking energy: -431.763 Base-Backbone interact. energy: -3.416 local terms energy: -441.848254 where: bonds (distance) C4'-P energy: -74.210 bonds (distance) P-C4' energy: -92.012 flat angles C4'-P-C4' energy: -89.022 flat angles P-C4'-P energy: -59.868 tors. eta vs tors. theta energy: -126.737 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: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1438.398384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.398384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.415905 (E_RNA) where: Base-Base interactions energy: -1008.340 where: short stacking energy: -411.604 Base-Backbone interact. energy: -0.418 local terms energy: -432.657880 where: bonds (distance) C4'-P energy: -72.656 bonds (distance) P-C4' energy: -85.613 flat angles C4'-P-C4' energy: -87.771 flat angles P-C4'-P energy: -64.539 tors. eta vs tors. theta energy: -122.078 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: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1417.470404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.470404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.393631 (E_RNA) where: Base-Base interactions energy: -1004.292 where: short stacking energy: -408.772 Base-Backbone interact. energy: -1.662 local terms energy: -412.439312 where: bonds (distance) C4'-P energy: -75.305 bonds (distance) P-C4' energy: -72.072 flat angles C4'-P-C4' energy: -81.906 flat angles P-C4'-P energy: -57.774 tors. eta vs tors. theta energy: -125.382 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: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1420.970827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.970827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.724498 (E_RNA) where: Base-Base interactions energy: -984.666 where: short stacking energy: -405.233 Base-Backbone interact. energy: 2.280 local terms energy: -441.338838 where: bonds (distance) C4'-P energy: -76.495 bonds (distance) P-C4' energy: -81.429 flat angles C4'-P-C4' energy: -94.549 flat angles P-C4'-P energy: -69.149 tors. eta vs tors. theta energy: -119.717 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: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1301.827080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.827080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.636497 (E_RNA) where: Base-Base interactions energy: -918.450 where: short stacking energy: -343.424 Base-Backbone interact. energy: 1.026 local terms energy: -387.212653 where: bonds (distance) C4'-P energy: -66.867 bonds (distance) P-C4' energy: -72.802 flat angles C4'-P-C4' energy: -83.911 flat angles P-C4'-P energy: -61.049 tors. eta vs tors. theta energy: -102.584 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1273.579081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.579081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.539644 (E_RNA) where: Base-Base interactions energy: -909.442 where: short stacking energy: -373.255 Base-Backbone interact. energy: -2.331 local terms energy: -364.766681 where: bonds (distance) C4'-P energy: -67.657 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -75.208 flat angles P-C4'-P energy: -56.523 tors. eta vs tors. theta energy: -103.794 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1241.882588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.882588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.392525 (E_RNA) where: Base-Base interactions energy: -896.131 where: short stacking energy: -373.191 Base-Backbone interact. energy: 1.945 local terms energy: -356.206843 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -81.923 flat angles P-C4'-P energy: -48.388 tors. eta vs tors. theta energy: -112.485 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1171.635357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.635357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.556296 (E_RNA) where: Base-Base interactions energy: -844.156 where: short stacking energy: -342.557 Base-Backbone interact. energy: -2.153 local terms energy: -336.246461 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -69.709 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -91.843 Dist. restrs. and SS energy: 10.921 (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: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1130.559427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.559427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.583355 (E_RNA) where: Base-Base interactions energy: -815.431 where: short stacking energy: -332.906 Base-Backbone interact. energy: 1.925 local terms energy: -325.076989 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -73.112 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -91.539 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1009.537902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.537902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.380216 (E_RNA) where: Base-Base interactions energy: -734.824 where: short stacking energy: -288.690 Base-Backbone interact. energy: -0.817 local terms energy: -287.739171 where: bonds (distance) C4'-P energy: -70.875 bonds (distance) P-C4' energy: -66.728 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -65.076 Dist. restrs. and SS energy: 13.842 (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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1444.342559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.342559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.525469 (E_RNA) where: Base-Base interactions energy: -1013.433 where: short stacking energy: -402.466 Base-Backbone interact. energy: -0.933 local terms energy: -433.159322 where: bonds (distance) C4'-P energy: -80.047 bonds (distance) P-C4' energy: -83.596 flat angles C4'-P-C4' energy: -91.932 flat angles P-C4'-P energy: -54.469 tors. eta vs tors. theta energy: -123.115 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1474.030762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.030762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.097611 (E_RNA) where: Base-Base interactions energy: -1039.033 where: short stacking energy: -440.448 Base-Backbone interact. energy: 1.307 local terms energy: -439.371038 where: bonds (distance) C4'-P energy: -83.324 bonds (distance) P-C4' energy: -78.591 flat angles C4'-P-C4' energy: -92.837 flat angles P-C4'-P energy: -58.143 tors. eta vs tors. theta energy: -126.476 Dist. restrs. and SS energy: 3.067 (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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1434.753439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.753439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.135847 (E_RNA) where: Base-Base interactions energy: -1024.612 where: short stacking energy: -438.714 Base-Backbone interact. energy: -1.194 local terms energy: -411.329989 where: bonds (distance) C4'-P energy: -71.550 bonds (distance) P-C4' energy: -75.444 flat angles C4'-P-C4' energy: -86.574 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -126.185 Dist. restrs. and SS energy: 2.382 (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: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1391.534610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.534610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.437228 (E_RNA) where: Base-Base interactions energy: -986.126 where: short stacking energy: -390.559 Base-Backbone interact. energy: -0.623 local terms energy: -407.688222 where: bonds (distance) C4'-P energy: -69.805 bonds (distance) P-C4' energy: -80.371 flat angles C4'-P-C4' energy: -74.200 flat angles P-C4'-P energy: -63.965 tors. eta vs tors. theta energy: -119.348 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1288.647938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.647938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.560819 (E_RNA) where: Base-Base interactions energy: -919.220 where: short stacking energy: -378.259 Base-Backbone interact. energy: 4.470 local terms energy: -376.810759 where: bonds (distance) C4'-P energy: -67.005 bonds (distance) P-C4' energy: -63.560 flat angles C4'-P-C4' energy: -86.937 flat angles P-C4'-P energy: -55.972 tors. eta vs tors. theta energy: -103.337 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: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1296.605654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.605654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.716464 (E_RNA) where: Base-Base interactions energy: -919.032 where: short stacking energy: -373.767 Base-Backbone interact. energy: -1.384 local terms energy: -379.300795 where: bonds (distance) C4'-P energy: -63.225 bonds (distance) P-C4' energy: -71.988 flat angles C4'-P-C4' energy: -83.481 flat angles P-C4'-P energy: -53.630 tors. eta vs tors. theta energy: -106.977 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1230.414716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.414716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.416164 (E_RNA) where: Base-Base interactions energy: -860.660 where: short stacking energy: -341.520 Base-Backbone interact. energy: -1.806 local terms energy: -373.950655 where: bonds (distance) C4'-P energy: -67.975 bonds (distance) P-C4' energy: -76.223 flat angles C4'-P-C4' energy: -76.782 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -101.958 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1192.242561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.242561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.553174 (E_RNA) where: Base-Base interactions energy: -858.658 where: short stacking energy: -343.659 Base-Backbone interact. energy: 1.017 local terms energy: -343.912146 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -74.339 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -101.096 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1122.947328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.947328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.228062 (E_RNA) where: Base-Base interactions energy: -801.556 where: short stacking energy: -311.806 Base-Backbone interact. energy: -0.143 local terms energy: -334.529254 where: bonds (distance) C4'-P energy: -63.162 bonds (distance) P-C4' energy: -73.176 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -49.788 tors. eta vs tors. theta energy: -86.829 Dist. restrs. and SS energy: 13.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1041.864647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.864647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.330262 (E_RNA) where: Base-Base interactions energy: -728.676 where: short stacking energy: -289.697 Base-Backbone interact. energy: -1.410 local terms energy: -325.243936 where: bonds (distance) C4'-P energy: -62.632 bonds (distance) P-C4' energy: -69.775 flat angles C4'-P-C4' energy: -75.607 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -75.361 Dist. restrs. and SS energy: 13.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1459.816242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.816242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.180822 (E_RNA) where: Base-Base interactions energy: -1031.479 where: short stacking energy: -421.629 Base-Backbone interact. energy: -0.801 local terms energy: -430.901117 where: bonds (distance) C4'-P energy: -86.048 bonds (distance) P-C4' energy: -80.877 flat angles C4'-P-C4' energy: -87.857 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -118.492 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1466.879671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.879671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.830555 (E_RNA) where: Base-Base interactions energy: -1058.004 where: short stacking energy: -445.542 Base-Backbone interact. energy: -1.403 local terms energy: -410.422781 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -68.512 flat angles C4'-P-C4' energy: -91.117 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -131.119 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: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1450.010574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.010574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.983332 (E_RNA) where: Base-Base interactions energy: -1028.286 where: short stacking energy: -430.503 Base-Backbone interact. energy: -1.571 local terms energy: -423.126091 where: bonds (distance) C4'-P energy: -79.510 bonds (distance) P-C4' energy: -80.110 flat angles C4'-P-C4' energy: -75.990 flat angles P-C4'-P energy: -58.108 tors. eta vs tors. theta energy: -129.408 Dist. restrs. and SS energy: 2.973 (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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1404.127936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.127936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.083139 (E_RNA) where: Base-Base interactions energy: -1008.351 where: short stacking energy: -407.778 Base-Backbone interact. energy: -2.003 local terms energy: -396.729359 where: bonds (distance) C4'-P energy: -71.953 bonds (distance) P-C4' energy: -69.957 flat angles C4'-P-C4' energy: -77.280 flat angles P-C4'-P energy: -59.380 tors. eta vs tors. theta energy: -118.159 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: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1281.753928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.753928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.990525 (E_RNA) where: Base-Base interactions energy: -931.376 where: short stacking energy: -384.602 Base-Backbone interact. energy: 3.108 local terms energy: -356.722366 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -68.448 flat angles C4'-P-C4' energy: -77.951 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -103.761 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1289.281678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.281678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.562119 (E_RNA) where: Base-Base interactions energy: -926.026 where: short stacking energy: -361.935 Base-Backbone interact. energy: 7.223 local terms energy: -371.759104 where: bonds (distance) C4'-P energy: -75.847 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -80.633 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -107.745 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1259.260225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.260225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.354918 (E_RNA) where: Base-Base interactions energy: -879.581 where: short stacking energy: -353.575 Base-Backbone interact. energy: -0.285 local terms energy: -384.488694 where: bonds (distance) C4'-P energy: -65.236 bonds (distance) P-C4' energy: -72.746 flat angles C4'-P-C4' energy: -79.983 flat angles P-C4'-P energy: -60.218 tors. eta vs tors. theta energy: -106.306 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1192.013641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.013641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.902371 (E_RNA) where: Base-Base interactions energy: -849.387 where: short stacking energy: -346.763 Base-Backbone interact. energy: -0.555 local terms energy: -350.960434 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -76.526 flat angles C4'-P-C4' energy: -74.100 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -107.756 Dist. restrs. and SS energy: 8.889 (S_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: 451 Temperature: 1.300000 Total energy: -1170.655830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.655830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.033493 (E_RNA) where: Base-Base interactions energy: -851.077 where: short stacking energy: -316.572 Base-Backbone interact. energy: 0.448 local terms energy: -328.403711 where: bonds (distance) C4'-P energy: -73.657 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -91.913 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1052.006815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.006815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.090576 (E_RNA) where: Base-Base interactions energy: -740.165 where: short stacking energy: -305.316 Base-Backbone interact. energy: -2.257 local terms energy: -323.669041 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -59.486 flat angles C4'-P-C4' energy: -75.901 flat angles P-C4'-P energy: -48.268 tors. eta vs tors. theta energy: -93.904 Dist. restrs. and SS energy: 14.084 (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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1444.005013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.005013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.049560 (E_RNA) where: Base-Base interactions energy: -1019.052 where: short stacking energy: -418.028 Base-Backbone interact. energy: 1.711 local terms energy: -432.708650 where: bonds (distance) C4'-P energy: -80.786 bonds (distance) P-C4' energy: -81.912 flat angles C4'-P-C4' energy: -91.824 flat angles P-C4'-P energy: -61.110 tors. eta vs tors. theta energy: -117.076 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1453.200185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.200185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.048028 (E_RNA) where: Base-Base interactions energy: -1026.758 where: short stacking energy: -423.801 Base-Backbone interact. energy: -1.451 local terms energy: -426.838627 where: bonds (distance) C4'-P energy: -83.480 bonds (distance) P-C4' energy: -85.509 flat angles C4'-P-C4' energy: -79.883 flat angles P-C4'-P energy: -56.284 tors. eta vs tors. theta energy: -121.683 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1431.713464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.713464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.444253 (E_RNA) where: Base-Base interactions energy: -1003.147 where: short stacking energy: -423.427 Base-Backbone interact. energy: -1.369 local terms energy: -430.928182 where: bonds (distance) C4'-P energy: -72.402 bonds (distance) P-C4' energy: -78.386 flat angles C4'-P-C4' energy: -85.086 flat angles P-C4'-P energy: -69.577 tors. eta vs tors. theta energy: -125.477 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1379.477157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.477157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.273019 (E_RNA) where: Base-Base interactions energy: -1005.700 where: short stacking energy: -414.055 Base-Backbone interact. energy: -1.648 local terms energy: -374.924660 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -68.380 flat angles C4'-P-C4' energy: -82.162 flat angles P-C4'-P energy: -53.761 tors. eta vs tors. theta energy: -111.172 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1319.213951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.213951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.352357 (E_RNA) where: Base-Base interactions energy: -940.380 where: short stacking energy: -375.690 Base-Backbone interact. energy: -2.857 local terms energy: -378.116107 where: bonds (distance) C4'-P energy: -64.213 bonds (distance) P-C4' energy: -62.975 flat angles C4'-P-C4' energy: -86.845 flat angles P-C4'-P energy: -56.538 tors. eta vs tors. theta energy: -107.545 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: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1247.128667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.128667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.753534 (E_RNA) where: Base-Base interactions energy: -890.846 where: short stacking energy: -355.173 Base-Backbone interact. energy: -1.592 local terms energy: -359.315886 where: bonds (distance) C4'-P energy: -72.877 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -71.504 flat angles P-C4'-P energy: -55.803 tors. eta vs tors. theta energy: -93.690 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1241.468715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.468715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.640672 (E_RNA) where: Base-Base interactions energy: -886.233 where: short stacking energy: -359.910 Base-Backbone interact. energy: -2.095 local terms energy: -357.312955 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -59.911 flat angles C4'-P-C4' energy: -76.290 flat angles P-C4'-P energy: -56.033 tors. eta vs tors. theta energy: -106.377 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1197.041596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.041596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.094997 (E_RNA) where: Base-Base interactions energy: -848.800 where: short stacking energy: -336.207 Base-Backbone interact. energy: 0.074 local terms energy: -359.368988 where: bonds (distance) C4'-P energy: -64.481 bonds (distance) P-C4' energy: -71.404 flat angles C4'-P-C4' energy: -82.939 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -101.860 Dist. restrs. and SS energy: 11.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1147.833862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.833862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.944572 (E_RNA) where: Base-Base interactions energy: -819.807 where: short stacking energy: -331.453 Base-Backbone interact. energy: -0.452 local terms energy: -339.685858 where: bonds (distance) C4'-P energy: -62.456 bonds (distance) P-C4' energy: -77.543 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -88.204 Dist. restrs. and SS energy: 12.111 (S_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: 452 Temperature: 1.350000 Total energy: -1002.701669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.701669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.642337 (E_RNA) where: Base-Base interactions energy: -718.840 where: short stacking energy: -302.699 Base-Backbone interact. energy: -3.413 local terms energy: -298.389056 where: bonds (distance) C4'-P energy: -63.744 bonds (distance) P-C4' energy: -62.077 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -75.294 Dist. restrs. and SS energy: 17.941 (S_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: 453 Temperature: 0.900000 Total energy: -1462.078825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.078825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.585088 (E_RNA) where: Base-Base interactions energy: -1036.453 where: short stacking energy: -429.227 Base-Backbone interact. energy: -3.720 local terms energy: -424.412461 where: bonds (distance) C4'-P energy: -68.435 bonds (distance) P-C4' energy: -76.772 flat angles C4'-P-C4' energy: -91.912 flat angles P-C4'-P energy: -67.123 tors. eta vs tors. theta energy: -120.171 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1477.634526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.634526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.579196 (E_RNA) where: Base-Base interactions energy: -1045.959 where: short stacking energy: -439.132 Base-Backbone interact. energy: -1.525 local terms energy: -432.094774 where: bonds (distance) C4'-P energy: -72.269 bonds (distance) P-C4' energy: -76.426 flat angles C4'-P-C4' energy: -86.034 flat angles P-C4'-P energy: -66.788 tors. eta vs tors. theta energy: -130.578 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1429.251421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.251421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.594214 (E_RNA) where: Base-Base interactions energy: -1014.915 where: short stacking energy: -421.820 Base-Backbone interact. energy: 0.657 local terms energy: -417.335453 where: bonds (distance) C4'-P energy: -77.751 bonds (distance) P-C4' energy: -69.639 flat angles C4'-P-C4' energy: -91.003 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -120.282 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1348.083782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.083782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.875241 (E_RNA) where: Base-Base interactions energy: -940.616 where: short stacking energy: -388.103 Base-Backbone interact. energy: -0.710 local terms energy: -409.549716 where: bonds (distance) C4'-P energy: -78.868 bonds (distance) P-C4' energy: -81.979 flat angles C4'-P-C4' energy: -78.131 flat angles P-C4'-P energy: -56.901 tors. eta vs tors. theta energy: -113.672 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1333.534476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.534476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.357314 (E_RNA) where: Base-Base interactions energy: -973.326 where: short stacking energy: -371.016 Base-Backbone interact. energy: -0.458 local terms energy: -364.573376 where: bonds (distance) C4'-P energy: -59.442 bonds (distance) P-C4' energy: -79.790 flat angles C4'-P-C4' energy: -74.126 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -113.256 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: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1308.578551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.578551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.106009 (E_RNA) where: Base-Base interactions energy: -925.479 where: short stacking energy: -380.509 Base-Backbone interact. energy: -2.018 local terms energy: -387.608660 where: bonds (distance) C4'-P energy: -71.892 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -79.889 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -115.071 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1220.692997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.692997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.104864 (E_RNA) where: Base-Base interactions energy: -878.033 where: short stacking energy: -367.247 Base-Backbone interact. energy: -0.096 local terms energy: -345.975883 where: bonds (distance) C4'-P energy: -70.203 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -78.676 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -99.017 Dist. restrs. and SS energy: 3.412 (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: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1219.849923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.849923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.881901 (E_RNA) where: Base-Base interactions energy: -875.808 where: short stacking energy: -346.655 Base-Backbone interact. energy: 2.456 local terms energy: -349.530267 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -53.391 tors. eta vs tors. theta energy: -104.681 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1170.984689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.984689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.796298 (E_RNA) where: Base-Base interactions energy: -853.855 where: short stacking energy: -351.481 Base-Backbone interact. energy: 1.050 local terms energy: -323.991359 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -107.391 Dist. restrs. and SS energy: 5.812 (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: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1026.984931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.984931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.126879 (E_RNA) where: Base-Base interactions energy: -747.950 where: short stacking energy: -299.287 Base-Backbone interact. energy: 1.965 local terms energy: -291.141504 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -83.956 Dist. restrs. and SS energy: 10.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1480.424246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.424246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.158379 (E_RNA) where: Base-Base interactions energy: -1035.902 where: short stacking energy: -423.511 Base-Backbone interact. energy: -1.074 local terms energy: -445.182319 where: bonds (distance) C4'-P energy: -77.218 bonds (distance) P-C4' energy: -84.864 flat angles C4'-P-C4' energy: -87.894 flat angles P-C4'-P energy: -63.063 tors. eta vs tors. theta energy: -132.143 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1412.872059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.872059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.446549 (E_RNA) where: Base-Base interactions energy: -994.191 where: short stacking energy: -418.312 Base-Backbone interact. energy: 6.639 local terms energy: -428.894741 where: bonds (distance) C4'-P energy: -75.872 bonds (distance) P-C4' energy: -82.608 flat angles C4'-P-C4' energy: -88.490 flat angles P-C4'-P energy: -62.573 tors. eta vs tors. theta energy: -119.352 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1445.811044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.811044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.920576 (E_RNA) where: Base-Base interactions energy: -1044.098 where: short stacking energy: -420.962 Base-Backbone interact. energy: -0.625 local terms energy: -406.197897 where: bonds (distance) C4'-P energy: -78.908 bonds (distance) P-C4' energy: -66.905 flat angles C4'-P-C4' energy: -78.361 flat angles P-C4'-P energy: -55.219 tors. eta vs tors. theta energy: -126.804 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1364.110504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.110504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.349458 (E_RNA) where: Base-Base interactions energy: -975.934 where: short stacking energy: -398.322 Base-Backbone interact. energy: 0.404 local terms energy: -390.818929 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -73.634 flat angles C4'-P-C4' energy: -89.294 flat angles P-C4'-P energy: -58.977 tors. eta vs tors. theta energy: -112.197 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1341.268218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.268218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.567580 (E_RNA) where: Base-Base interactions energy: -949.490 where: short stacking energy: -384.339 Base-Backbone interact. energy: 0.113 local terms energy: -394.190495 where: bonds (distance) C4'-P energy: -62.101 bonds (distance) P-C4' energy: -72.171 flat angles C4'-P-C4' energy: -85.348 flat angles P-C4'-P energy: -63.481 tors. eta vs tors. theta energy: -111.091 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1278.848305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.848305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.807916 (E_RNA) where: Base-Base interactions energy: -918.525 where: short stacking energy: -364.241 Base-Backbone interact. energy: -2.529 local terms energy: -363.753941 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -64.646 flat angles C4'-P-C4' energy: -77.787 flat angles P-C4'-P energy: -61.713 tors. eta vs tors. theta energy: -105.439 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1264.050130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.050130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.254508 (E_RNA) where: Base-Base interactions energy: -869.476 where: short stacking energy: -359.012 Base-Backbone interact. energy: -3.445 local terms energy: -394.333547 where: bonds (distance) C4'-P energy: -66.422 bonds (distance) P-C4' energy: -75.753 flat angles C4'-P-C4' energy: -81.953 flat angles P-C4'-P energy: -61.276 tors. eta vs tors. theta energy: -108.928 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1170.895215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.895215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.910704 (E_RNA) where: Base-Base interactions energy: -818.540 where: short stacking energy: -318.489 Base-Backbone interact. energy: -1.581 local terms energy: -355.788935 where: bonds (distance) C4'-P energy: -64.176 bonds (distance) P-C4' energy: -59.197 flat angles C4'-P-C4' energy: -83.899 flat angles P-C4'-P energy: -61.049 tors. eta vs tors. theta energy: -87.468 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1171.882714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.882714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.658720 (E_RNA) where: Base-Base interactions energy: -848.808 where: short stacking energy: -358.564 Base-Backbone interact. energy: -2.625 local terms energy: -333.226383 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -69.512 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -111.296 Dist. restrs. and SS energy: 12.776 (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: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1044.020903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.020903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.670753 (E_RNA) where: Base-Base interactions energy: -747.481 where: short stacking energy: -286.080 Base-Backbone interact. energy: 1.447 local terms energy: -305.636991 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -72.277 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -80.396 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1484.581890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.581890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.364884 (E_RNA) where: Base-Base interactions energy: -1042.584 where: short stacking energy: -444.167 Base-Backbone interact. energy: -4.136 local terms energy: -441.644498 where: bonds (distance) C4'-P energy: -84.453 bonds (distance) P-C4' energy: -72.476 flat angles C4'-P-C4' energy: -96.551 flat angles P-C4'-P energy: -56.334 tors. eta vs tors. theta energy: -131.831 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1435.950449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.950449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.116797 (E_RNA) where: Base-Base interactions energy: -1000.947 where: short stacking energy: -421.647 Base-Backbone interact. energy: 1.240 local terms energy: -440.409183 where: bonds (distance) C4'-P energy: -77.959 bonds (distance) P-C4' energy: -72.534 flat angles C4'-P-C4' energy: -96.621 flat angles P-C4'-P energy: -71.643 tors. eta vs tors. theta energy: -121.653 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1430.818373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.818373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.409910 (E_RNA) where: Base-Base interactions energy: -1009.596 where: short stacking energy: -400.298 Base-Backbone interact. energy: -2.192 local terms energy: -422.622607 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -79.090 flat angles C4'-P-C4' energy: -89.585 flat angles P-C4'-P energy: -64.401 tors. eta vs tors. theta energy: -119.361 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1351.301605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.301605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.293686 (E_RNA) where: Base-Base interactions energy: -960.597 where: short stacking energy: -392.151 Base-Backbone interact. energy: -1.053 local terms energy: -392.642960 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -67.982 flat angles C4'-P-C4' energy: -79.475 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -115.518 Dist. restrs. and SS energy: 2.992 (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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1338.295159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.295159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.610147 (E_RNA) where: Base-Base interactions energy: -963.252 where: short stacking energy: -398.510 Base-Backbone interact. energy: 6.699 local terms energy: -387.056739 where: bonds (distance) C4'-P energy: -68.602 bonds (distance) P-C4' energy: -67.003 flat angles C4'-P-C4' energy: -79.670 flat angles P-C4'-P energy: -57.350 tors. eta vs tors. theta energy: -114.431 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1281.751984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.751984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.340452 (E_RNA) where: Base-Base interactions energy: -919.511 where: short stacking energy: -376.205 Base-Backbone interact. energy: -2.306 local terms energy: -366.523332 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -73.211 flat angles C4'-P-C4' energy: -82.072 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -107.006 Dist. restrs. and SS energy: 6.588 (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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1252.363712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.363712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.463517 (E_RNA) where: Base-Base interactions energy: -897.561 where: short stacking energy: -378.193 Base-Backbone interact. energy: 1.097 local terms energy: -360.999354 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -67.729 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -103.970 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1218.059379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.059379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.484013 (E_RNA) where: Base-Base interactions energy: -868.470 where: short stacking energy: -340.091 Base-Backbone interact. energy: -2.571 local terms energy: -351.443341 where: bonds (distance) C4'-P energy: -66.076 bonds (distance) P-C4' energy: -71.235 flat angles C4'-P-C4' energy: -69.887 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -106.689 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: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1190.351888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.351888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.244127 (E_RNA) where: Base-Base interactions energy: -838.181 where: short stacking energy: -338.328 Base-Backbone interact. energy: 3.117 local terms energy: -360.179531 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -72.087 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -102.959 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1052.156385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.156385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.527969 (E_RNA) where: Base-Base interactions energy: -759.978 where: short stacking energy: -299.169 Base-Backbone interact. energy: 2.615 local terms energy: -310.164090 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -57.109 tors. eta vs tors. theta energy: -77.316 Dist. restrs. and SS energy: 15.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1473.047272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.047272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.410178 (E_RNA) where: Base-Base interactions energy: -1024.997 where: short stacking energy: -445.135 Base-Backbone interact. energy: -3.456 local terms energy: -448.957388 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -88.016 flat angles C4'-P-C4' energy: -88.086 flat angles P-C4'-P energy: -70.131 tors. eta vs tors. theta energy: -129.019 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: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1420.646572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.646572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.101471 (E_RNA) where: Base-Base interactions energy: -1015.980 where: short stacking energy: -419.936 Base-Backbone interact. energy: -0.603 local terms energy: -406.519378 where: bonds (distance) C4'-P energy: -77.869 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -92.587 flat angles P-C4'-P energy: -55.833 tors. eta vs tors. theta energy: -118.814 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: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1432.031100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.031100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.148567 (E_RNA) where: Base-Base interactions energy: -1021.818 where: short stacking energy: -398.943 Base-Backbone interact. energy: -0.002 local terms energy: -414.328347 where: bonds (distance) C4'-P energy: -78.735 bonds (distance) P-C4' energy: -76.994 flat angles C4'-P-C4' energy: -80.068 flat angles P-C4'-P energy: -61.678 tors. eta vs tors. theta energy: -116.854 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: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1328.713267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.713267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.494771 (E_RNA) where: Base-Base interactions energy: -968.853 where: short stacking energy: -387.233 Base-Backbone interact. energy: -1.276 local terms energy: -361.366164 where: bonds (distance) C4'-P energy: -58.462 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -87.007 flat angles P-C4'-P energy: -53.470 tors. eta vs tors. theta energy: -104.471 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: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1315.825465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.825465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.318321 (E_RNA) where: Base-Base interactions energy: -913.799 where: short stacking energy: -364.417 Base-Backbone interact. energy: -0.819 local terms energy: -404.700203 where: bonds (distance) C4'-P energy: -79.957 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -85.338 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -113.923 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1220.365565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.365565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.588813 (E_RNA) where: Base-Base interactions energy: -881.950 where: short stacking energy: -360.612 Base-Backbone interact. energy: 4.653 local terms energy: -351.291896 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -65.105 flat angles C4'-P-C4' energy: -75.242 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -94.421 Dist. restrs. and SS energy: 8.223 (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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1260.369383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.369383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.530086 (E_RNA) where: Base-Base interactions energy: -877.341 where: short stacking energy: -354.306 Base-Backbone interact. energy: -2.174 local terms energy: -385.015538 where: bonds (distance) C4'-P energy: -68.068 bonds (distance) P-C4' energy: -66.719 flat angles C4'-P-C4' energy: -88.719 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -102.992 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: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1221.403760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.403760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.011703 (E_RNA) where: Base-Base interactions energy: -877.920 where: short stacking energy: -357.681 Base-Backbone interact. energy: 8.404 local terms energy: -357.495399 where: bonds (distance) C4'-P energy: -69.333 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -50.869 tors. eta vs tors. theta energy: -99.417 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1166.698844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.698844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.777533 (E_RNA) where: Base-Base interactions energy: -838.287 where: short stacking energy: -349.059 Base-Backbone interact. energy: -2.563 local terms energy: -335.927511 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -75.351 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -100.799 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1018.946669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.946669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.176025 (E_RNA) where: Base-Base interactions energy: -736.192 where: short stacking energy: -307.185 Base-Backbone interact. energy: -3.493 local terms energy: -299.490436 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -81.427 Dist. restrs. and SS energy: 20.229 (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: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1492.224868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.224868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.078763 (E_RNA) where: Base-Base interactions energy: -1043.339 where: short stacking energy: -436.661 Base-Backbone interact. energy: -0.420 local terms energy: -451.319648 where: bonds (distance) C4'-P energy: -82.319 bonds (distance) P-C4' energy: -75.548 flat angles C4'-P-C4' energy: -99.124 flat angles P-C4'-P energy: -62.349 tors. eta vs tors. theta energy: -131.980 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: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1440.214365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.214365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.994971 (E_RNA) where: Base-Base interactions energy: -1028.141 where: short stacking energy: -406.425 Base-Backbone interact. energy: 6.597 local terms energy: -422.450667 where: bonds (distance) C4'-P energy: -72.984 bonds (distance) P-C4' energy: -74.181 flat angles C4'-P-C4' energy: -88.829 flat angles P-C4'-P energy: -62.678 tors. eta vs tors. theta energy: -123.779 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: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1401.293067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.293067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.776282 (E_RNA) where: Base-Base interactions energy: -981.521 where: short stacking energy: -405.865 Base-Backbone interact. energy: -2.429 local terms energy: -422.826690 where: bonds (distance) C4'-P energy: -75.774 bonds (distance) P-C4' energy: -78.491 flat angles C4'-P-C4' energy: -90.557 flat angles P-C4'-P energy: -51.838 tors. eta vs tors. theta energy: -126.167 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1358.039390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.039390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.359728 (E_RNA) where: Base-Base interactions energy: -958.261 where: short stacking energy: -401.518 Base-Backbone interact. energy: -1.798 local terms energy: -399.301090 where: bonds (distance) C4'-P energy: -73.041 bonds (distance) P-C4' energy: -76.668 flat angles C4'-P-C4' energy: -76.064 flat angles P-C4'-P energy: -55.679 tors. eta vs tors. theta energy: -117.849 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1321.302445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.302445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.731051 (E_RNA) where: Base-Base interactions energy: -940.672 where: short stacking energy: -378.832 Base-Backbone interact. energy: -0.871 local terms energy: -385.188697 where: bonds (distance) C4'-P energy: -71.687 bonds (distance) P-C4' energy: -69.258 flat angles C4'-P-C4' energy: -87.849 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -104.801 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1274.032860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.032860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.089950 (E_RNA) where: Base-Base interactions energy: -922.624 where: short stacking energy: -370.805 Base-Backbone interact. energy: -1.863 local terms energy: -354.602662 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -75.717 flat angles C4'-P-C4' energy: -69.749 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -106.200 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: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1206.508181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.508181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.042229 (E_RNA) where: Base-Base interactions energy: -876.670 where: short stacking energy: -350.158 Base-Backbone interact. energy: 0.207 local terms energy: -332.580054 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -73.065 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -99.985 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1221.833027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.833027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.780758 (E_RNA) where: Base-Base interactions energy: -870.470 where: short stacking energy: -345.962 Base-Backbone interact. energy: 0.100 local terms energy: -355.410213 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -73.035 flat angles C4'-P-C4' energy: -81.037 flat angles P-C4'-P energy: -56.562 tors. eta vs tors. theta energy: -95.115 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: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1127.393525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.393525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.900603 (E_RNA) where: Base-Base interactions energy: -832.005 where: short stacking energy: -329.200 Base-Backbone interact. energy: -1.158 local terms energy: -301.738408 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -86.959 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -985.120978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.120978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.571533 (E_RNA) where: Base-Base interactions energy: -703.951 where: short stacking energy: -293.804 Base-Backbone interact. energy: -2.360 local terms energy: -296.260637 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -74.858 Dist. restrs. and SS energy: 17.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1469.188498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.188498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.527244 (E_RNA) where: Base-Base interactions energy: -1027.765 where: short stacking energy: -424.405 Base-Backbone interact. energy: -1.855 local terms energy: -443.907356 where: bonds (distance) C4'-P energy: -78.647 bonds (distance) P-C4' energy: -79.353 flat angles C4'-P-C4' energy: -87.493 flat angles P-C4'-P energy: -62.055 tors. eta vs tors. theta energy: -136.360 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1445.324756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.324756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.725799 (E_RNA) where: Base-Base interactions energy: -1028.390 where: short stacking energy: -416.463 Base-Backbone interact. energy: 6.995 local terms energy: -426.330775 where: bonds (distance) C4'-P energy: -78.747 bonds (distance) P-C4' energy: -78.175 flat angles C4'-P-C4' energy: -80.386 flat angles P-C4'-P energy: -60.472 tors. eta vs tors. theta energy: -128.550 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1438.372852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.372852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.061063 (E_RNA) where: Base-Base interactions energy: -1004.287 where: short stacking energy: -420.716 Base-Backbone interact. energy: 0.032 local terms energy: -439.806289 where: bonds (distance) C4'-P energy: -77.895 bonds (distance) P-C4' energy: -85.516 flat angles C4'-P-C4' energy: -86.814 flat angles P-C4'-P energy: -67.837 tors. eta vs tors. theta energy: -121.745 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: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1378.763392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.763392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.951205 (E_RNA) where: Base-Base interactions energy: -976.003 where: short stacking energy: -386.304 Base-Backbone interact. energy: 0.160 local terms energy: -405.107920 where: bonds (distance) C4'-P energy: -73.272 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -83.569 flat angles P-C4'-P energy: -58.745 tors. eta vs tors. theta energy: -119.339 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1339.430306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.430306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.294644 (E_RNA) where: Base-Base interactions energy: -941.049 where: short stacking energy: -383.640 Base-Backbone interact. energy: -1.475 local terms energy: -400.770079 where: bonds (distance) C4'-P energy: -66.892 bonds (distance) P-C4' energy: -76.497 flat angles C4'-P-C4' energy: -91.514 flat angles P-C4'-P energy: -47.401 tors. eta vs tors. theta energy: -118.467 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: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1240.026171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.026171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.021309 (E_RNA) where: Base-Base interactions energy: -864.249 where: short stacking energy: -342.998 Base-Backbone interact. energy: -2.302 local terms energy: -376.470356 where: bonds (distance) C4'-P energy: -69.826 bonds (distance) P-C4' energy: -70.265 flat angles C4'-P-C4' energy: -77.351 flat angles P-C4'-P energy: -56.424 tors. eta vs tors. theta energy: -102.604 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1262.990143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.990143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.233949 (E_RNA) where: Base-Base interactions energy: -892.057 where: short stacking energy: -361.865 Base-Backbone interact. energy: 1.007 local terms energy: -375.184878 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -75.327 flat angles C4'-P-C4' energy: -76.510 flat angles P-C4'-P energy: -58.108 tors. eta vs tors. theta energy: -102.787 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1138.912429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.912429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.177067 (E_RNA) where: Base-Base interactions energy: -828.309 where: short stacking energy: -332.539 Base-Backbone interact. energy: -0.776 local terms energy: -316.091247 where: bonds (distance) C4'-P energy: -61.627 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -65.499 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -90.247 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1131.880426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.880426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.531812 (E_RNA) where: Base-Base interactions energy: -827.282 where: short stacking energy: -328.729 Base-Backbone interact. energy: 1.440 local terms energy: -316.689674 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -53.862 tors. eta vs tors. theta energy: -93.557 Dist. restrs. and SS energy: 10.651 (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: 458 Temperature: 1.350000 Total energy: -1021.327356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.327356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.825378 (E_RNA) where: Base-Base interactions energy: -724.455 where: short stacking energy: -293.485 Base-Backbone interact. energy: 0.124 local terms energy: -308.494113 where: bonds (distance) C4'-P energy: -68.293 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1475.206352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.206352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.270638 (E_RNA) where: Base-Base interactions energy: -1043.761 where: short stacking energy: -432.376 Base-Backbone interact. energy: 1.860 local terms energy: -436.369501 where: bonds (distance) C4'-P energy: -70.382 bonds (distance) P-C4' energy: -82.934 flat angles C4'-P-C4' energy: -89.159 flat angles P-C4'-P energy: -64.068 tors. eta vs tors. theta energy: -129.827 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1465.683932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.683932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.461800 (E_RNA) where: Base-Base interactions energy: -1058.335 where: short stacking energy: -429.687 Base-Backbone interact. energy: 2.689 local terms energy: -412.815589 where: bonds (distance) C4'-P energy: -72.760 bonds (distance) P-C4' energy: -69.393 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -69.058 tors. eta vs tors. theta energy: -126.832 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1397.978644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.978644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.342928 (E_RNA) where: Base-Base interactions energy: -977.335 where: short stacking energy: -388.310 Base-Backbone interact. energy: -1.470 local terms energy: -424.538368 where: bonds (distance) C4'-P energy: -68.150 bonds (distance) P-C4' energy: -85.001 flat angles C4'-P-C4' energy: -93.723 flat angles P-C4'-P energy: -66.633 tors. eta vs tors. theta energy: -111.032 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1380.162623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.162623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.482576 (E_RNA) where: Base-Base interactions energy: -969.536 where: short stacking energy: -385.553 Base-Backbone interact. energy: 2.815 local terms energy: -414.762379 where: bonds (distance) C4'-P energy: -83.829 bonds (distance) P-C4' energy: -68.180 flat angles C4'-P-C4' energy: -83.740 flat angles P-C4'-P energy: -64.094 tors. eta vs tors. theta energy: -114.919 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1340.197134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.197134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.766556 (E_RNA) where: Base-Base interactions energy: -980.541 where: short stacking energy: -405.751 Base-Backbone interact. energy: -1.323 local terms energy: -360.902555 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -75.467 flat angles P-C4'-P energy: -54.001 tors. eta vs tors. theta energy: -113.369 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: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1276.686997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.686997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.206874 (E_RNA) where: Base-Base interactions energy: -893.081 where: short stacking energy: -364.635 Base-Backbone interact. energy: -1.044 local terms energy: -386.081819 where: bonds (distance) C4'-P energy: -69.192 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -77.921 flat angles P-C4'-P energy: -54.835 tors. eta vs tors. theta energy: -109.202 Dist. restrs. and SS energy: 3.520 (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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1261.329614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.329614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.582849 (E_RNA) where: Base-Base interactions energy: -923.206 where: short stacking energy: -384.523 Base-Backbone interact. energy: -1.781 local terms energy: -339.595981 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -81.486 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -102.009 Dist. restrs. and SS energy: 3.253 (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: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1191.764918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.764918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.886989 (E_RNA) where: Base-Base interactions energy: -836.476 where: short stacking energy: -322.615 Base-Backbone interact. energy: 2.029 local terms energy: -364.439957 where: bonds (distance) C4'-P energy: -67.737 bonds (distance) P-C4' energy: -76.247 flat angles C4'-P-C4' energy: -84.042 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -89.717 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1145.878673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.878673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.672646 (E_RNA) where: Base-Base interactions energy: -797.981 where: short stacking energy: -316.514 Base-Backbone interact. energy: -1.350 local terms energy: -357.341196 where: bonds (distance) C4'-P energy: -81.099 bonds (distance) P-C4' energy: -68.314 flat angles C4'-P-C4' energy: -85.213 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: 10.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -993.730337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.730337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.181456 (E_RNA) where: Base-Base interactions energy: -714.835 where: short stacking energy: -292.844 Base-Backbone interact. energy: 0.633 local terms energy: -292.978782 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -66.557 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -74.183 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1490.097300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.097300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.271234 (E_RNA) where: Base-Base interactions energy: -1057.327 where: short stacking energy: -431.268 Base-Backbone interact. energy: -1.532 local terms energy: -434.412031 where: bonds (distance) C4'-P energy: -74.309 bonds (distance) P-C4' energy: -79.312 flat angles C4'-P-C4' energy: -94.127 flat angles P-C4'-P energy: -63.101 tors. eta vs tors. theta energy: -123.563 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1444.587630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.587630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.952711 (E_RNA) where: Base-Base interactions energy: -1020.810 where: short stacking energy: -432.120 Base-Backbone interact. energy: -1.363 local terms energy: -426.779855 where: bonds (distance) C4'-P energy: -77.013 bonds (distance) P-C4' energy: -74.797 flat angles C4'-P-C4' energy: -88.373 flat angles P-C4'-P energy: -55.380 tors. eta vs tors. theta energy: -131.216 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1417.716013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.716013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.530978 (E_RNA) where: Base-Base interactions energy: -985.656 where: short stacking energy: -405.356 Base-Backbone interact. energy: -2.855 local terms energy: -432.019495 where: bonds (distance) C4'-P energy: -77.675 bonds (distance) P-C4' energy: -73.942 flat angles C4'-P-C4' energy: -94.612 flat angles P-C4'-P energy: -63.148 tors. eta vs tors. theta energy: -122.644 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: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1383.180532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.180532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.771594 (E_RNA) where: Base-Base interactions energy: -978.254 where: short stacking energy: -395.511 Base-Backbone interact. energy: 2.725 local terms energy: -410.242757 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -81.844 flat angles C4'-P-C4' energy: -87.414 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -116.866 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1340.694216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.694216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.259265 (E_RNA) where: Base-Base interactions energy: -962.374 where: short stacking energy: -401.987 Base-Backbone interact. energy: 1.105 local terms energy: -381.989613 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -71.490 flat angles C4'-P-C4' energy: -88.705 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -109.679 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1260.776241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.776241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.161862 (E_RNA) where: Base-Base interactions energy: -900.998 where: short stacking energy: -368.417 Base-Backbone interact. energy: -2.007 local terms energy: -368.156454 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -72.713 flat angles C4'-P-C4' energy: -75.312 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -112.677 Dist. restrs. and SS energy: 10.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1277.994248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.994248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.917599 (E_RNA) where: Base-Base interactions energy: -906.975 where: short stacking energy: -355.744 Base-Backbone interact. energy: -2.531 local terms energy: -372.411891 where: bonds (distance) C4'-P energy: -70.797 bonds (distance) P-C4' energy: -69.788 flat angles C4'-P-C4' energy: -75.140 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -98.963 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1171.153389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.153389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.216192 (E_RNA) where: Base-Base interactions energy: -836.107 where: short stacking energy: -340.754 Base-Backbone interact. energy: 2.528 local terms energy: -343.637259 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -78.058 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -88.896 Dist. restrs. and SS energy: 6.063 (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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1167.329262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.329262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.675247 (E_RNA) where: Base-Base interactions energy: -834.687 where: short stacking energy: -342.832 Base-Backbone interact. energy: 2.808 local terms energy: -346.795500 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -79.028 flat angles P-C4'-P energy: -54.254 tors. eta vs tors. theta energy: -96.811 Dist. restrs. and SS energy: 11.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1039.885322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.885322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.359567 (E_RNA) where: Base-Base interactions energy: -743.077 where: short stacking energy: -300.897 Base-Backbone interact. energy: 2.164 local terms energy: -308.446562 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -80.397 Dist. restrs. and SS energy: 9.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1498.480662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.480662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.097496 (E_RNA) where: Base-Base interactions energy: -1050.691 where: short stacking energy: -436.258 Base-Backbone interact. energy: 4.749 local terms energy: -455.155719 where: bonds (distance) C4'-P energy: -79.150 bonds (distance) P-C4' energy: -88.915 flat angles C4'-P-C4' energy: -94.277 flat angles P-C4'-P energy: -67.446 tors. eta vs tors. theta energy: -125.368 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: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1430.262687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.262687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.704060 (E_RNA) where: Base-Base interactions energy: -1002.562 where: short stacking energy: -399.910 Base-Backbone interact. energy: -0.497 local terms energy: -429.645309 where: bonds (distance) C4'-P energy: -82.898 bonds (distance) P-C4' energy: -80.542 flat angles C4'-P-C4' energy: -88.264 flat angles P-C4'-P energy: -59.215 tors. eta vs tors. theta energy: -118.726 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1431.747519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.747519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.139133 (E_RNA) where: Base-Base interactions energy: -1006.249 where: short stacking energy: -411.729 Base-Backbone interact. energy: -1.311 local terms energy: -424.579684 where: bonds (distance) C4'-P energy: -76.479 bonds (distance) P-C4' energy: -81.015 flat angles C4'-P-C4' energy: -76.877 flat angles P-C4'-P energy: -56.793 tors. eta vs tors. theta energy: -133.416 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1368.542282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.542282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.097732 (E_RNA) where: Base-Base interactions energy: -962.349 where: short stacking energy: -394.405 Base-Backbone interact. energy: -1.549 local terms energy: -410.199218 where: bonds (distance) C4'-P energy: -64.860 bonds (distance) P-C4' energy: -77.743 flat angles C4'-P-C4' energy: -84.269 flat angles P-C4'-P energy: -61.912 tors. eta vs tors. theta energy: -121.416 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1318.045037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.045037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.223275 (E_RNA) where: Base-Base interactions energy: -930.754 where: short stacking energy: -382.944 Base-Backbone interact. energy: -1.586 local terms energy: -388.883664 where: bonds (distance) C4'-P energy: -71.620 bonds (distance) P-C4' energy: -72.494 flat angles C4'-P-C4' energy: -87.137 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -107.679 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: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1325.864989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.864989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.470944 (E_RNA) where: Base-Base interactions energy: -939.798 where: short stacking energy: -385.420 Base-Backbone interact. energy: -1.346 local terms energy: -387.326996 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -77.070 flat angles C4'-P-C4' energy: -80.591 flat angles P-C4'-P energy: -56.174 tors. eta vs tors. theta energy: -106.727 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1254.939505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.939505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.988795 (E_RNA) where: Base-Base interactions energy: -887.537 where: short stacking energy: -349.681 Base-Backbone interact. energy: -0.793 local terms energy: -373.658927 where: bonds (distance) C4'-P energy: -69.832 bonds (distance) P-C4' energy: -65.607 flat angles C4'-P-C4' energy: -84.820 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -99.910 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1182.326922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.326922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.612383 (E_RNA) where: Base-Base interactions energy: -845.863 where: short stacking energy: -317.085 Base-Backbone interact. energy: -2.221 local terms energy: -339.528862 where: bonds (distance) C4'-P energy: -67.574 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -92.131 Dist. restrs. and SS energy: 5.285 (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: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1189.331709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.331709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.592059 (E_RNA) where: Base-Base interactions energy: -854.557 where: short stacking energy: -333.271 Base-Backbone interact. energy: 4.905 local terms energy: -341.940174 where: bonds (distance) C4'-P energy: -69.712 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -71.518 flat angles P-C4'-P energy: -55.012 tors. eta vs tors. theta energy: -100.801 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: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1073.000064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.000064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.541442 (E_RNA) where: Base-Base interactions energy: -760.380 where: short stacking energy: -305.730 Base-Backbone interact. energy: -1.408 local terms energy: -322.754192 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -67.937 flat angles C4'-P-C4' energy: -73.578 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -83.202 Dist. restrs. and SS energy: 11.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1482.918010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.918010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.843017 (E_RNA) where: Base-Base interactions energy: -1043.291 where: short stacking energy: -425.181 Base-Backbone interact. energy: -0.768 local terms energy: -446.784225 where: bonds (distance) C4'-P energy: -76.424 bonds (distance) P-C4' energy: -80.979 flat angles C4'-P-C4' energy: -97.992 flat angles P-C4'-P energy: -63.140 tors. eta vs tors. theta energy: -128.250 Dist. restrs. and SS energy: 7.925 (S_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: 462 Temperature: 0.950000 Total energy: -1422.016494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.016494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.247011 (E_RNA) where: Base-Base interactions energy: -1003.089 where: short stacking energy: -408.291 Base-Backbone interact. energy: -1.914 local terms energy: -419.244012 where: bonds (distance) C4'-P energy: -76.678 bonds (distance) P-C4' energy: -80.728 flat angles C4'-P-C4' energy: -85.582 flat angles P-C4'-P energy: -60.012 tors. eta vs tors. theta energy: -116.243 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: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1394.415822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.415822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.348417 (E_RNA) where: Base-Base interactions energy: -995.062 where: short stacking energy: -424.169 Base-Backbone interact. energy: 1.939 local terms energy: -406.225045 where: bonds (distance) C4'-P energy: -66.236 bonds (distance) P-C4' energy: -71.488 flat angles C4'-P-C4' energy: -89.147 flat angles P-C4'-P energy: -56.536 tors. eta vs tors. theta energy: -122.818 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1383.326436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.326436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.388079 (E_RNA) where: Base-Base interactions energy: -984.681 where: short stacking energy: -400.184 Base-Backbone interact. energy: -4.060 local terms energy: -395.646956 where: bonds (distance) C4'-P energy: -70.632 bonds (distance) P-C4' energy: -74.538 flat angles C4'-P-C4' energy: -87.988 flat angles P-C4'-P energy: -48.712 tors. eta vs tors. theta energy: -113.777 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1334.821685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.821685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.028022 (E_RNA) where: Base-Base interactions energy: -955.959 where: short stacking energy: -387.918 Base-Backbone interact. energy: -2.198 local terms energy: -379.871392 where: bonds (distance) C4'-P energy: -68.592 bonds (distance) P-C4' energy: -62.162 flat angles C4'-P-C4' energy: -80.544 flat angles P-C4'-P energy: -55.896 tors. eta vs tors. theta energy: -112.677 Dist. restrs. and SS energy: 3.206 (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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1279.914279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.914279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.320894 (E_RNA) where: Base-Base interactions energy: -919.405 where: short stacking energy: -374.893 Base-Backbone interact. energy: -4.286 local terms energy: -360.629618 where: bonds (distance) C4'-P energy: -58.371 bonds (distance) P-C4' energy: -77.434 flat angles C4'-P-C4' energy: -73.937 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -99.896 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1231.349457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.349457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.930586 (E_RNA) where: Base-Base interactions energy: -886.222 where: short stacking energy: -348.576 Base-Backbone interact. energy: -0.673 local terms energy: -350.035505 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -69.174 flat angles P-C4'-P energy: -57.051 tors. eta vs tors. theta energy: -108.731 Dist. restrs. and SS energy: 5.581 (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: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1175.813753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.813753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.349630 (E_RNA) where: Base-Base interactions energy: -835.662 where: short stacking energy: -352.211 Base-Backbone interact. energy: -2.320 local terms energy: -345.367197 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -64.176 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -55.623 tors. eta vs tors. theta energy: -96.247 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1203.974064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.974064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.660731 (E_RNA) where: Base-Base interactions energy: -853.438 where: short stacking energy: -347.555 Base-Backbone interact. energy: 4.832 local terms energy: -361.055109 where: bonds (distance) C4'-P energy: -54.989 bonds (distance) P-C4' energy: -72.198 flat angles C4'-P-C4' energy: -88.426 flat angles P-C4'-P energy: -47.386 tors. eta vs tors. theta energy: -98.056 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -997.303257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.303257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.794155 (E_RNA) where: Base-Base interactions energy: -713.000 where: short stacking energy: -277.282 Base-Backbone interact. energy: 3.764 local terms energy: -299.557630 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -81.906 flat angles P-C4'-P energy: -51.378 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: 11.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1482.354708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.354708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.148313 (E_RNA) where: Base-Base interactions energy: -1044.443 where: short stacking energy: -437.132 Base-Backbone interact. energy: -5.288 local terms energy: -439.417816 where: bonds (distance) C4'-P energy: -77.904 bonds (distance) P-C4' energy: -86.651 flat angles C4'-P-C4' energy: -91.633 flat angles P-C4'-P energy: -69.712 tors. eta vs tors. theta energy: -113.518 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1426.295389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.295389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.388360 (E_RNA) where: Base-Base interactions energy: -1033.793 where: short stacking energy: -415.180 Base-Backbone interact. energy: -3.104 local terms energy: -391.491434 where: bonds (distance) C4'-P energy: -68.785 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -81.009 flat angles P-C4'-P energy: -48.933 tors. eta vs tors. theta energy: -116.891 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1391.055125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.055125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.558766 (E_RNA) where: Base-Base interactions energy: -989.137 where: short stacking energy: -408.514 Base-Backbone interact. energy: 0.686 local terms energy: -404.107605 where: bonds (distance) C4'-P energy: -64.700 bonds (distance) P-C4' energy: -69.484 flat angles C4'-P-C4' energy: -84.887 flat angles P-C4'-P energy: -59.411 tors. eta vs tors. theta energy: -125.625 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: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1389.100417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.100417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.889857 (E_RNA) where: Base-Base interactions energy: -984.484 where: short stacking energy: -422.571 Base-Backbone interact. energy: 2.018 local terms energy: -407.424439 where: bonds (distance) C4'-P energy: -76.185 bonds (distance) P-C4' energy: -66.352 flat angles C4'-P-C4' energy: -89.077 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -122.697 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: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1338.160283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.160283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.027540 (E_RNA) where: Base-Base interactions energy: -953.898 where: short stacking energy: -389.056 Base-Backbone interact. energy: 4.109 local terms energy: -392.238439 where: bonds (distance) C4'-P energy: -69.248 bonds (distance) P-C4' energy: -80.007 flat angles C4'-P-C4' energy: -88.037 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -111.226 Dist. restrs. and SS energy: 3.867 (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: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1256.146655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.146655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.073847 (E_RNA) where: Base-Base interactions energy: -890.006 where: short stacking energy: -348.814 Base-Backbone interact. energy: -2.197 local terms energy: -366.870591 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -74.389 flat angles C4'-P-C4' energy: -80.934 flat angles P-C4'-P energy: -55.222 tors. eta vs tors. theta energy: -97.674 Dist. restrs. and SS energy: 2.927 (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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1238.405157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.405157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.918197 (E_RNA) where: Base-Base interactions energy: -903.944 where: short stacking energy: -368.733 Base-Backbone interact. energy: 2.114 local terms energy: -344.088385 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -73.693 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -110.258 Dist. restrs. and SS energy: 7.513 (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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1205.827298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.827298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.226571 (E_RNA) where: Base-Base interactions energy: -861.658 where: short stacking energy: -346.627 Base-Backbone interact. energy: 1.346 local terms energy: -350.915132 where: bonds (distance) C4'-P energy: -72.270 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -84.718 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -103.872 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1130.970203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.970203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.021828 (E_RNA) where: Base-Base interactions energy: -841.997 where: short stacking energy: -340.484 Base-Backbone interact. energy: 9.126 local terms energy: -310.151424 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -66.241 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -88.088 Dist. restrs. and SS energy: 12.052 (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: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1018.775400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.775400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.032621 (E_RNA) where: Base-Base interactions energy: -723.327 where: short stacking energy: -271.026 Base-Backbone interact. energy: -2.201 local terms energy: -302.504565 where: bonds (distance) C4'-P energy: -64.173 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -77.193 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1473.960488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.960488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.835967 (E_RNA) where: Base-Base interactions energy: -1039.859 where: short stacking energy: -431.598 Base-Backbone interact. energy: -2.772 local terms energy: -434.204960 where: bonds (distance) C4'-P energy: -74.411 bonds (distance) P-C4' energy: -76.951 flat angles C4'-P-C4' energy: -94.642 flat angles P-C4'-P energy: -62.270 tors. eta vs tors. theta energy: -125.931 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: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1441.086092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.086092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.626083 (E_RNA) where: Base-Base interactions energy: -1028.839 where: short stacking energy: -420.130 Base-Backbone interact. energy: 5.879 local terms energy: -419.666903 where: bonds (distance) C4'-P energy: -72.686 bonds (distance) P-C4' energy: -79.165 flat angles C4'-P-C4' energy: -87.665 flat angles P-C4'-P energy: -59.263 tors. eta vs tors. theta energy: -120.886 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: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1420.957993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.957993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.880513 (E_RNA) where: Base-Base interactions energy: -1008.072 where: short stacking energy: -427.199 Base-Backbone interact. energy: 6.464 local terms energy: -420.272844 where: bonds (distance) C4'-P energy: -81.958 bonds (distance) P-C4' energy: -78.568 flat angles C4'-P-C4' energy: -78.006 flat angles P-C4'-P energy: -58.588 tors. eta vs tors. theta energy: -123.152 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: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1379.084542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.084542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.576928 (E_RNA) where: Base-Base interactions energy: -981.973 where: short stacking energy: -413.178 Base-Backbone interact. energy: 0.846 local terms energy: -400.450384 where: bonds (distance) C4'-P energy: -78.370 bonds (distance) P-C4' energy: -75.779 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -50.657 tors. eta vs tors. theta energy: -117.676 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1327.085348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.085348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.808181 (E_RNA) where: Base-Base interactions energy: -949.121 where: short stacking energy: -399.510 Base-Backbone interact. energy: 0.759 local terms energy: -385.446343 where: bonds (distance) C4'-P energy: -62.229 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -92.046 flat angles P-C4'-P energy: -53.708 tors. eta vs tors. theta energy: -112.239 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1269.638131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.638131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.261356 (E_RNA) where: Base-Base interactions energy: -922.754 where: short stacking energy: -361.216 Base-Backbone interact. energy: -2.275 local terms energy: -349.232630 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -58.469 flat angles C4'-P-C4' energy: -80.638 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -104.177 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1241.300675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.300675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.569308 (E_RNA) where: Base-Base interactions energy: -879.634 where: short stacking energy: -358.545 Base-Backbone interact. energy: 1.163 local terms energy: -368.098473 where: bonds (distance) C4'-P energy: -74.093 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -84.838 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -96.422 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1190.917344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.917344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.062075 (E_RNA) where: Base-Base interactions energy: -852.860 where: short stacking energy: -348.535 Base-Backbone interact. energy: 3.113 local terms energy: -348.315332 where: bonds (distance) C4'-P energy: -73.624 bonds (distance) P-C4' energy: -69.789 flat angles C4'-P-C4' energy: -76.180 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -88.561 Dist. restrs. and SS energy: 7.145 (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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1126.094763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.094763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.299041 (E_RNA) where: Base-Base interactions energy: -805.135 where: short stacking energy: -324.835 Base-Backbone interact. energy: 0.127 local terms energy: -330.291184 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -69.054 flat angles C4'-P-C4' energy: -73.860 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -89.023 Dist. restrs. and SS energy: 9.204 (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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1000.681998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.681998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.298619 (E_RNA) where: Base-Base interactions energy: -729.828 where: short stacking energy: -293.305 Base-Backbone interact. energy: 0.598 local terms energy: -286.067807 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: 14.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1466.032311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.032311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.486557 (E_RNA) where: Base-Base interactions energy: -1049.794 where: short stacking energy: -440.861 Base-Backbone interact. energy: 6.976 local terms energy: -425.668964 where: bonds (distance) C4'-P energy: -78.939 bonds (distance) P-C4' energy: -84.668 flat angles C4'-P-C4' energy: -86.007 flat angles P-C4'-P energy: -55.721 tors. eta vs tors. theta energy: -120.335 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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1448.712947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.712947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.010683 (E_RNA) where: Base-Base interactions energy: -1031.878 where: short stacking energy: -406.110 Base-Backbone interact. energy: -1.276 local terms energy: -416.857454 where: bonds (distance) C4'-P energy: -69.579 bonds (distance) P-C4' energy: -82.151 flat angles C4'-P-C4' energy: -82.881 flat angles P-C4'-P energy: -61.452 tors. eta vs tors. theta energy: -120.794 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1433.375663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.375663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.737456 (E_RNA) where: Base-Base interactions energy: -998.028 where: short stacking energy: -419.960 Base-Backbone interact. energy: -2.917 local terms energy: -433.792446 where: bonds (distance) C4'-P energy: -71.741 bonds (distance) P-C4' energy: -81.196 flat angles C4'-P-C4' energy: -87.620 flat angles P-C4'-P energy: -67.692 tors. eta vs tors. theta energy: -125.545 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1330.285117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.285117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.506891 (E_RNA) where: Base-Base interactions energy: -944.478 where: short stacking energy: -388.349 Base-Backbone interact. energy: -1.004 local terms energy: -387.024452 where: bonds (distance) C4'-P energy: -67.711 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -85.563 flat angles P-C4'-P energy: -61.768 tors. eta vs tors. theta energy: -112.225 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: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1339.197233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.197233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.376328 (E_RNA) where: Base-Base interactions energy: -951.243 where: short stacking energy: -394.081 Base-Backbone interact. energy: -0.590 local terms energy: -392.543867 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -69.805 flat angles C4'-P-C4' energy: -87.223 flat angles P-C4'-P energy: -56.072 tors. eta vs tors. theta energy: -119.121 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1302.882308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.882308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.717007 (E_RNA) where: Base-Base interactions energy: -932.103 where: short stacking energy: -382.165 Base-Backbone interact. energy: 3.817 local terms energy: -376.430367 where: bonds (distance) C4'-P energy: -69.332 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -78.429 flat angles P-C4'-P energy: -57.437 tors. eta vs tors. theta energy: -111.763 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1222.420401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.420401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.689506 (E_RNA) where: Base-Base interactions energy: -864.134 where: short stacking energy: -349.293 Base-Backbone interact. energy: 6.186 local terms energy: -366.741212 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -79.710 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -106.707 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1216.683769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.683769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.943825 (E_RNA) where: Base-Base interactions energy: -861.703 where: short stacking energy: -351.916 Base-Backbone interact. energy: 2.990 local terms energy: -364.231411 where: bonds (distance) C4'-P energy: -63.844 bonds (distance) P-C4' energy: -75.178 flat angles C4'-P-C4' energy: -76.333 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -98.229 Dist. restrs. and SS energy: 6.260 (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: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1193.979561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.979561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.762708 (E_RNA) where: Base-Base interactions energy: -850.202 where: short stacking energy: -355.977 Base-Backbone interact. energy: -0.249 local terms energy: -351.311698 where: bonds (distance) C4'-P energy: -66.994 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -76.158 flat angles P-C4'-P energy: -57.058 tors. eta vs tors. theta energy: -95.128 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1019.551193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.551193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.262098 (E_RNA) where: Base-Base interactions energy: -737.198 where: short stacking energy: -283.244 Base-Backbone interact. energy: 7.434 local terms energy: -300.498232 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -67.184 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -72.290 Dist. restrs. and SS energy: 10.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1492.188584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.188584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.963152 (E_RNA) where: Base-Base interactions energy: -1046.223 where: short stacking energy: -429.711 Base-Backbone interact. energy: -2.440 local terms energy: -445.299987 where: bonds (distance) C4'-P energy: -86.877 bonds (distance) P-C4' energy: -71.435 flat angles C4'-P-C4' energy: -92.895 flat angles P-C4'-P energy: -68.524 tors. eta vs tors. theta energy: -125.568 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: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1450.039945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.039945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.587805 (E_RNA) where: Base-Base interactions energy: -1033.140 where: short stacking energy: -417.054 Base-Backbone interact. energy: -1.958 local terms energy: -417.489918 where: bonds (distance) C4'-P energy: -76.558 bonds (distance) P-C4' energy: -79.997 flat angles C4'-P-C4' energy: -88.865 flat angles P-C4'-P energy: -50.107 tors. eta vs tors. theta energy: -121.963 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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1404.057074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.057074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.890427 (E_RNA) where: Base-Base interactions energy: -991.987 where: short stacking energy: -400.203 Base-Backbone interact. energy: 1.698 local terms energy: -414.601358 where: bonds (distance) C4'-P energy: -81.859 bonds (distance) P-C4' energy: -79.710 flat angles C4'-P-C4' energy: -88.340 flat angles P-C4'-P energy: -50.737 tors. eta vs tors. theta energy: -113.956 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1361.151759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.151759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.194061 (E_RNA) where: Base-Base interactions energy: -965.909 where: short stacking energy: -395.876 Base-Backbone interact. energy: -1.703 local terms energy: -395.581899 where: bonds (distance) C4'-P energy: -76.206 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -80.163 flat angles P-C4'-P energy: -59.301 tors. eta vs tors. theta energy: -109.126 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1330.384706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.384706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.243085 (E_RNA) where: Base-Base interactions energy: -964.256 where: short stacking energy: -389.255 Base-Backbone interact. energy: 4.686 local terms energy: -383.672530 where: bonds (distance) C4'-P energy: -75.883 bonds (distance) P-C4' energy: -62.181 flat angles C4'-P-C4' energy: -82.120 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -112.282 Dist. restrs. and SS energy: 12.858 (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: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1270.839418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.839418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.661834 (E_RNA) where: Base-Base interactions energy: -921.944 where: short stacking energy: -380.939 Base-Backbone interact. energy: -1.571 local terms energy: -351.147402 where: bonds (distance) C4'-P energy: -63.879 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -86.544 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -108.532 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1196.629542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.629542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.603110 (E_RNA) where: Base-Base interactions energy: -861.303 where: short stacking energy: -337.761 Base-Backbone interact. energy: 2.406 local terms energy: -340.706395 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -67.607 flat angles C4'-P-C4' energy: -77.115 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -86.515 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1204.486771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.486771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.705204 (E_RNA) where: Base-Base interactions energy: -882.685 where: short stacking energy: -367.297 Base-Backbone interact. energy: 2.517 local terms energy: -332.536467 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -77.180 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -106.707 Dist. restrs. and SS energy: 8.218 (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: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1215.277198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.277198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.644969 (E_RNA) where: Base-Base interactions energy: -867.427 where: short stacking energy: -332.608 Base-Backbone interact. energy: -1.807 local terms energy: -348.410422 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -63.825 flat angles C4'-P-C4' energy: -81.179 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -89.879 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1082.228584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.228584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.400063 (E_RNA) where: Base-Base interactions energy: -757.598 where: short stacking energy: -310.513 Base-Backbone interact. energy: 0.905 local terms energy: -338.707499 where: bonds (distance) C4'-P energy: -68.391 bonds (distance) P-C4' energy: -65.532 flat angles C4'-P-C4' energy: -69.242 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -95.650 Dist. restrs. and SS energy: 13.171 (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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1469.462816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.462816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.085594 (E_RNA) where: Base-Base interactions energy: -1033.101 where: short stacking energy: -422.355 Base-Backbone interact. energy: 0.146 local terms energy: -438.131119 where: bonds (distance) C4'-P energy: -78.517 bonds (distance) P-C4' energy: -83.940 flat angles C4'-P-C4' energy: -93.380 flat angles P-C4'-P energy: -65.764 tors. eta vs tors. theta energy: -116.530 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1451.271670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.271670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.542695 (E_RNA) where: Base-Base interactions energy: -1023.508 where: short stacking energy: -414.448 Base-Backbone interact. energy: -2.182 local terms energy: -426.852935 where: bonds (distance) C4'-P energy: -80.576 bonds (distance) P-C4' energy: -87.787 flat angles C4'-P-C4' energy: -88.967 flat angles P-C4'-P energy: -54.120 tors. eta vs tors. theta energy: -115.403 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: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1423.832900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.832900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.812289 (E_RNA) where: Base-Base interactions energy: -1016.034 where: short stacking energy: -405.126 Base-Backbone interact. energy: -2.295 local terms energy: -408.482748 where: bonds (distance) C4'-P energy: -75.253 bonds (distance) P-C4' energy: -64.944 flat angles C4'-P-C4' energy: -89.406 flat angles P-C4'-P energy: -60.239 tors. eta vs tors. theta energy: -118.641 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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1377.567480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.567480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.066537 (E_RNA) where: Base-Base interactions energy: -985.619 where: short stacking energy: -410.622 Base-Backbone interact. energy: -2.630 local terms energy: -391.817632 where: bonds (distance) C4'-P energy: -63.733 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -88.151 flat angles P-C4'-P energy: -58.093 tors. eta vs tors. theta energy: -116.975 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: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1316.889030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.889030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.692146 (E_RNA) where: Base-Base interactions energy: -940.796 where: short stacking energy: -381.342 Base-Backbone interact. energy: 3.529 local terms energy: -385.424739 where: bonds (distance) C4'-P energy: -75.764 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -54.012 tors. eta vs tors. theta energy: -118.460 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1288.415483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.415483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.573975 (E_RNA) where: Base-Base interactions energy: -915.283 where: short stacking energy: -367.938 Base-Backbone interact. energy: 1.794 local terms energy: -379.085752 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -61.718 flat angles C4'-P-C4' energy: -79.023 flat angles P-C4'-P energy: -61.528 tors. eta vs tors. theta energy: -108.851 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1260.905953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.905953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.104431 (E_RNA) where: Base-Base interactions energy: -909.230 where: short stacking energy: -362.405 Base-Backbone interact. energy: 7.706 local terms energy: -365.580938 where: bonds (distance) C4'-P energy: -70.258 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -84.151 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -104.466 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1207.545864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.545864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.281809 (E_RNA) where: Base-Base interactions energy: -865.083 where: short stacking energy: -363.236 Base-Backbone interact. energy: -2.079 local terms energy: -347.120350 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -65.426 flat angles C4'-P-C4' energy: -79.769 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -109.310 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1151.550121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.550121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.089433 (E_RNA) where: Base-Base interactions energy: -820.925 where: short stacking energy: -326.110 Base-Backbone interact. energy: -1.284 local terms energy: -334.880677 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -68.442 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -50.423 tors. eta vs tors. theta energy: -90.052 Dist. restrs. and SS energy: 5.539 (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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1080.219453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.219453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.050735 (E_RNA) where: Base-Base interactions energy: -771.771 where: short stacking energy: -319.543 Base-Backbone interact. energy: -0.599 local terms energy: -315.680615 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -69.206 flat angles C4'-P-C4' energy: -72.918 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -81.624 Dist. restrs. and SS energy: 7.831 (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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1458.372692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.372692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.079918 (E_RNA) where: Base-Base interactions energy: -1041.042 where: short stacking energy: -415.239 Base-Backbone interact. energy: 0.583 local terms energy: -418.620704 where: bonds (distance) C4'-P energy: -71.572 bonds (distance) P-C4' energy: -78.043 flat angles C4'-P-C4' energy: -90.011 flat angles P-C4'-P energy: -63.407 tors. eta vs tors. theta energy: -115.588 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1446.407686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.407686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.332710 (E_RNA) where: Base-Base interactions energy: -1029.543 where: short stacking energy: -403.761 Base-Backbone interact. energy: -1.483 local terms energy: -418.306412 where: bonds (distance) C4'-P energy: -71.769 bonds (distance) P-C4' energy: -76.675 flat angles C4'-P-C4' energy: -91.841 flat angles P-C4'-P energy: -55.887 tors. eta vs tors. theta energy: -122.136 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: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1398.576026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.576026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.517701 (E_RNA) where: Base-Base interactions energy: -976.754 where: short stacking energy: -395.369 Base-Backbone interact. energy: -1.492 local terms energy: -422.271987 where: bonds (distance) C4'-P energy: -74.081 bonds (distance) P-C4' energy: -76.126 flat angles C4'-P-C4' energy: -88.458 flat angles P-C4'-P energy: -63.034 tors. eta vs tors. theta energy: -120.573 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1398.641964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.641964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.913457 (E_RNA) where: Base-Base interactions energy: -969.158 where: short stacking energy: -410.672 Base-Backbone interact. energy: -2.753 local terms energy: -431.002164 where: bonds (distance) C4'-P energy: -74.352 bonds (distance) P-C4' energy: -83.153 flat angles C4'-P-C4' energy: -91.592 flat angles P-C4'-P energy: -60.860 tors. eta vs tors. theta energy: -121.046 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: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1360.672409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.672409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.587480 (E_RNA) where: Base-Base interactions energy: -962.731 where: short stacking energy: -405.289 Base-Backbone interact. energy: 6.356 local terms energy: -406.212803 where: bonds (distance) C4'-P energy: -74.100 bonds (distance) P-C4' energy: -72.305 flat angles C4'-P-C4' energy: -85.244 flat angles P-C4'-P energy: -62.854 tors. eta vs tors. theta energy: -111.711 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1307.748195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.748195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.893813 (E_RNA) where: Base-Base interactions energy: -920.244 where: short stacking energy: -381.820 Base-Backbone interact. energy: -0.205 local terms energy: -391.444430 where: bonds (distance) C4'-P energy: -71.799 bonds (distance) P-C4' energy: -74.929 flat angles C4'-P-C4' energy: -78.014 flat angles P-C4'-P energy: -55.585 tors. eta vs tors. theta energy: -111.118 Dist. restrs. and SS energy: 4.146 (S_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: 468 Temperature: 1.200000 Total energy: -1232.597615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.597615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.006975 (E_RNA) where: Base-Base interactions energy: -892.784 where: short stacking energy: -354.934 Base-Backbone interact. energy: 4.381 local terms energy: -348.603688 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -64.896 flat angles C4'-P-C4' energy: -81.605 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -108.874 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: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1188.362925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.362925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.352966 (E_RNA) where: Base-Base interactions energy: -857.697 where: short stacking energy: -342.144 Base-Backbone interact. energy: -2.837 local terms energy: -331.818862 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -62.054 flat angles C4'-P-C4' energy: -77.089 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -93.050 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: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1099.538787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.538787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.610493 (E_RNA) where: Base-Base interactions energy: -806.357 where: short stacking energy: -301.777 Base-Backbone interact. energy: -1.481 local terms energy: -298.773203 where: bonds (distance) C4'-P energy: -64.251 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -79.316 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1026.688668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.688668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.008557 (E_RNA) where: Base-Base interactions energy: -708.449 where: short stacking energy: -276.956 Base-Backbone interact. energy: -0.978 local terms energy: -331.581803 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -82.428 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -79.979 Dist. restrs. and SS energy: 14.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1470.101229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.101229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.847339 (E_RNA) where: Base-Base interactions energy: -1047.203 where: short stacking energy: -439.628 Base-Backbone interact. energy: 1.762 local terms energy: -425.406251 where: bonds (distance) C4'-P energy: -85.288 bonds (distance) P-C4' energy: -75.325 flat angles C4'-P-C4' energy: -92.015 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -122.620 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1449.257230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.257230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.372102 (E_RNA) where: Base-Base interactions energy: -1016.382 where: short stacking energy: -412.008 Base-Backbone interact. energy: -1.549 local terms energy: -433.441380 where: bonds (distance) C4'-P energy: -77.936 bonds (distance) P-C4' energy: -69.964 flat angles C4'-P-C4' energy: -95.337 flat angles P-C4'-P energy: -64.955 tors. eta vs tors. theta energy: -125.249 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: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1393.701290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.701290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.099011 (E_RNA) where: Base-Base interactions energy: -983.155 where: short stacking energy: -406.338 Base-Backbone interact. energy: -1.321 local terms energy: -410.623418 where: bonds (distance) C4'-P energy: -83.693 bonds (distance) P-C4' energy: -73.655 flat angles C4'-P-C4' energy: -83.342 flat angles P-C4'-P energy: -51.625 tors. eta vs tors. theta energy: -118.308 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1403.562693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.562693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.911223 (E_RNA) where: Base-Base interactions energy: -989.515 where: short stacking energy: -423.468 Base-Backbone interact. energy: -0.522 local terms energy: -417.873958 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -75.497 flat angles C4'-P-C4' energy: -84.771 flat angles P-C4'-P energy: -60.625 tors. eta vs tors. theta energy: -126.728 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1344.498729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.498729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.879310 (E_RNA) where: Base-Base interactions energy: -937.277 where: short stacking energy: -368.042 Base-Backbone interact. energy: 6.070 local terms energy: -417.672151 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -89.506 flat angles C4'-P-C4' energy: -87.870 flat angles P-C4'-P energy: -58.095 tors. eta vs tors. theta energy: -111.750 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1275.917639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.917639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.163336 (E_RNA) where: Base-Base interactions energy: -894.639 where: short stacking energy: -360.075 Base-Backbone interact. energy: 0.132 local terms energy: -384.655433 where: bonds (distance) C4'-P energy: -63.673 bonds (distance) P-C4' energy: -71.324 flat angles C4'-P-C4' energy: -83.754 flat angles P-C4'-P energy: -59.231 tors. eta vs tors. theta energy: -106.674 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1266.675378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.675378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.043466 (E_RNA) where: Base-Base interactions energy: -904.398 where: short stacking energy: -360.153 Base-Backbone interact. energy: -1.364 local terms energy: -364.281225 where: bonds (distance) C4'-P energy: -70.510 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -75.185 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -103.862 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: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1171.247242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.247242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.327767 (E_RNA) where: Base-Base interactions energy: -856.722 where: short stacking energy: -340.436 Base-Backbone interact. energy: -0.058 local terms energy: -316.547870 where: bonds (distance) C4'-P energy: -58.233 bonds (distance) P-C4' energy: -61.666 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -83.365 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1157.553257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.553257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.095671 (E_RNA) where: Base-Base interactions energy: -838.307 where: short stacking energy: -336.886 Base-Backbone interact. energy: -0.424 local terms energy: -324.364927 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -90.270 Dist. restrs. and SS energy: 5.542 (S_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: 469 Temperature: 1.350000 Total energy: -1051.803727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.803727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.568059 (E_RNA) where: Base-Base interactions energy: -752.448 where: short stacking energy: -298.858 Base-Backbone interact. energy: -1.536 local terms energy: -310.584145 where: bonds (distance) C4'-P energy: -70.836 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -67.736 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 12.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1480.446340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.446340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.088728 (E_RNA) where: Base-Base interactions energy: -1040.679 where: short stacking energy: -434.203 Base-Backbone interact. energy: 1.554 local terms energy: -441.963746 where: bonds (distance) C4'-P energy: -83.313 bonds (distance) P-C4' energy: -77.372 flat angles C4'-P-C4' energy: -89.813 flat angles P-C4'-P energy: -63.949 tors. eta vs tors. theta energy: -127.518 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1452.548606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.548606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.020632 (E_RNA) where: Base-Base interactions energy: -1024.210 where: short stacking energy: -434.968 Base-Backbone interact. energy: -1.891 local terms energy: -427.918913 where: bonds (distance) C4'-P energy: -76.104 bonds (distance) P-C4' energy: -63.383 flat angles C4'-P-C4' energy: -88.144 flat angles P-C4'-P energy: -72.286 tors. eta vs tors. theta energy: -128.001 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: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1386.996409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.996409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.266183 (E_RNA) where: Base-Base interactions energy: -984.479 where: short stacking energy: -402.509 Base-Backbone interact. energy: -2.104 local terms energy: -402.683526 where: bonds (distance) C4'-P energy: -76.992 bonds (distance) P-C4' energy: -72.882 flat angles C4'-P-C4' energy: -86.832 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -108.288 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: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1409.995378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.995378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.907762 (E_RNA) where: Base-Base interactions energy: -1014.720 where: short stacking energy: -426.272 Base-Backbone interact. energy: 2.415 local terms energy: -402.602823 where: bonds (distance) C4'-P energy: -63.953 bonds (distance) P-C4' energy: -78.056 flat angles C4'-P-C4' energy: -82.714 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -119.200 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1326.932981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.932981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.925383 (E_RNA) where: Base-Base interactions energy: -951.973 where: short stacking energy: -379.673 Base-Backbone interact. energy: 1.440 local terms energy: -381.392110 where: bonds (distance) C4'-P energy: -71.252 bonds (distance) P-C4' energy: -68.560 flat angles C4'-P-C4' energy: -77.255 flat angles P-C4'-P energy: -59.231 tors. eta vs tors. theta energy: -105.094 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1296.782161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.782161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.824550 (E_RNA) where: Base-Base interactions energy: -935.671 where: short stacking energy: -383.239 Base-Backbone interact. energy: -1.700 local terms energy: -363.453601 where: bonds (distance) C4'-P energy: -67.880 bonds (distance) P-C4' energy: -68.597 flat angles C4'-P-C4' energy: -75.759 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -111.797 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: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1218.913838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.913838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.918305 (E_RNA) where: Base-Base interactions energy: -859.450 where: short stacking energy: -388.755 Base-Backbone interact. energy: -2.632 local terms energy: -363.835795 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -76.256 flat angles C4'-P-C4' energy: -79.229 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -113.511 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1209.924153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.924153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.462208 (E_RNA) where: Base-Base interactions energy: -853.775 where: short stacking energy: -319.797 Base-Backbone interact. energy: -2.572 local terms energy: -355.115761 where: bonds (distance) C4'-P energy: -63.005 bonds (distance) P-C4' energy: -70.807 flat angles C4'-P-C4' energy: -76.822 flat angles P-C4'-P energy: -52.515 tors. eta vs tors. theta energy: -91.967 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1161.995620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.995620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.347028 (E_RNA) where: Base-Base interactions energy: -838.788 where: short stacking energy: -320.400 Base-Backbone interact. energy: -2.002 local terms energy: -329.557598 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -73.712 flat angles P-C4'-P energy: -55.376 tors. eta vs tors. theta energy: -91.811 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1036.614699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.614699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.559446 (E_RNA) where: Base-Base interactions energy: -763.536 where: short stacking energy: -296.906 Base-Backbone interact. energy: -0.513 local terms energy: -288.510145 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -63.953 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -78.055 Dist. restrs. and SS energy: 15.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1469.006602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.006602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.768616 (E_RNA) where: Base-Base interactions energy: -1031.295 where: short stacking energy: -416.292 Base-Backbone interact. energy: -4.116 local terms energy: -434.357949 where: bonds (distance) C4'-P energy: -81.063 bonds (distance) P-C4' energy: -75.947 flat angles C4'-P-C4' energy: -91.762 flat angles P-C4'-P energy: -61.550 tors. eta vs tors. theta energy: -124.036 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1450.224676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.224676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.359129 (E_RNA) where: Base-Base interactions energy: -1014.741 where: short stacking energy: -413.583 Base-Backbone interact. energy: 0.032 local terms energy: -436.650192 where: bonds (distance) C4'-P energy: -64.044 bonds (distance) P-C4' energy: -81.304 flat angles C4'-P-C4' energy: -91.185 flat angles P-C4'-P energy: -74.754 tors. eta vs tors. theta energy: -125.364 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: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1372.022405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.022405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.421371 (E_RNA) where: Base-Base interactions energy: -969.703 where: short stacking energy: -380.507 Base-Backbone interact. energy: 0.167 local terms energy: -405.885234 where: bonds (distance) C4'-P energy: -81.168 bonds (distance) P-C4' energy: -73.029 flat angles C4'-P-C4' energy: -91.134 flat angles P-C4'-P energy: -55.981 tors. eta vs tors. theta energy: -104.573 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1401.035535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.035535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.570256 (E_RNA) where: Base-Base interactions energy: -1009.251 where: short stacking energy: -418.942 Base-Backbone interact. energy: 3.296 local terms energy: -398.615511 where: bonds (distance) C4'-P energy: -68.113 bonds (distance) P-C4' energy: -72.579 flat angles C4'-P-C4' energy: -80.606 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -123.851 Dist. restrs. and SS energy: 3.535 (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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1342.643589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.643589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.476929 (E_RNA) where: Base-Base interactions energy: -936.334 where: short stacking energy: -361.048 Base-Backbone interact. energy: -1.228 local terms energy: -406.915217 where: bonds (distance) C4'-P energy: -78.943 bonds (distance) P-C4' energy: -73.897 flat angles C4'-P-C4' energy: -91.006 flat angles P-C4'-P energy: -53.710 tors. eta vs tors. theta energy: -109.360 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: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1292.771769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.771769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.934262 (E_RNA) where: Base-Base interactions energy: -924.196 where: short stacking energy: -367.802 Base-Backbone interact. energy: -1.834 local terms energy: -368.904136 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -69.206 flat angles C4'-P-C4' energy: -79.692 flat angles P-C4'-P energy: -51.320 tors. eta vs tors. theta energy: -111.789 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: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1216.533341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.533341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.396681 (E_RNA) where: Base-Base interactions energy: -876.529 where: short stacking energy: -354.609 Base-Backbone interact. energy: -1.496 local terms energy: -344.372346 where: bonds (distance) C4'-P energy: -63.033 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -79.377 flat angles P-C4'-P energy: -49.442 tors. eta vs tors. theta energy: -102.625 Dist. restrs. and SS energy: 5.863 (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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1178.727208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.727208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.948672 (E_RNA) where: Base-Base interactions energy: -851.860 where: short stacking energy: -319.369 Base-Backbone interact. energy: -2.803 local terms energy: -326.285098 where: bonds (distance) C4'-P energy: -67.772 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -90.062 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: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1129.813349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.813349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.653433 (E_RNA) where: Base-Base interactions energy: -821.074 where: short stacking energy: -304.908 Base-Backbone interact. energy: -2.130 local terms energy: -314.448825 where: bonds (distance) C4'-P energy: -60.208 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -84.309 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1072.019675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.019675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.304086 (E_RNA) where: Base-Base interactions energy: -784.367 where: short stacking energy: -319.766 Base-Backbone interact. energy: 0.044 local terms energy: -295.981578 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -85.938 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1476.610401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.610401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.485620 (E_RNA) where: Base-Base interactions energy: -1045.995 where: short stacking energy: -441.546 Base-Backbone interact. energy: -3.355 local terms energy: -428.134972 where: bonds (distance) C4'-P energy: -86.569 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -90.013 flat angles P-C4'-P energy: -56.655 tors. eta vs tors. theta energy: -132.272 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1460.951845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.951845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.053226 (E_RNA) where: Base-Base interactions energy: -1031.526 where: short stacking energy: -432.319 Base-Backbone interact. energy: -1.562 local terms energy: -429.964567 where: bonds (distance) C4'-P energy: -67.531 bonds (distance) P-C4' energy: -78.766 flat angles C4'-P-C4' energy: -89.150 flat angles P-C4'-P energy: -67.107 tors. eta vs tors. theta energy: -127.411 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1431.118630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.118630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.348298 (E_RNA) where: Base-Base interactions energy: -1017.595 where: short stacking energy: -414.861 Base-Backbone interact. energy: 1.021 local terms energy: -418.774489 where: bonds (distance) C4'-P energy: -71.311 bonds (distance) P-C4' energy: -79.719 flat angles C4'-P-C4' energy: -85.959 flat angles P-C4'-P energy: -60.869 tors. eta vs tors. theta energy: -120.916 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1347.426658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.426658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.959003 (E_RNA) where: Base-Base interactions energy: -959.217 where: short stacking energy: -382.912 Base-Backbone interact. energy: -0.702 local terms energy: -390.040146 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -79.329 flat angles C4'-P-C4' energy: -95.488 flat angles P-C4'-P energy: -52.225 tors. eta vs tors. theta energy: -109.403 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: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1338.651967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.651967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.227972 (E_RNA) where: Base-Base interactions energy: -940.550 where: short stacking energy: -384.851 Base-Backbone interact. energy: -0.621 local terms energy: -400.057195 where: bonds (distance) C4'-P energy: -69.718 bonds (distance) P-C4' energy: -67.741 flat angles C4'-P-C4' energy: -82.224 flat angles P-C4'-P energy: -61.993 tors. eta vs tors. theta energy: -118.382 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1284.115101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.115101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.716801 (E_RNA) where: Base-Base interactions energy: -922.978 where: short stacking energy: -371.308 Base-Backbone interact. energy: 0.902 local terms energy: -364.640668 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -76.510 flat angles P-C4'-P energy: -53.283 tors. eta vs tors. theta energy: -111.314 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1202.460585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.460585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.960109 (E_RNA) where: Base-Base interactions energy: -847.954 where: short stacking energy: -346.236 Base-Backbone interact. energy: 0.798 local terms energy: -358.804040 where: bonds (distance) C4'-P energy: -63.995 bonds (distance) P-C4' energy: -69.229 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -109.222 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: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1218.314755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.314755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.339414 (E_RNA) where: Base-Base interactions energy: -847.486 where: short stacking energy: -329.131 Base-Backbone interact. energy: -0.814 local terms energy: -374.039576 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -73.809 flat angles C4'-P-C4' energy: -80.698 flat angles P-C4'-P energy: -51.711 tors. eta vs tors. theta energy: -99.112 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1129.990106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.990106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.930111 (E_RNA) where: Base-Base interactions energy: -795.220 where: short stacking energy: -308.195 Base-Backbone interact. energy: 1.190 local terms energy: -341.899726 where: bonds (distance) C4'-P energy: -61.838 bonds (distance) P-C4' energy: -67.377 flat angles C4'-P-C4' energy: -79.090 flat angles P-C4'-P energy: -52.666 tors. eta vs tors. theta energy: -80.929 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1046.446646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.446646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.068842 (E_RNA) where: Base-Base interactions energy: -720.469 where: short stacking energy: -282.446 Base-Backbone interact. energy: 0.681 local terms energy: -335.281233 where: bonds (distance) C4'-P energy: -72.733 bonds (distance) P-C4' energy: -67.892 flat angles C4'-P-C4' energy: -69.183 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: 8.622 (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: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1468.189632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.189632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.617821 (E_RNA) where: Base-Base interactions energy: -1040.137 where: short stacking energy: -423.400 Base-Backbone interact. energy: -2.645 local terms energy: -425.836017 where: bonds (distance) C4'-P energy: -73.378 bonds (distance) P-C4' energy: -72.239 flat angles C4'-P-C4' energy: -88.234 flat angles P-C4'-P energy: -63.826 tors. eta vs tors. theta energy: -128.159 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1451.058840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.058840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.653699 (E_RNA) where: Base-Base interactions energy: -1020.135 where: short stacking energy: -420.653 Base-Backbone interact. energy: -0.408 local terms energy: -433.110869 where: bonds (distance) C4'-P energy: -71.039 bonds (distance) P-C4' energy: -90.321 flat angles C4'-P-C4' energy: -95.072 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -119.899 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1411.118715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.118715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.952268 (E_RNA) where: Base-Base interactions energy: -998.761 where: short stacking energy: -404.131 Base-Backbone interact. energy: -1.376 local terms energy: -413.814644 where: bonds (distance) C4'-P energy: -71.607 bonds (distance) P-C4' energy: -79.147 flat angles C4'-P-C4' energy: -89.115 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -127.327 Dist. restrs. and SS energy: 2.834 (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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1346.160768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.160768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.434086 (E_RNA) where: Base-Base interactions energy: -949.002 where: short stacking energy: -365.732 Base-Backbone interact. energy: -0.306 local terms energy: -400.125698 where: bonds (distance) C4'-P energy: -75.119 bonds (distance) P-C4' energy: -77.440 flat angles C4'-P-C4' energy: -83.272 flat angles P-C4'-P energy: -54.329 tors. eta vs tors. theta energy: -109.965 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1312.200778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.200778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.415547 (E_RNA) where: Base-Base interactions energy: -936.967 where: short stacking energy: -387.257 Base-Backbone interact. energy: -2.048 local terms energy: -376.400753 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -68.919 flat angles C4'-P-C4' energy: -85.343 flat angles P-C4'-P energy: -50.729 tors. eta vs tors. theta energy: -110.268 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: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1273.088045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.088045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.985399 (E_RNA) where: Base-Base interactions energy: -896.003 where: short stacking energy: -374.442 Base-Backbone interact. energy: -2.470 local terms energy: -381.512402 where: bonds (distance) C4'-P energy: -70.389 bonds (distance) P-C4' energy: -66.091 flat angles C4'-P-C4' energy: -81.294 flat angles P-C4'-P energy: -51.852 tors. eta vs tors. theta energy: -111.887 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1241.600432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.600432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.207383 (E_RNA) where: Base-Base interactions energy: -887.975 where: short stacking energy: -359.322 Base-Backbone interact. energy: -1.498 local terms energy: -359.734850 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -73.679 flat angles C4'-P-C4' energy: -81.455 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -105.027 Dist. restrs. and SS energy: 7.607 (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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1221.812182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.812182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.628253 (E_RNA) where: Base-Base interactions energy: -874.510 where: short stacking energy: -361.707 Base-Backbone interact. energy: 0.788 local terms energy: -351.906078 where: bonds (distance) C4'-P energy: -58.747 bonds (distance) P-C4' energy: -63.120 flat angles C4'-P-C4' energy: -81.804 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -99.501 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: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1130.771628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.771628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.645765 (E_RNA) where: Base-Base interactions energy: -807.838 where: short stacking energy: -322.619 Base-Backbone interact. energy: 0.007 local terms energy: -331.814569 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -84.099 Dist. restrs. and SS energy: 8.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1013.938476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.938476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.193682 (E_RNA) where: Base-Base interactions energy: -730.632 where: short stacking energy: -284.311 Base-Backbone interact. energy: -0.978 local terms energy: -293.583877 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1448.462698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.462698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.203109 (E_RNA) where: Base-Base interactions energy: -1032.590 where: short stacking energy: -416.447 Base-Backbone interact. energy: -2.004 local terms energy: -415.609130 where: bonds (distance) C4'-P energy: -77.425 bonds (distance) P-C4' energy: -73.488 flat angles C4'-P-C4' energy: -88.158 flat angles P-C4'-P energy: -61.513 tors. eta vs tors. theta energy: -115.026 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1463.094553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.094553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.718908 (E_RNA) where: Base-Base interactions energy: -1024.112 where: short stacking energy: -440.696 Base-Backbone interact. energy: -2.781 local terms energy: -437.825595 where: bonds (distance) C4'-P energy: -76.557 bonds (distance) P-C4' energy: -80.818 flat angles C4'-P-C4' energy: -85.585 flat angles P-C4'-P energy: -63.318 tors. eta vs tors. theta energy: -131.548 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1416.951453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.951453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.835923 (E_RNA) where: Base-Base interactions energy: -1000.325 where: short stacking energy: -409.639 Base-Backbone interact. energy: -3.299 local terms energy: -417.211822 where: bonds (distance) C4'-P energy: -73.447 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -90.116 flat angles P-C4'-P energy: -57.942 tors. eta vs tors. theta energy: -119.630 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: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1337.538731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.538731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.278357 (E_RNA) where: Base-Base interactions energy: -955.648 where: short stacking energy: -387.422 Base-Backbone interact. energy: -0.636 local terms energy: -383.993797 where: bonds (distance) C4'-P energy: -64.531 bonds (distance) P-C4' energy: -65.786 flat angles C4'-P-C4' energy: -85.002 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -113.987 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: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1328.117090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.117090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.906856 (E_RNA) where: Base-Base interactions energy: -941.223 where: short stacking energy: -368.097 Base-Backbone interact. energy: -1.518 local terms energy: -391.165872 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -63.956 flat angles C4'-P-C4' energy: -91.369 flat angles P-C4'-P energy: -71.846 tors. eta vs tors. theta energy: -105.800 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: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1280.268139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.268139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.626622 (E_RNA) where: Base-Base interactions energy: -926.246 where: short stacking energy: -386.385 Base-Backbone interact. energy: -0.862 local terms energy: -357.518389 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -116.800 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1230.250565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.250565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.314316 (E_RNA) where: Base-Base interactions energy: -902.514 where: short stacking energy: -360.053 Base-Backbone interact. energy: -1.593 local terms energy: -329.206743 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -84.092 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -101.357 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: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1232.050697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.050697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.729698 (E_RNA) where: Base-Base interactions energy: -882.943 where: short stacking energy: -355.680 Base-Backbone interact. energy: -1.059 local terms energy: -357.727571 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -69.389 flat angles C4'-P-C4' energy: -85.449 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -97.308 Dist. restrs. and SS energy: 9.679 (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: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1127.386490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.386490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.357654 (E_RNA) where: Base-Base interactions energy: -808.572 where: short stacking energy: -327.207 Base-Backbone interact. energy: -3.220 local terms energy: -319.565846 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -61.200 flat angles C4'-P-C4' energy: -67.240 flat angles P-C4'-P energy: -50.046 tors. eta vs tors. theta energy: -81.564 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1063.598519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.598519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.083607 (E_RNA) where: Base-Base interactions energy: -754.887 where: short stacking energy: -302.349 Base-Backbone interact. energy: 6.868 local terms energy: -329.065071 where: bonds (distance) C4'-P energy: -74.622 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -78.195 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -72.044 Dist. restrs. and SS energy: 13.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1457.945763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.945763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.560730 (E_RNA) where: Base-Base interactions energy: -1035.936 where: short stacking energy: -418.267 Base-Backbone interact. energy: -2.242 local terms energy: -422.383027 where: bonds (distance) C4'-P energy: -83.419 bonds (distance) P-C4' energy: -72.422 flat angles C4'-P-C4' energy: -90.795 flat angles P-C4'-P energy: -61.259 tors. eta vs tors. theta energy: -114.487 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: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1451.102639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.102639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.536003 (E_RNA) where: Base-Base interactions energy: -1007.727 where: short stacking energy: -433.026 Base-Backbone interact. energy: -2.502 local terms energy: -442.306976 where: bonds (distance) C4'-P energy: -78.845 bonds (distance) P-C4' energy: -85.001 flat angles C4'-P-C4' energy: -84.562 flat angles P-C4'-P energy: -64.124 tors. eta vs tors. theta energy: -129.775 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1392.220661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.220661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.968681 (E_RNA) where: Base-Base interactions energy: -972.690 where: short stacking energy: -407.873 Base-Backbone interact. energy: -0.464 local terms energy: -421.814889 where: bonds (distance) C4'-P energy: -68.337 bonds (distance) P-C4' energy: -85.184 flat angles C4'-P-C4' energy: -80.995 flat angles P-C4'-P energy: -65.132 tors. eta vs tors. theta energy: -122.167 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: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1366.906931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.906931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.222589 (E_RNA) where: Base-Base interactions energy: -951.671 where: short stacking energy: -400.597 Base-Backbone interact. energy: -4.281 local terms energy: -413.271104 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -96.827 flat angles P-C4'-P energy: -59.331 tors. eta vs tors. theta energy: -116.927 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1319.838819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.838819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.694345 (E_RNA) where: Base-Base interactions energy: -936.323 where: short stacking energy: -390.218 Base-Backbone interact. energy: 3.081 local terms energy: -392.451792 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -74.360 flat angles C4'-P-C4' energy: -85.145 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -117.546 Dist. restrs. and SS energy: 5.856 (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: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1280.360410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.360410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.485787 (E_RNA) where: Base-Base interactions energy: -908.939 where: short stacking energy: -364.614 Base-Backbone interact. energy: -1.758 local terms energy: -371.788646 where: bonds (distance) C4'-P energy: -63.541 bonds (distance) P-C4' energy: -78.923 flat angles C4'-P-C4' energy: -75.855 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -102.688 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1247.962942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.962942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.329843 (E_RNA) where: Base-Base interactions energy: -891.614 where: short stacking energy: -344.853 Base-Backbone interact. energy: -3.009 local terms energy: -355.706785 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -68.426 flat angles C4'-P-C4' energy: -76.102 flat angles P-C4'-P energy: -62.420 tors. eta vs tors. theta energy: -101.974 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: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1210.958660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.958660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.624306 (E_RNA) where: Base-Base interactions energy: -902.501 where: short stacking energy: -362.688 Base-Backbone interact. energy: 6.164 local terms energy: -324.286918 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -71.535 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -104.394 Dist. restrs. and SS energy: 9.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1117.480451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.480451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.284557 (E_RNA) where: Base-Base interactions energy: -776.881 where: short stacking energy: -305.862 Base-Backbone interact. energy: -2.937 local terms energy: -341.466265 where: bonds (distance) C4'-P energy: -70.073 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -78.656 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -75.918 Dist. restrs. and SS energy: 3.804 (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: 475 Temperature: 1.350000 Total energy: -1017.086484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.086484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.619916 (E_RNA) where: Base-Base interactions energy: -728.815 where: short stacking energy: -275.505 Base-Backbone interact. energy: 6.137 local terms energy: -304.942847 where: bonds (distance) C4'-P energy: -61.026 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -45.613 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1475.453939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.453939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.405226 (E_RNA) where: Base-Base interactions energy: -1038.753 where: short stacking energy: -443.905 Base-Backbone interact. energy: 0.720 local terms energy: -438.372011 where: bonds (distance) C4'-P energy: -75.039 bonds (distance) P-C4' energy: -77.913 flat angles C4'-P-C4' energy: -91.987 flat angles P-C4'-P energy: -66.441 tors. eta vs tors. theta energy: -126.992 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1456.951408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.951408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.818300 (E_RNA) where: Base-Base interactions energy: -1015.091 where: short stacking energy: -423.297 Base-Backbone interact. energy: 0.274 local terms energy: -444.001620 where: bonds (distance) C4'-P energy: -81.507 bonds (distance) P-C4' energy: -91.306 flat angles C4'-P-C4' energy: -87.689 flat angles P-C4'-P energy: -63.713 tors. eta vs tors. theta energy: -119.788 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: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1416.541640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.541640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.957176 (E_RNA) where: Base-Base interactions energy: -1010.833 where: short stacking energy: -405.898 Base-Backbone interact. energy: 0.211 local terms energy: -409.334797 where: bonds (distance) C4'-P energy: -73.469 bonds (distance) P-C4' energy: -67.920 flat angles C4'-P-C4' energy: -96.885 flat angles P-C4'-P energy: -56.978 tors. eta vs tors. theta energy: -114.083 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1348.903690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.903690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.921622 (E_RNA) where: Base-Base interactions energy: -950.569 where: short stacking energy: -401.506 Base-Backbone interact. energy: -0.533 local terms energy: -402.819617 where: bonds (distance) C4'-P energy: -65.142 bonds (distance) P-C4' energy: -66.360 flat angles C4'-P-C4' energy: -86.706 flat angles P-C4'-P energy: -63.613 tors. eta vs tors. theta energy: -120.998 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: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1306.099499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.099499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.535300 (E_RNA) where: Base-Base interactions energy: -924.382 where: short stacking energy: -374.493 Base-Backbone interact. energy: -1.463 local terms energy: -385.689641 where: bonds (distance) C4'-P energy: -68.615 bonds (distance) P-C4' energy: -72.450 flat angles C4'-P-C4' energy: -73.402 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -120.008 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1273.369508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.369508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.788203 (E_RNA) where: Base-Base interactions energy: -907.068 where: short stacking energy: -372.939 Base-Backbone interact. energy: -2.315 local terms energy: -366.404435 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -80.732 flat angles P-C4'-P energy: -57.510 tors. eta vs tors. theta energy: -111.869 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: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1256.908730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.908730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.466315 (E_RNA) where: Base-Base interactions energy: -913.903 where: short stacking energy: -371.137 Base-Backbone interact. energy: 0.515 local terms energy: -347.078122 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -80.759 flat angles P-C4'-P energy: -46.903 tors. eta vs tors. theta energy: -103.428 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1218.117505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.117505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.653422 (E_RNA) where: Base-Base interactions energy: -878.377 where: short stacking energy: -339.181 Base-Backbone interact. energy: -0.648 local terms energy: -346.627993 where: bonds (distance) C4'-P energy: -55.040 bonds (distance) P-C4' energy: -68.897 flat angles C4'-P-C4' energy: -66.031 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -102.223 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1134.094647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.094647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.135540 (E_RNA) where: Base-Base interactions energy: -794.689 where: short stacking energy: -306.201 Base-Backbone interact. energy: -1.088 local terms energy: -347.357879 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -71.022 flat angles C4'-P-C4' energy: -84.050 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -88.836 Dist. restrs. and SS energy: 9.041 (S_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: 476 Temperature: 1.350000 Total energy: -1046.164525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.164525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.987527 (E_RNA) where: Base-Base interactions energy: -756.477 where: short stacking energy: -295.216 Base-Backbone interact. energy: 8.911 local terms energy: -308.421909 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -62.981 flat angles C4'-P-C4' energy: -68.733 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -76.441 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1462.727319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.727319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.199586 (E_RNA) where: Base-Base interactions energy: -1034.784 where: short stacking energy: -412.861 Base-Backbone interact. energy: -1.372 local terms energy: -429.043749 where: bonds (distance) C4'-P energy: -72.416 bonds (distance) P-C4' energy: -80.380 flat angles C4'-P-C4' energy: -86.657 flat angles P-C4'-P energy: -63.608 tors. eta vs tors. theta energy: -125.983 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1425.475081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.475081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.776618 (E_RNA) where: Base-Base interactions energy: -996.810 where: short stacking energy: -411.325 Base-Backbone interact. energy: -2.122 local terms energy: -430.844689 where: bonds (distance) C4'-P energy: -77.089 bonds (distance) P-C4' energy: -80.137 flat angles C4'-P-C4' energy: -88.112 flat angles P-C4'-P energy: -63.564 tors. eta vs tors. theta energy: -121.944 Dist. restrs. and SS energy: 4.302 (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: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1394.423568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.423568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.440797 (E_RNA) where: Base-Base interactions energy: -993.522 where: short stacking energy: -394.543 Base-Backbone interact. energy: 4.433 local terms energy: -407.351267 where: bonds (distance) C4'-P energy: -77.703 bonds (distance) P-C4' energy: -76.864 flat angles C4'-P-C4' energy: -78.948 flat angles P-C4'-P energy: -59.264 tors. eta vs tors. theta energy: -114.572 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: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1351.518708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.518708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.717805 (E_RNA) where: Base-Base interactions energy: -980.757 where: short stacking energy: -396.467 Base-Backbone interact. energy: 0.339 local terms energy: -374.299290 where: bonds (distance) C4'-P energy: -64.187 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -86.744 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: -110.085 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1318.808003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.808003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.965734 (E_RNA) where: Base-Base interactions energy: -916.321 where: short stacking energy: -380.760 Base-Backbone interact. energy: -2.970 local terms energy: -403.674619 where: bonds (distance) C4'-P energy: -75.716 bonds (distance) P-C4' energy: -81.486 flat angles C4'-P-C4' energy: -83.808 flat angles P-C4'-P energy: -54.167 tors. eta vs tors. theta energy: -108.497 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: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1295.942111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.942111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.242151 (E_RNA) where: Base-Base interactions energy: -926.747 where: short stacking energy: -377.049 Base-Backbone interact. energy: 0.664 local terms energy: -373.159312 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -75.622 flat angles C4'-P-C4' energy: -75.370 flat angles P-C4'-P energy: -54.673 tors. eta vs tors. theta energy: -110.446 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: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1285.697189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.697189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.701891 (E_RNA) where: Base-Base interactions energy: -922.282 where: short stacking energy: -370.498 Base-Backbone interact. energy: 0.321 local terms energy: -366.740423 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -71.006 flat angles C4'-P-C4' energy: -77.982 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -115.086 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1193.395913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.395913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.876211 (E_RNA) where: Base-Base interactions energy: -852.579 where: short stacking energy: -327.782 Base-Backbone interact. energy: -3.225 local terms energy: -344.072234 where: bonds (distance) C4'-P energy: -60.770 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -69.539 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -100.759 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1164.231919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.231919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.814796 (E_RNA) where: Base-Base interactions energy: -817.087 where: short stacking energy: -327.659 Base-Backbone interact. energy: -0.510 local terms energy: -355.218116 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -76.443 flat angles C4'-P-C4' energy: -80.164 flat angles P-C4'-P energy: -48.873 tors. eta vs tors. theta energy: -96.256 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1010.903620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.903620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.331294 (E_RNA) where: Base-Base interactions energy: -719.939 where: short stacking energy: -278.817 Base-Backbone interact. energy: -0.017 local terms energy: -306.375361 where: bonds (distance) C4'-P energy: -61.581 bonds (distance) P-C4' energy: -63.922 flat angles C4'-P-C4' energy: -66.419 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -69.766 Dist. restrs. and SS energy: 15.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1482.270129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.270129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.512663 (E_RNA) where: Base-Base interactions energy: -1033.868 where: short stacking energy: -414.847 Base-Backbone interact. energy: -2.646 local terms energy: -447.998302 where: bonds (distance) C4'-P energy: -88.079 bonds (distance) P-C4' energy: -76.209 flat angles C4'-P-C4' energy: -97.553 flat angles P-C4'-P energy: -60.941 tors. eta vs tors. theta energy: -125.216 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: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1456.224065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.224065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.661143 (E_RNA) where: Base-Base interactions energy: -1019.473 where: short stacking energy: -417.207 Base-Backbone interact. energy: -0.105 local terms energy: -438.082659 where: bonds (distance) C4'-P energy: -73.619 bonds (distance) P-C4' energy: -73.245 flat angles C4'-P-C4' energy: -92.089 flat angles P-C4'-P energy: -67.816 tors. eta vs tors. theta energy: -131.313 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: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1383.729531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.729531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.043560 (E_RNA) where: Base-Base interactions energy: -994.452 where: short stacking energy: -407.311 Base-Backbone interact. energy: 4.514 local terms energy: -396.105852 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -78.806 flat angles C4'-P-C4' energy: -82.423 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -121.372 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1352.084749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.084749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.414236 (E_RNA) where: Base-Base interactions energy: -942.404 where: short stacking energy: -392.036 Base-Backbone interact. energy: -1.219 local terms energy: -413.790685 where: bonds (distance) C4'-P energy: -73.079 bonds (distance) P-C4' energy: -78.398 flat angles C4'-P-C4' energy: -87.606 flat angles P-C4'-P energy: -63.883 tors. eta vs tors. theta energy: -110.825 Dist. restrs. and SS energy: 5.329 (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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1324.647758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.647758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.242766 (E_RNA) where: Base-Base interactions energy: -938.145 where: short stacking energy: -366.560 Base-Backbone interact. energy: -3.450 local terms energy: -384.647744 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -92.889 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -108.136 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: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1280.856662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.856662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.893132 (E_RNA) where: Base-Base interactions energy: -904.814 where: short stacking energy: -371.368 Base-Backbone interact. energy: 1.484 local terms energy: -381.563774 where: bonds (distance) C4'-P energy: -65.368 bonds (distance) P-C4' energy: -68.938 flat angles C4'-P-C4' energy: -81.102 flat angles P-C4'-P energy: -60.110 tors. eta vs tors. theta energy: -106.047 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1274.321901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.321901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.337926 (E_RNA) where: Base-Base interactions energy: -919.228 where: short stacking energy: -376.804 Base-Backbone interact. energy: 1.467 local terms energy: -360.576493 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -76.908 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -107.215 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1188.347523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.347523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.405973 (E_RNA) where: Base-Base interactions energy: -857.401 where: short stacking energy: -343.715 Base-Backbone interact. energy: -1.854 local terms energy: -334.151026 where: bonds (distance) C4'-P energy: -72.792 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -96.386 Dist. restrs. and SS energy: 5.058 (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: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1139.292781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.292781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.864548 (E_RNA) where: Base-Base interactions energy: -839.038 where: short stacking energy: -329.384 Base-Backbone interact. energy: 2.158 local terms energy: -307.985275 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -57.681 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -53.943 tors. eta vs tors. theta energy: -86.838 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1024.924627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.924627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.293005 (E_RNA) where: Base-Base interactions energy: -714.320 where: short stacking energy: -269.694 Base-Backbone interact. energy: -3.063 local terms energy: -316.909642 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -66.382 flat angles C4'-P-C4' energy: -84.205 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -74.255 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1476.178679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.178679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.212512 (E_RNA) where: Base-Base interactions energy: -1038.087 where: short stacking energy: -432.431 Base-Backbone interact. energy: -0.356 local terms energy: -439.769852 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -72.311 flat angles C4'-P-C4' energy: -96.485 flat angles P-C4'-P energy: -64.767 tors. eta vs tors. theta energy: -128.596 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: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1433.398725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.398725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.642474 (E_RNA) where: Base-Base interactions energy: -1000.788 where: short stacking energy: -412.378 Base-Backbone interact. energy: -0.602 local terms energy: -434.252883 where: bonds (distance) C4'-P energy: -83.308 bonds (distance) P-C4' energy: -83.439 flat angles C4'-P-C4' energy: -90.600 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -120.218 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: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1398.962981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.962981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.716677 (E_RNA) where: Base-Base interactions energy: -998.029 where: short stacking energy: -409.266 Base-Backbone interact. energy: -3.016 local terms energy: -400.671793 where: bonds (distance) C4'-P energy: -69.132 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -88.371 flat angles P-C4'-P energy: -65.039 tors. eta vs tors. theta energy: -113.112 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: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1363.849725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.849725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.404755 (E_RNA) where: Base-Base interactions energy: -957.069 where: short stacking energy: -411.552 Base-Backbone interact. energy: 1.497 local terms energy: -414.832533 where: bonds (distance) C4'-P energy: -80.201 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -89.730 flat angles P-C4'-P energy: -64.089 tors. eta vs tors. theta energy: -120.327 Dist. restrs. and SS energy: 6.555 (S_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: 479 Temperature: 1.100000 Total energy: -1322.832085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.832085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.666294 (E_RNA) where: Base-Base interactions energy: -922.994 where: short stacking energy: -373.478 Base-Backbone interact. energy: -2.767 local terms energy: -398.904387 where: bonds (distance) C4'-P energy: -69.342 bonds (distance) P-C4' energy: -63.524 flat angles C4'-P-C4' energy: -91.194 flat angles P-C4'-P energy: -64.689 tors. eta vs tors. theta energy: -110.156 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1251.458783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.458783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.646909 (E_RNA) where: Base-Base interactions energy: -886.494 where: short stacking energy: -362.145 Base-Backbone interact. energy: -2.206 local terms energy: -367.946423 where: bonds (distance) C4'-P energy: -64.429 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -81.066 flat angles P-C4'-P energy: -50.413 tors. eta vs tors. theta energy: -102.714 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1299.249583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.249583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.919759 (E_RNA) where: Base-Base interactions energy: -942.706 where: short stacking energy: -372.900 Base-Backbone interact. energy: 10.631 local terms energy: -369.844761 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -73.156 flat angles C4'-P-C4' energy: -78.340 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -110.800 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: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1166.509997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.509997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.961290 (E_RNA) where: Base-Base interactions energy: -842.181 where: short stacking energy: -332.460 Base-Backbone interact. energy: -1.648 local terms energy: -327.131571 where: bonds (distance) C4'-P energy: -62.749 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -82.551 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -86.951 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1126.668091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.668091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.658998 (E_RNA) where: Base-Base interactions energy: -794.943 where: short stacking energy: -314.904 Base-Backbone interact. energy: 0.687 local terms energy: -338.402897 where: bonds (distance) C4'-P energy: -57.958 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -70.169 flat angles P-C4'-P energy: -52.468 tors. eta vs tors. theta energy: -90.245 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1040.466730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.834468 (E_RNA) where: Base-Base interactions energy: -731.217 where: short stacking energy: -301.644 Base-Backbone interact. energy: 3.124 local terms energy: -325.741374 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -74.181 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -73.530 Dist. restrs. and SS energy: 13.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1481.092847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.092847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.355678 (E_RNA) where: Base-Base interactions energy: -1046.761 where: short stacking energy: -428.869 Base-Backbone interact. energy: -2.763 local terms energy: -433.831816 where: bonds (distance) C4'-P energy: -77.299 bonds (distance) P-C4' energy: -77.189 flat angles C4'-P-C4' energy: -93.469 flat angles P-C4'-P energy: -57.035 tors. eta vs tors. theta energy: -128.839 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: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1430.803258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.803258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.754995 (E_RNA) where: Base-Base interactions energy: -1007.995 where: short stacking energy: -397.662 Base-Backbone interact. energy: 4.138 local terms energy: -429.898618 where: bonds (distance) C4'-P energy: -66.746 bonds (distance) P-C4' energy: -89.552 flat angles C4'-P-C4' energy: -89.810 flat angles P-C4'-P energy: -63.696 tors. eta vs tors. theta energy: -120.094 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1402.864189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.864189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.857192 (E_RNA) where: Base-Base interactions energy: -1007.040 where: short stacking energy: -396.067 Base-Backbone interact. energy: 5.329 local terms energy: -404.146444 where: bonds (distance) C4'-P energy: -73.039 bonds (distance) P-C4' energy: -79.675 flat angles C4'-P-C4' energy: -89.026 flat angles P-C4'-P energy: -56.960 tors. eta vs tors. theta energy: -105.447 Dist. restrs. and SS energy: 2.993 (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: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1364.587793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.587793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.035688 (E_RNA) where: Base-Base interactions energy: -954.549 where: short stacking energy: -388.734 Base-Backbone interact. energy: -0.936 local terms energy: -410.550316 where: bonds (distance) C4'-P energy: -76.381 bonds (distance) P-C4' energy: -68.806 flat angles C4'-P-C4' energy: -92.590 flat angles P-C4'-P energy: -61.496 tors. eta vs tors. theta energy: -111.278 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1304.970727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.970727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.581826 (E_RNA) where: Base-Base interactions energy: -924.704 where: short stacking energy: -380.207 Base-Backbone interact. energy: -2.105 local terms energy: -382.772966 where: bonds (distance) C4'-P energy: -72.208 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -82.326 flat angles P-C4'-P energy: -62.654 tors. eta vs tors. theta energy: -108.136 Dist. restrs. and SS energy: 4.611 (S_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: 480 Temperature: 1.150000 Total energy: -1316.548407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.548407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.458528 (E_RNA) where: Base-Base interactions energy: -951.237 where: short stacking energy: -384.065 Base-Backbone interact. energy: 1.451 local terms energy: -370.672963 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -71.943 flat angles C4'-P-C4' energy: -82.639 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -108.677 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: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1222.187930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.187930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.017977 (E_RNA) where: Base-Base interactions energy: -862.751 where: short stacking energy: -343.178 Base-Backbone interact. energy: -0.722 local terms energy: -365.544603 where: bonds (distance) C4'-P energy: -64.679 bonds (distance) P-C4' energy: -76.631 flat angles C4'-P-C4' energy: -75.876 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -106.275 Dist. restrs. and SS energy: 6.830 (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: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1161.162893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.162893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.718615 (E_RNA) where: Base-Base interactions energy: -837.521 where: short stacking energy: -331.083 Base-Backbone interact. energy: 2.052 local terms energy: -331.249431 where: bonds (distance) C4'-P energy: -63.349 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -68.784 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -86.944 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1112.768294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.768294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.809773 (E_RNA) where: Base-Base interactions energy: -791.561 where: short stacking energy: -306.474 Base-Backbone interact. energy: -1.964 local terms energy: -331.284032 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -63.192 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -88.086 Dist. restrs. and SS energy: 12.041 (S_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: 480 Temperature: 1.350000 Total energy: -991.871299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.871299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.052975 (E_RNA) where: Base-Base interactions energy: -727.765 where: short stacking energy: -294.493 Base-Backbone interact. energy: -0.245 local terms energy: -276.042581 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -68.261 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 12.182 (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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1470.217052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.217052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.447454 (E_RNA) where: Base-Base interactions energy: -1035.672 where: short stacking energy: -425.832 Base-Backbone interact. energy: -2.325 local terms energy: -434.450140 where: bonds (distance) C4'-P energy: -83.667 bonds (distance) P-C4' energy: -76.035 flat angles C4'-P-C4' energy: -88.468 flat angles P-C4'-P energy: -62.344 tors. eta vs tors. theta energy: -123.937 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1433.716186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.716186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.462043 (E_RNA) where: Base-Base interactions energy: -1000.437 where: short stacking energy: -408.412 Base-Backbone interact. energy: 0.168 local terms energy: -435.193122 where: bonds (distance) C4'-P energy: -79.096 bonds (distance) P-C4' energy: -85.566 flat angles C4'-P-C4' energy: -87.039 flat angles P-C4'-P energy: -60.225 tors. eta vs tors. theta energy: -123.268 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1444.107294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.107294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.121032 (E_RNA) where: Base-Base interactions energy: -1031.046 where: short stacking energy: -422.395 Base-Backbone interact. energy: 5.990 local terms energy: -421.064716 where: bonds (distance) C4'-P energy: -76.541 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -78.966 flat angles P-C4'-P energy: -63.567 tors. eta vs tors. theta energy: -125.050 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1370.764828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.764828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.296002 (E_RNA) where: Base-Base interactions energy: -962.372 where: short stacking energy: -385.303 Base-Backbone interact. energy: -0.985 local terms energy: -408.938052 where: bonds (distance) C4'-P energy: -67.598 bonds (distance) P-C4' energy: -83.455 flat angles C4'-P-C4' energy: -88.044 flat angles P-C4'-P energy: -54.526 tors. eta vs tors. theta energy: -115.315 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1314.899359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.899359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.552091 (E_RNA) where: Base-Base interactions energy: -927.124 where: short stacking energy: -397.917 Base-Backbone interact. energy: -3.634 local terms energy: -388.794332 where: bonds (distance) C4'-P energy: -69.519 bonds (distance) P-C4' energy: -75.759 flat angles C4'-P-C4' energy: -74.504 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -118.603 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: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1290.459825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.459825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.605064 (E_RNA) where: Base-Base interactions energy: -928.808 where: short stacking energy: -373.869 Base-Backbone interact. energy: 0.582 local terms energy: -364.378593 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -78.355 flat angles P-C4'-P energy: -61.047 tors. eta vs tors. theta energy: -107.553 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1242.877608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.877608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.690605 (E_RNA) where: Base-Base interactions energy: -882.325 where: short stacking energy: -363.516 Base-Backbone interact. energy: -0.557 local terms energy: -364.808974 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -66.610 flat angles C4'-P-C4' energy: -83.882 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -103.059 Dist. restrs. and SS energy: 4.813 (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: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1185.338289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.338289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.656198 (E_RNA) where: Base-Base interactions energy: -849.161 where: short stacking energy: -326.132 Base-Backbone interact. energy: 0.313 local terms energy: -343.808372 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -74.680 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -103.076 Dist. restrs. and SS energy: 7.318 (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: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1183.943503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.943503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.331354 (E_RNA) where: Base-Base interactions energy: -857.088 where: short stacking energy: -352.064 Base-Backbone interact. energy: 2.494 local terms energy: -336.737332 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -72.927 flat angles C4'-P-C4' energy: -69.733 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -98.784 Dist. restrs. and SS energy: 7.388 (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: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -998.351318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.351318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.902232 (E_RNA) where: Base-Base interactions energy: -715.936 where: short stacking energy: -275.626 Base-Backbone interact. energy: 2.463 local terms energy: -294.428952 where: bonds (distance) C4'-P energy: -63.276 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -72.796 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1473.977135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.977135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.991947 (E_RNA) where: Base-Base interactions energy: -1042.830 where: short stacking energy: -424.060 Base-Backbone interact. energy: -2.508 local terms energy: -430.654362 where: bonds (distance) C4'-P energy: -70.487 bonds (distance) P-C4' energy: -78.010 flat angles C4'-P-C4' energy: -86.227 flat angles P-C4'-P energy: -65.163 tors. eta vs tors. theta energy: -130.767 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: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1461.890012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.890012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.129353 (E_RNA) where: Base-Base interactions energy: -1031.678 where: short stacking energy: -436.475 Base-Backbone interact. energy: -1.818 local terms energy: -429.632953 where: bonds (distance) C4'-P energy: -75.888 bonds (distance) P-C4' energy: -84.821 flat angles C4'-P-C4' energy: -90.170 flat angles P-C4'-P energy: -51.600 tors. eta vs tors. theta energy: -127.154 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1446.943146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.943146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.421400 (E_RNA) where: Base-Base interactions energy: -1016.310 where: short stacking energy: -415.588 Base-Backbone interact. energy: -2.723 local terms energy: -431.388249 where: bonds (distance) C4'-P energy: -73.190 bonds (distance) P-C4' energy: -76.638 flat angles C4'-P-C4' energy: -94.276 flat angles P-C4'-P energy: -63.360 tors. eta vs tors. theta energy: -123.924 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1347.966544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.966544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.396758 (E_RNA) where: Base-Base interactions energy: -953.706 where: short stacking energy: -400.681 Base-Backbone interact. energy: 1.144 local terms energy: -397.834653 where: bonds (distance) C4'-P energy: -72.061 bonds (distance) P-C4' energy: -70.092 flat angles C4'-P-C4' energy: -86.637 flat angles P-C4'-P energy: -56.240 tors. eta vs tors. theta energy: -112.805 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: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1342.445321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.445321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.981026 (E_RNA) where: Base-Base interactions energy: -928.420 where: short stacking energy: -390.188 Base-Backbone interact. energy: -1.853 local terms energy: -414.707261 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -81.491 flat angles C4'-P-C4' energy: -90.096 flat angles P-C4'-P energy: -58.350 tors. eta vs tors. theta energy: -115.056 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1270.089086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.089086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.909728 (E_RNA) where: Base-Base interactions energy: -919.330 where: short stacking energy: -360.368 Base-Backbone interact. energy: 2.126 local terms energy: -354.706310 where: bonds (distance) C4'-P energy: -61.884 bonds (distance) P-C4' energy: -64.340 flat angles C4'-P-C4' energy: -80.111 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -103.082 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1255.161026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.161026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.914598 (E_RNA) where: Base-Base interactions energy: -892.734 where: short stacking energy: -338.401 Base-Backbone interact. energy: -3.033 local terms energy: -365.147608 where: bonds (distance) C4'-P energy: -62.661 bonds (distance) P-C4' energy: -72.578 flat angles C4'-P-C4' energy: -76.270 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -105.236 Dist. restrs. and SS energy: 5.754 (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: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1183.421313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.421313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.448889 (E_RNA) where: Base-Base interactions energy: -857.424 where: short stacking energy: -339.228 Base-Backbone interact. energy: -2.565 local terms energy: -329.459627 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -69.564 flat angles C4'-P-C4' energy: -68.996 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -99.203 Dist. restrs. and SS energy: 6.028 (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: 482 Temperature: 1.300000 Total energy: -1128.455346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.455346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.617703 (E_RNA) where: Base-Base interactions energy: -792.730 where: short stacking energy: -322.170 Base-Backbone interact. energy: -0.369 local terms energy: -340.518246 where: bonds (distance) C4'-P energy: -70.806 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -71.166 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -98.193 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1047.644858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.644858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.322532 (E_RNA) where: Base-Base interactions energy: -771.170 where: short stacking energy: -304.152 Base-Backbone interact. energy: 6.576 local terms energy: -293.728283 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -86.792 Dist. restrs. and SS energy: 10.678 (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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1466.122438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.122438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.246617 (E_RNA) where: Base-Base interactions energy: -1035.809 where: short stacking energy: -429.646 Base-Backbone interact. energy: -1.204 local terms energy: -430.233888 where: bonds (distance) C4'-P energy: -71.896 bonds (distance) P-C4' energy: -81.408 flat angles C4'-P-C4' energy: -91.583 flat angles P-C4'-P energy: -59.990 tors. eta vs tors. theta energy: -125.357 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: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1477.315847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.315847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.189966 (E_RNA) where: Base-Base interactions energy: -1013.460 where: short stacking energy: -418.793 Base-Backbone interact. energy: -1.721 local terms energy: -463.009151 where: bonds (distance) C4'-P energy: -88.486 bonds (distance) P-C4' energy: -83.035 flat angles C4'-P-C4' energy: -91.382 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -132.075 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1416.716584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.716584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.496694 (E_RNA) where: Base-Base interactions energy: -1021.867 where: short stacking energy: -417.863 Base-Backbone interact. energy: -1.193 local terms energy: -396.436824 where: bonds (distance) C4'-P energy: -65.953 bonds (distance) P-C4' energy: -75.335 flat angles C4'-P-C4' energy: -84.248 flat angles P-C4'-P energy: -49.701 tors. eta vs tors. theta energy: -121.200 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: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1369.504800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.504800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.508956 (E_RNA) where: Base-Base interactions energy: -987.724 where: short stacking energy: -394.132 Base-Backbone interact. energy: 4.190 local terms energy: -387.974552 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -77.370 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -112.688 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: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1332.442671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.442671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.664949 (E_RNA) where: Base-Base interactions energy: -935.092 where: short stacking energy: -380.749 Base-Backbone interact. energy: 1.321 local terms energy: -401.894204 where: bonds (distance) C4'-P energy: -78.589 bonds (distance) P-C4' energy: -62.760 flat angles C4'-P-C4' energy: -95.214 flat angles P-C4'-P energy: -57.017 tors. eta vs tors. theta energy: -108.314 Dist. restrs. and SS energy: 3.222 (S_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: 483 Temperature: 1.150000 Total energy: -1284.521877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.521877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.016696 (E_RNA) where: Base-Base interactions energy: -911.659 where: short stacking energy: -376.870 Base-Backbone interact. energy: -1.416 local terms energy: -373.941794 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -67.293 flat angles C4'-P-C4' energy: -75.560 flat angles P-C4'-P energy: -65.223 tors. eta vs tors. theta energy: -114.122 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1224.273578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.273578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.430197 (E_RNA) where: Base-Base interactions energy: -878.056 where: short stacking energy: -359.859 Base-Backbone interact. energy: -1.729 local terms energy: -353.645768 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -73.963 flat angles C4'-P-C4' energy: -78.931 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -97.858 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1184.022826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.022826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.928366 (E_RNA) where: Base-Base interactions energy: -838.980 where: short stacking energy: -324.851 Base-Backbone interact. energy: -0.678 local terms energy: -348.270025 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -69.767 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -48.199 tors. eta vs tors. theta energy: -103.331 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1139.536636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.536636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.640114 (E_RNA) where: Base-Base interactions energy: -816.950 where: short stacking energy: -316.560 Base-Backbone interact. energy: -1.924 local terms energy: -327.765713 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -65.307 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -51.191 tors. eta vs tors. theta energy: -75.154 Dist. restrs. and SS energy: 7.103 (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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1049.567961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.567961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.647273 (E_RNA) where: Base-Base interactions energy: -767.012 where: short stacking energy: -283.584 Base-Backbone interact. energy: 6.407 local terms energy: -300.042103 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -62.511 flat angles C4'-P-C4' energy: -70.445 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: 11.079 (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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1461.822412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.822412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.545391 (E_RNA) where: Base-Base interactions energy: -1040.757 where: short stacking energy: -431.078 Base-Backbone interact. energy: -1.245 local terms energy: -420.543584 where: bonds (distance) C4'-P energy: -68.046 bonds (distance) P-C4' energy: -76.268 flat angles C4'-P-C4' energy: -89.717 flat angles P-C4'-P energy: -64.112 tors. eta vs tors. theta energy: -122.400 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1459.349431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.349431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.938917 (E_RNA) where: Base-Base interactions energy: -1031.070 where: short stacking energy: -428.467 Base-Backbone interact. energy: -1.995 local terms energy: -426.873462 where: bonds (distance) C4'-P energy: -82.289 bonds (distance) P-C4' energy: -70.256 flat angles C4'-P-C4' energy: -92.707 flat angles P-C4'-P energy: -56.640 tors. eta vs tors. theta energy: -124.982 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1442.031854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.031854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.518835 (E_RNA) where: Base-Base interactions energy: -1032.174 where: short stacking energy: -416.435 Base-Backbone interact. energy: -1.414 local terms energy: -410.931224 where: bonds (distance) C4'-P energy: -74.908 bonds (distance) P-C4' energy: -74.831 flat angles C4'-P-C4' energy: -86.304 flat angles P-C4'-P energy: -55.867 tors. eta vs tors. theta energy: -119.020 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: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1372.025169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.025169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.224237 (E_RNA) where: Base-Base interactions energy: -982.849 where: short stacking energy: -389.998 Base-Backbone interact. energy: 0.456 local terms energy: -391.831098 where: bonds (distance) C4'-P energy: -78.548 bonds (distance) P-C4' energy: -66.832 flat angles C4'-P-C4' energy: -75.549 flat angles P-C4'-P energy: -57.895 tors. eta vs tors. theta energy: -113.007 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1297.094584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.094584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.350337 (E_RNA) where: Base-Base interactions energy: -931.103 where: short stacking energy: -385.207 Base-Backbone interact. energy: -1.778 local terms energy: -365.469705 where: bonds (distance) C4'-P energy: -65.233 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -74.509 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -112.941 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1298.458700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.458700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.887531 (E_RNA) where: Base-Base interactions energy: -898.073 where: short stacking energy: -371.810 Base-Backbone interact. energy: 0.576 local terms energy: -403.390109 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -94.152 flat angles P-C4'-P energy: -59.876 tors. eta vs tors. theta energy: -114.157 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: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1235.207534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.207534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.843488 (E_RNA) where: Base-Base interactions energy: -865.511 where: short stacking energy: -351.354 Base-Backbone interact. energy: -4.064 local terms energy: -371.268311 where: bonds (distance) C4'-P energy: -68.134 bonds (distance) P-C4' energy: -66.655 flat angles C4'-P-C4' energy: -80.164 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -95.935 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1158.345990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.345990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.689417 (E_RNA) where: Base-Base interactions energy: -832.179 where: short stacking energy: -332.685 Base-Backbone interact. energy: -0.675 local terms energy: -331.835599 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -71.798 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -94.206 Dist. restrs. and SS energy: 6.343 (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: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1118.537235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.537235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.919359 (E_RNA) where: Base-Base interactions energy: -802.267 where: short stacking energy: -329.298 Base-Backbone interact. energy: -1.581 local terms energy: -323.070895 where: bonds (distance) C4'-P energy: -61.482 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -71.036 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -84.477 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1032.253267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.253267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.840237 (E_RNA) where: Base-Base interactions energy: -716.319 where: short stacking energy: -290.120 Base-Backbone interact. energy: 1.213 local terms energy: -328.735110 where: bonds (distance) C4'-P energy: -64.348 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -70.038 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -85.866 Dist. restrs. and SS energy: 11.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1469.249454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.249454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.469839 (E_RNA) where: Base-Base interactions energy: -1051.955 where: short stacking energy: -414.961 Base-Backbone interact. energy: -0.336 local terms energy: -417.178638 where: bonds (distance) C4'-P energy: -68.008 bonds (distance) P-C4' energy: -85.254 flat angles C4'-P-C4' energy: -93.004 flat angles P-C4'-P energy: -57.118 tors. eta vs tors. theta energy: -113.794 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1426.754500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.754500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.706878 (E_RNA) where: Base-Base interactions energy: -1024.636 where: short stacking energy: -432.978 Base-Backbone interact. energy: -1.975 local terms energy: -402.095199 where: bonds (distance) C4'-P energy: -64.583 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -91.697 flat angles P-C4'-P energy: -62.108 tors. eta vs tors. theta energy: -126.056 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: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1431.160225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.160225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.693107 (E_RNA) where: Base-Base interactions energy: -1023.488 where: short stacking energy: -417.028 Base-Backbone interact. energy: -1.556 local terms energy: -408.648966 where: bonds (distance) C4'-P energy: -80.065 bonds (distance) P-C4' energy: -78.362 flat angles C4'-P-C4' energy: -80.222 flat angles P-C4'-P energy: -49.859 tors. eta vs tors. theta energy: -120.141 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: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1375.481034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.481034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.570042 (E_RNA) where: Base-Base interactions energy: -977.957 where: short stacking energy: -389.962 Base-Backbone interact. energy: -0.790 local terms energy: -398.823296 where: bonds (distance) C4'-P energy: -74.855 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -86.836 flat angles P-C4'-P energy: -56.915 tors. eta vs tors. theta energy: -111.658 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1331.052351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.052351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.136598 (E_RNA) where: Base-Base interactions energy: -948.817 where: short stacking energy: -385.941 Base-Backbone interact. energy: -5.672 local terms energy: -378.647772 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -72.286 flat angles C4'-P-C4' energy: -79.335 flat angles P-C4'-P energy: -55.525 tors. eta vs tors. theta energy: -116.568 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1307.413428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.413428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.073820 (E_RNA) where: Base-Base interactions energy: -927.080 where: short stacking energy: -374.556 Base-Backbone interact. energy: -1.030 local terms energy: -380.963544 where: bonds (distance) C4'-P energy: -69.254 bonds (distance) P-C4' energy: -67.749 flat angles C4'-P-C4' energy: -72.497 flat angles P-C4'-P energy: -58.267 tors. eta vs tors. theta energy: -113.196 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1222.754062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.754062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.626735 (E_RNA) where: Base-Base interactions energy: -884.153 where: short stacking energy: -340.801 Base-Backbone interact. energy: 1.151 local terms energy: -349.624117 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -76.745 flat angles C4'-P-C4' energy: -71.086 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -93.355 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1152.752489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.752489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.818424 (E_RNA) where: Base-Base interactions energy: -821.357 where: short stacking energy: -332.164 Base-Backbone interact. energy: -2.201 local terms energy: -339.260189 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -68.707 flat angles C4'-P-C4' energy: -75.977 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -90.732 Dist. restrs. and SS energy: 10.066 (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: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1147.504378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.504378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.047265 (E_RNA) where: Base-Base interactions energy: -813.449 where: short stacking energy: -325.519 Base-Backbone interact. energy: -3.048 local terms energy: -337.550383 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -83.276 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -90.198 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: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1034.341663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.341663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.456653 (E_RNA) where: Base-Base interactions energy: -746.181 where: short stacking energy: -276.799 Base-Backbone interact. energy: -3.137 local terms energy: -304.138997 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -70.116 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -66.162 Dist. restrs. and SS energy: 19.115 (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: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1484.954201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.954201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.977109 (E_RNA) where: Base-Base interactions energy: -1043.250 where: short stacking energy: -439.024 Base-Backbone interact. energy: -0.977 local terms energy: -442.749575 where: bonds (distance) C4'-P energy: -75.517 bonds (distance) P-C4' energy: -79.285 flat angles C4'-P-C4' energy: -96.428 flat angles P-C4'-P energy: -63.522 tors. eta vs tors. theta energy: -127.998 Dist. restrs. and SS energy: 2.023 (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: 486 Temperature: 0.950000 Total energy: -1445.135119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.135119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.126801 (E_RNA) where: Base-Base interactions energy: -1016.921 where: short stacking energy: -423.523 Base-Backbone interact. energy: 5.153 local terms energy: -434.358946 where: bonds (distance) C4'-P energy: -80.497 bonds (distance) P-C4' energy: -83.570 flat angles C4'-P-C4' energy: -91.402 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -123.819 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1391.871711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.871711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.696629 (E_RNA) where: Base-Base interactions energy: -992.045 where: short stacking energy: -392.475 Base-Backbone interact. energy: -3.842 local terms energy: -397.809231 where: bonds (distance) C4'-P energy: -71.929 bonds (distance) P-C4' energy: -72.829 flat angles C4'-P-C4' energy: -77.917 flat angles P-C4'-P energy: -61.402 tors. eta vs tors. theta energy: -113.731 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: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1389.046858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.046858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.618461 (E_RNA) where: Base-Base interactions energy: -987.706 where: short stacking energy: -402.183 Base-Backbone interact. energy: -1.713 local terms energy: -402.199837 where: bonds (distance) C4'-P energy: -71.861 bonds (distance) P-C4' energy: -77.283 flat angles C4'-P-C4' energy: -86.233 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -125.119 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1315.215249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.215249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.072280 (E_RNA) where: Base-Base interactions energy: -925.880 where: short stacking energy: -372.748 Base-Backbone interact. energy: 0.833 local terms energy: -393.025904 where: bonds (distance) C4'-P energy: -77.672 bonds (distance) P-C4' energy: -70.962 flat angles C4'-P-C4' energy: -80.433 flat angles P-C4'-P energy: -51.686 tors. eta vs tors. theta energy: -112.274 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1338.133860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.133860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.729618 (E_RNA) where: Base-Base interactions energy: -949.445 where: short stacking energy: -395.727 Base-Backbone interact. energy: -2.150 local terms energy: -390.134300 where: bonds (distance) C4'-P energy: -67.061 bonds (distance) P-C4' energy: -71.471 flat angles C4'-P-C4' energy: -89.584 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -113.184 Dist. restrs. and SS energy: 3.596 (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: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1218.419943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.419943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.846172 (E_RNA) where: Base-Base interactions energy: -869.126 where: short stacking energy: -356.331 Base-Backbone interact. energy: -0.033 local terms energy: -353.687045 where: bonds (distance) C4'-P energy: -62.103 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -83.553 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -99.407 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1201.728907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.728907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.574332 (E_RNA) where: Base-Base interactions energy: -846.684 where: short stacking energy: -346.228 Base-Backbone interact. energy: 0.132 local terms energy: -365.021559 where: bonds (distance) C4'-P energy: -69.982 bonds (distance) P-C4' energy: -75.952 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -50.100 tors. eta vs tors. theta energy: -98.188 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1167.539039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.539039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.333050 (E_RNA) where: Base-Base interactions energy: -822.610 where: short stacking energy: -314.850 Base-Backbone interact. energy: -2.585 local terms energy: -345.138286 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -69.194 flat angles C4'-P-C4' energy: -73.800 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -93.662 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: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1002.836036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.836036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.890739 (E_RNA) where: Base-Base interactions energy: -715.132 where: short stacking energy: -285.216 Base-Backbone interact. energy: -1.891 local terms energy: -310.867356 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -73.139 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: 25.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1479.963025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.963025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.373333 (E_RNA) where: Base-Base interactions energy: -1046.932 where: short stacking energy: -442.565 Base-Backbone interact. energy: 1.271 local terms energy: -438.713057 where: bonds (distance) C4'-P energy: -77.384 bonds (distance) P-C4' energy: -80.155 flat angles C4'-P-C4' energy: -94.558 flat angles P-C4'-P energy: -62.601 tors. eta vs tors. theta energy: -124.015 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: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1459.409286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.409286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.128436 (E_RNA) where: Base-Base interactions energy: -1011.633 where: short stacking energy: -421.190 Base-Backbone interact. energy: 1.368 local terms energy: -450.863668 where: bonds (distance) C4'-P energy: -85.416 bonds (distance) P-C4' energy: -86.598 flat angles C4'-P-C4' energy: -89.287 flat angles P-C4'-P energy: -66.138 tors. eta vs tors. theta energy: -123.425 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1398.136898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.136898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.927227 (E_RNA) where: Base-Base interactions energy: -995.777 where: short stacking energy: -403.423 Base-Backbone interact. energy: -0.155 local terms energy: -403.995815 where: bonds (distance) C4'-P energy: -62.751 bonds (distance) P-C4' energy: -80.825 flat angles C4'-P-C4' energy: -86.890 flat angles P-C4'-P energy: -60.377 tors. eta vs tors. theta energy: -113.153 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1374.558164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.558164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.808385 (E_RNA) where: Base-Base interactions energy: -945.713 where: short stacking energy: -399.051 Base-Backbone interact. energy: -2.535 local terms energy: -430.561282 where: bonds (distance) C4'-P energy: -63.907 bonds (distance) P-C4' energy: -87.664 flat angles C4'-P-C4' energy: -91.806 flat angles P-C4'-P energy: -59.703 tors. eta vs tors. theta energy: -127.480 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1338.296849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.296849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.677286 (E_RNA) where: Base-Base interactions energy: -972.077 where: short stacking energy: -369.964 Base-Backbone interact. energy: 8.652 local terms energy: -378.252144 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -69.091 flat angles C4'-P-C4' energy: -81.541 flat angles P-C4'-P energy: -48.849 tors. eta vs tors. theta energy: -106.860 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1316.766148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.766148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.416550 (E_RNA) where: Base-Base interactions energy: -922.971 where: short stacking energy: -372.259 Base-Backbone interact. energy: -1.771 local terms energy: -396.674565 where: bonds (distance) C4'-P energy: -67.537 bonds (distance) P-C4' energy: -74.567 flat angles C4'-P-C4' energy: -88.202 flat angles P-C4'-P energy: -53.538 tors. eta vs tors. theta energy: -112.830 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: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1239.828434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.828434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.810199 (E_RNA) where: Base-Base interactions energy: -873.958 where: short stacking energy: -342.432 Base-Backbone interact. energy: -1.564 local terms energy: -368.287859 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -75.874 flat angles C4'-P-C4' energy: -73.131 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -105.294 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1151.359342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.359342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.124988 (E_RNA) where: Base-Base interactions energy: -817.868 where: short stacking energy: -316.249 Base-Backbone interact. energy: -1.038 local terms energy: -339.218906 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -61.722 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -94.702 Dist. restrs. and SS energy: 6.766 (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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1165.046840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.046840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.156520 (E_RNA) where: Base-Base interactions energy: -826.806 where: short stacking energy: -322.264 Base-Backbone interact. energy: -3.019 local terms energy: -340.331436 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -75.756 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -96.428 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1044.994134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.994134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.901609 (E_RNA) where: Base-Base interactions energy: -743.585 where: short stacking energy: -280.360 Base-Backbone interact. energy: 0.241 local terms energy: -310.557603 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -66.238 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -75.128 Dist. restrs. and SS energy: 8.907 (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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1470.027904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.027904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.158727 (E_RNA) where: Base-Base interactions energy: -1037.430 where: short stacking energy: -436.777 Base-Backbone interact. energy: 0.881 local terms energy: -437.609060 where: bonds (distance) C4'-P energy: -74.090 bonds (distance) P-C4' energy: -82.668 flat angles C4'-P-C4' energy: -92.272 flat angles P-C4'-P energy: -62.674 tors. eta vs tors. theta energy: -125.905 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1430.453408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.453408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.355488 (E_RNA) where: Base-Base interactions energy: -998.951 where: short stacking energy: -394.849 Base-Backbone interact. energy: -0.081 local terms energy: -433.323064 where: bonds (distance) C4'-P energy: -74.926 bonds (distance) P-C4' energy: -77.632 flat angles C4'-P-C4' energy: -90.288 flat angles P-C4'-P energy: -66.885 tors. eta vs tors. theta energy: -123.591 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1395.037701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.037701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.827791 (E_RNA) where: Base-Base interactions energy: -1008.309 where: short stacking energy: -412.394 Base-Backbone interact. energy: 1.980 local terms energy: -391.498301 where: bonds (distance) C4'-P energy: -65.344 bonds (distance) P-C4' energy: -68.148 flat angles C4'-P-C4' energy: -76.950 flat angles P-C4'-P energy: -59.932 tors. eta vs tors. theta energy: -121.125 Dist. restrs. and SS energy: 2.790 (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: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1366.370177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.370177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.803270 (E_RNA) where: Base-Base interactions energy: -969.005 where: short stacking energy: -390.932 Base-Backbone interact. energy: -1.904 local terms energy: -396.893637 where: bonds (distance) C4'-P energy: -89.175 bonds (distance) P-C4' energy: -74.721 flat angles C4'-P-C4' energy: -84.906 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -105.973 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1347.205304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.205304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.241521 (E_RNA) where: Base-Base interactions energy: -966.990 where: short stacking energy: -389.109 Base-Backbone interact. energy: -0.824 local terms energy: -382.427311 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -65.328 flat angles C4'-P-C4' energy: -89.772 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -109.912 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1318.270929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.270929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.430600 (E_RNA) where: Base-Base interactions energy: -949.438 where: short stacking energy: -385.815 Base-Backbone interact. energy: -2.995 local terms energy: -368.997475 where: bonds (distance) C4'-P energy: -57.853 bonds (distance) P-C4' energy: -76.438 flat angles C4'-P-C4' energy: -82.732 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -108.388 Dist. restrs. and SS energy: 3.160 (S_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: 488 Temperature: 1.200000 Total energy: -1229.233378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.233378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.777396 (E_RNA) where: Base-Base interactions energy: -875.134 where: short stacking energy: -341.956 Base-Backbone interact. energy: 1.707 local terms energy: -361.350616 where: bonds (distance) C4'-P energy: -70.389 bonds (distance) P-C4' energy: -67.188 flat angles C4'-P-C4' energy: -71.211 flat angles P-C4'-P energy: -58.728 tors. eta vs tors. theta energy: -93.835 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1198.302834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.302834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.408120 (E_RNA) where: Base-Base interactions energy: -841.524 where: short stacking energy: -335.783 Base-Backbone interact. energy: 2.584 local terms energy: -366.467418 where: bonds (distance) C4'-P energy: -60.049 bonds (distance) P-C4' energy: -71.707 flat angles C4'-P-C4' energy: -79.560 flat angles P-C4'-P energy: -54.682 tors. eta vs tors. theta energy: -100.469 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1156.658483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.658483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.342881 (E_RNA) where: Base-Base interactions energy: -802.480 where: short stacking energy: -328.512 Base-Backbone interact. energy: -2.416 local terms energy: -357.446373 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -48.449 tors. eta vs tors. theta energy: -100.386 Dist. restrs. and SS energy: 5.684 (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: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -994.527838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.527838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.805272 (E_RNA) where: Base-Base interactions energy: -719.598 where: short stacking energy: -286.357 Base-Backbone interact. energy: -0.116 local terms energy: -290.091756 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -68.612 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -84.650 Dist. restrs. and SS energy: 15.277 (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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1475.127756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.127756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.452151 (E_RNA) where: Base-Base interactions energy: -1031.572 where: short stacking energy: -434.527 Base-Backbone interact. energy: -1.165 local terms energy: -446.714527 where: bonds (distance) C4'-P energy: -85.126 bonds (distance) P-C4' energy: -78.574 flat angles C4'-P-C4' energy: -89.943 flat angles P-C4'-P energy: -61.381 tors. eta vs tors. theta energy: -131.690 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1444.323198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.323198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.669069 (E_RNA) where: Base-Base interactions energy: -1023.200 where: short stacking energy: -418.022 Base-Backbone interact. energy: 0.273 local terms energy: -422.741714 where: bonds (distance) C4'-P energy: -72.357 bonds (distance) P-C4' energy: -82.299 flat angles C4'-P-C4' energy: -91.092 flat angles P-C4'-P energy: -59.251 tors. eta vs tors. theta energy: -117.742 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1387.314785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.314785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.068862 (E_RNA) where: Base-Base interactions energy: -980.249 where: short stacking energy: -409.220 Base-Backbone interact. energy: -1.874 local terms energy: -407.946041 where: bonds (distance) C4'-P energy: -74.684 bonds (distance) P-C4' energy: -67.006 flat angles C4'-P-C4' energy: -89.493 flat angles P-C4'-P energy: -58.706 tors. eta vs tors. theta energy: -118.057 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: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1381.361400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.361400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.688884 (E_RNA) where: Base-Base interactions energy: -974.503 where: short stacking energy: -385.780 Base-Backbone interact. energy: -0.086 local terms energy: -410.100667 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -82.320 flat angles C4'-P-C4' energy: -92.477 flat angles P-C4'-P energy: -55.204 tors. eta vs tors. theta energy: -110.003 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1327.220533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.220533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.522715 (E_RNA) where: Base-Base interactions energy: -944.216 where: short stacking energy: -386.498 Base-Backbone interact. energy: -0.857 local terms energy: -388.450094 where: bonds (distance) C4'-P energy: -71.298 bonds (distance) P-C4' energy: -62.500 flat angles C4'-P-C4' energy: -85.334 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -120.796 Dist. restrs. and SS energy: 6.302 (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: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1296.321734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.321734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.347605 (E_RNA) where: Base-Base interactions energy: -918.637 where: short stacking energy: -363.965 Base-Backbone interact. energy: -1.800 local terms energy: -381.911331 where: bonds (distance) C4'-P energy: -65.936 bonds (distance) P-C4' energy: -77.770 flat angles C4'-P-C4' energy: -80.924 flat angles P-C4'-P energy: -58.324 tors. eta vs tors. theta energy: -98.957 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1210.392404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.392404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.999475 (E_RNA) where: Base-Base interactions energy: -874.031 where: short stacking energy: -365.200 Base-Backbone interact. energy: 1.848 local terms energy: -343.816220 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -82.201 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -99.236 Dist. restrs. and SS energy: 5.607 (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: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1166.641834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.641834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.767976 (E_RNA) where: Base-Base interactions energy: -851.068 where: short stacking energy: -344.779 Base-Backbone interact. energy: 2.980 local terms energy: -323.679511 where: bonds (distance) C4'-P energy: -68.070 bonds (distance) P-C4' energy: -67.212 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -95.056 Dist. restrs. and SS energy: 5.126 (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: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1135.532792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.532792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.527399 (E_RNA) where: Base-Base interactions energy: -803.358 where: short stacking energy: -320.153 Base-Backbone interact. energy: -0.589 local terms energy: -337.580504 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -79.620 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -92.167 Dist. restrs. and SS energy: 5.995 (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: 489 Temperature: 1.350000 Total energy: -979.851066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.851066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.108511 (E_RNA) where: Base-Base interactions energy: -700.963 where: short stacking energy: -275.284 Base-Backbone interact. energy: -1.082 local terms energy: -291.062921 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -47.744 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: 13.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1464.386337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.386337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.726873 (E_RNA) where: Base-Base interactions energy: -1029.784 where: short stacking energy: -414.140 Base-Backbone interact. energy: -0.374 local terms energy: -434.568376 where: bonds (distance) C4'-P energy: -79.160 bonds (distance) P-C4' energy: -79.142 flat angles C4'-P-C4' energy: -89.914 flat angles P-C4'-P energy: -64.876 tors. eta vs tors. theta energy: -121.476 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1440.063440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.063440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.338185 (E_RNA) where: Base-Base interactions energy: -1022.150 where: short stacking energy: -427.353 Base-Backbone interact. energy: 0.305 local terms energy: -421.492960 where: bonds (distance) C4'-P energy: -76.009 bonds (distance) P-C4' energy: -70.508 flat angles C4'-P-C4' energy: -91.104 flat angles P-C4'-P energy: -55.292 tors. eta vs tors. theta energy: -128.580 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1429.167853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.167853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.870412 (E_RNA) where: Base-Base interactions energy: -1017.815 where: short stacking energy: -425.475 Base-Backbone interact. energy: -1.741 local terms energy: -412.314643 where: bonds (distance) C4'-P energy: -68.324 bonds (distance) P-C4' energy: -73.712 flat angles C4'-P-C4' energy: -83.756 flat angles P-C4'-P energy: -64.033 tors. eta vs tors. theta energy: -122.489 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1367.324933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.324933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.640553 (E_RNA) where: Base-Base interactions energy: -953.740 where: short stacking energy: -380.681 Base-Backbone interact. energy: 0.614 local terms energy: -417.513568 where: bonds (distance) C4'-P energy: -80.119 bonds (distance) P-C4' energy: -77.238 flat angles C4'-P-C4' energy: -85.314 flat angles P-C4'-P energy: -59.927 tors. eta vs tors. theta energy: -114.916 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1334.401386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.401386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.794508 (E_RNA) where: Base-Base interactions energy: -951.701 where: short stacking energy: -377.858 Base-Backbone interact. energy: 0.221 local terms energy: -384.315167 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -71.940 flat angles C4'-P-C4' energy: -77.120 flat angles P-C4'-P energy: -58.689 tors. eta vs tors. theta energy: -110.667 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: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1263.488359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.488359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.247862 (E_RNA) where: Base-Base interactions energy: -910.484 where: short stacking energy: -365.078 Base-Backbone interact. energy: 2.621 local terms energy: -359.385530 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -64.499 flat angles C4'-P-C4' energy: -81.179 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -102.637 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: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1189.671843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.671843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.119287 (E_RNA) where: Base-Base interactions energy: -853.710 where: short stacking energy: -349.964 Base-Backbone interact. energy: 3.608 local terms energy: -344.017032 where: bonds (distance) C4'-P energy: -63.166 bonds (distance) P-C4' energy: -70.251 flat angles C4'-P-C4' energy: -74.467 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -91.927 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: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1166.534694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.534694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.142143 (E_RNA) where: Base-Base interactions energy: -841.872 where: short stacking energy: -340.056 Base-Backbone interact. energy: -1.078 local terms energy: -330.191632 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -67.530 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -91.097 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: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1155.556201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.556201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.408907 (E_RNA) where: Base-Base interactions energy: -814.928 where: short stacking energy: -333.215 Base-Backbone interact. energy: -2.836 local terms energy: -343.644755 where: bonds (distance) C4'-P energy: -71.600 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -77.842 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -93.399 Dist. restrs. and SS energy: 5.853 (S_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: 490 Temperature: 1.350000 Total energy: -946.889059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.889059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.852694 (E_RNA) where: Base-Base interactions energy: -704.734 where: short stacking energy: -279.902 Base-Backbone interact. energy: 2.463 local terms energy: -259.582124 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -66.701 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 14.964 (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: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1472.301800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.301800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.109921 (E_RNA) where: Base-Base interactions energy: -1043.430 where: short stacking energy: -405.837 Base-Backbone interact. energy: -0.565 local terms energy: -429.115020 where: bonds (distance) C4'-P energy: -78.780 bonds (distance) P-C4' energy: -78.772 flat angles C4'-P-C4' energy: -86.729 flat angles P-C4'-P energy: -63.466 tors. eta vs tors. theta energy: -121.367 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: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1461.693693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.693693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.871256 (E_RNA) where: Base-Base interactions energy: -1022.336 where: short stacking energy: -445.491 Base-Backbone interact. energy: -3.093 local terms energy: -439.441906 where: bonds (distance) C4'-P energy: -86.136 bonds (distance) P-C4' energy: -80.099 flat angles C4'-P-C4' energy: -80.800 flat angles P-C4'-P energy: -64.389 tors. eta vs tors. theta energy: -128.018 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: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1423.880425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.880425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.446147 (E_RNA) where: Base-Base interactions energy: -1023.800 where: short stacking energy: -417.531 Base-Backbone interact. energy: 0.302 local terms energy: -402.947613 where: bonds (distance) C4'-P energy: -73.383 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -83.781 flat angles P-C4'-P energy: -58.667 tors. eta vs tors. theta energy: -124.817 Dist. restrs. and SS energy: 2.566 (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: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1376.601120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.601120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.139466 (E_RNA) where: Base-Base interactions energy: -981.687 where: short stacking energy: -413.656 Base-Backbone interact. energy: -1.585 local terms energy: -397.868145 where: bonds (distance) C4'-P energy: -76.707 bonds (distance) P-C4' energy: -63.542 flat angles C4'-P-C4' energy: -86.852 flat angles P-C4'-P energy: -52.692 tors. eta vs tors. theta energy: -118.076 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: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1324.541479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.541479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.189273 (E_RNA) where: Base-Base interactions energy: -952.383 where: short stacking energy: -385.677 Base-Backbone interact. energy: -0.547 local terms energy: -374.258616 where: bonds (distance) C4'-P energy: -70.547 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -81.333 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -101.560 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: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1254.561480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.561480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.865976 (E_RNA) where: Base-Base interactions energy: -906.551 where: short stacking energy: -360.628 Base-Backbone interact. energy: 0.140 local terms energy: -349.455067 where: bonds (distance) C4'-P energy: -73.958 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -101.467 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: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1192.631563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.631563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.159983 (E_RNA) where: Base-Base interactions energy: -873.334 where: short stacking energy: -349.654 Base-Backbone interact. energy: -1.130 local terms energy: -327.695939 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -69.623 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -91.592 Dist. restrs. and SS energy: 9.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1164.071703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.071703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.723456 (E_RNA) where: Base-Base interactions energy: -833.079 where: short stacking energy: -317.209 Base-Backbone interact. energy: 1.245 local terms energy: -335.889822 where: bonds (distance) C4'-P energy: -60.387 bonds (distance) P-C4' energy: -68.186 flat angles C4'-P-C4' energy: -73.169 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -90.609 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: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1161.294492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.294492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.251812 (E_RNA) where: Base-Base interactions energy: -845.520 where: short stacking energy: -342.156 Base-Backbone interact. energy: 0.288 local terms energy: -320.019838 where: bonds (distance) C4'-P energy: -63.126 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -71.259 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -89.497 Dist. restrs. and SS energy: 3.957 (S_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: 491 Temperature: 1.350000 Total energy: -1009.156242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.156242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.791618 (E_RNA) where: Base-Base interactions energy: -703.247 where: short stacking energy: -261.233 Base-Backbone interact. energy: -1.053 local terms energy: -316.492218 where: bonds (distance) C4'-P energy: -66.092 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: 11.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1480.715457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.715457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.867059 (E_RNA) where: Base-Base interactions energy: -1056.922 where: short stacking energy: -434.912 Base-Backbone interact. energy: -0.069 local terms energy: -425.876897 where: bonds (distance) C4'-P energy: -74.735 bonds (distance) P-C4' energy: -80.256 flat angles C4'-P-C4' energy: -81.937 flat angles P-C4'-P energy: -67.049 tors. eta vs tors. theta energy: -121.899 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: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1443.101915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.101915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.479921 (E_RNA) where: Base-Base interactions energy: -1033.416 where: short stacking energy: -393.818 Base-Backbone interact. energy: -1.454 local terms energy: -409.609595 where: bonds (distance) C4'-P energy: -78.835 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -84.952 flat angles P-C4'-P energy: -70.398 tors. eta vs tors. theta energy: -110.321 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: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1396.342201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.342201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.326913 (E_RNA) where: Base-Base interactions energy: -971.093 where: short stacking energy: -402.015 Base-Backbone interact. energy: -3.008 local terms energy: -425.225876 where: bonds (distance) C4'-P energy: -85.312 bonds (distance) P-C4' energy: -81.513 flat angles C4'-P-C4' energy: -83.178 flat angles P-C4'-P energy: -58.927 tors. eta vs tors. theta energy: -116.296 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: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1402.750058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.750058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.441457 (E_RNA) where: Base-Base interactions energy: -994.030 where: short stacking energy: -406.364 Base-Backbone interact. energy: 3.534 local terms energy: -414.945908 where: bonds (distance) C4'-P energy: -70.169 bonds (distance) P-C4' energy: -73.282 flat angles C4'-P-C4' energy: -91.952 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -114.926 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1324.852191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.852191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.022964 (E_RNA) where: Base-Base interactions energy: -930.696 where: short stacking energy: -377.210 Base-Backbone interact. energy: -1.570 local terms energy: -394.756972 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -77.431 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -54.997 tors. eta vs tors. theta energy: -117.035 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: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1292.165962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.165962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.061594 (E_RNA) where: Base-Base interactions energy: -917.408 where: short stacking energy: -361.663 Base-Backbone interact. energy: -0.378 local terms energy: -377.275275 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -69.309 flat angles C4'-P-C4' energy: -86.362 flat angles P-C4'-P energy: -61.034 tors. eta vs tors. theta energy: -97.850 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1195.334150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.334150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.886850 (E_RNA) where: Base-Base interactions energy: -843.804 where: short stacking energy: -345.248 Base-Backbone interact. energy: -1.353 local terms energy: -357.730397 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -75.829 flat angles C4'-P-C4' energy: -78.106 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -93.878 Dist. restrs. and SS energy: 7.553 (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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1213.308891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.308891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.486580 (E_RNA) where: Base-Base interactions energy: -851.690 where: short stacking energy: -323.959 Base-Backbone interact. energy: 1.153 local terms energy: -371.950109 where: bonds (distance) C4'-P energy: -67.043 bonds (distance) P-C4' energy: -67.229 flat angles C4'-P-C4' energy: -83.681 flat angles P-C4'-P energy: -59.043 tors. eta vs tors. theta energy: -94.953 Dist. restrs. and SS energy: 9.178 (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: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1131.090905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.090905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.285925 (E_RNA) where: Base-Base interactions energy: -805.877 where: short stacking energy: -313.471 Base-Backbone interact. energy: -0.617 local terms energy: -331.791977 where: bonds (distance) C4'-P energy: -60.627 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -92.718 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -987.033735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.033735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.992665 (E_RNA) where: Base-Base interactions energy: -687.347 where: short stacking energy: -263.773 Base-Backbone interact. energy: 5.350 local terms energy: -318.995591 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -74.561 flat angles C4'-P-C4' energy: -65.626 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: 13.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1460.423131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.423131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.964880 (E_RNA) where: Base-Base interactions energy: -1031.630 where: short stacking energy: -430.274 Base-Backbone interact. energy: -5.983 local terms energy: -427.352688 where: bonds (distance) C4'-P energy: -86.977 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -90.401 flat angles P-C4'-P energy: -68.645 tors. eta vs tors. theta energy: -121.853 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1426.561052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.561052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.659559 (E_RNA) where: Base-Base interactions energy: -1015.089 where: short stacking energy: -422.918 Base-Backbone interact. energy: -0.737 local terms energy: -412.833798 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -73.479 flat angles C4'-P-C4' energy: -91.774 flat angles P-C4'-P energy: -58.901 tors. eta vs tors. theta energy: -117.164 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1383.287155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.287155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.358464 (E_RNA) where: Base-Base interactions energy: -977.193 where: short stacking energy: -408.332 Base-Backbone interact. energy: 2.353 local terms energy: -411.518697 where: bonds (distance) C4'-P energy: -73.448 bonds (distance) P-C4' energy: -67.909 flat angles C4'-P-C4' energy: -87.933 flat angles P-C4'-P energy: -60.757 tors. eta vs tors. theta energy: -121.473 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: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1407.694445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.694445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.030339 (E_RNA) where: Base-Base interactions energy: -997.778 where: short stacking energy: -395.849 Base-Backbone interact. energy: -1.423 local terms energy: -411.829103 where: bonds (distance) C4'-P energy: -61.323 bonds (distance) P-C4' energy: -73.519 flat angles C4'-P-C4' energy: -94.109 flat angles P-C4'-P energy: -60.386 tors. eta vs tors. theta energy: -122.491 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: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1337.333160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.333160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.581796 (E_RNA) where: Base-Base interactions energy: -956.303 where: short stacking energy: -385.178 Base-Backbone interact. energy: -0.834 local terms energy: -382.444788 where: bonds (distance) C4'-P energy: -64.698 bonds (distance) P-C4' energy: -79.490 flat angles C4'-P-C4' energy: -76.825 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -110.900 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: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1304.366736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.366736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.053507 (E_RNA) where: Base-Base interactions energy: -934.084 where: short stacking energy: -383.252 Base-Backbone interact. energy: -1.099 local terms energy: -370.871110 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -66.042 flat angles C4'-P-C4' energy: -79.512 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -111.138 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1194.421583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.421583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.406540 (E_RNA) where: Base-Base interactions energy: -842.630 where: short stacking energy: -325.016 Base-Backbone interact. energy: -1.338 local terms energy: -357.438961 where: bonds (distance) C4'-P energy: -73.980 bonds (distance) P-C4' energy: -66.453 flat angles C4'-P-C4' energy: -76.630 flat angles P-C4'-P energy: -48.663 tors. eta vs tors. theta energy: -91.713 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1209.402157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.402157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.829288 (E_RNA) where: Base-Base interactions energy: -841.676 where: short stacking energy: -325.215 Base-Backbone interact. energy: -0.976 local terms energy: -374.177328 where: bonds (distance) C4'-P energy: -73.842 bonds (distance) P-C4' energy: -72.742 flat angles C4'-P-C4' energy: -81.448 flat angles P-C4'-P energy: -56.075 tors. eta vs tors. theta energy: -90.069 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: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1101.329935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.329935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.944518 (E_RNA) where: Base-Base interactions energy: -760.936 where: short stacking energy: -292.938 Base-Backbone interact. energy: 0.913 local terms energy: -351.921736 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -62.559 flat angles C4'-P-C4' energy: -78.286 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -91.254 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -971.736316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.736316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.292969 (E_RNA) where: Base-Base interactions energy: -711.067 where: short stacking energy: -275.839 Base-Backbone interact. energy: -0.113 local terms energy: -278.112796 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -73.269 Dist. restrs. and SS energy: 17.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1461.680791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.680791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.607263 (E_RNA) where: Base-Base interactions energy: -1032.458 where: short stacking energy: -422.855 Base-Backbone interact. energy: -0.613 local terms energy: -430.536179 where: bonds (distance) C4'-P energy: -69.283 bonds (distance) P-C4' energy: -81.312 flat angles C4'-P-C4' energy: -93.215 flat angles P-C4'-P energy: -67.588 tors. eta vs tors. theta energy: -119.137 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1446.037202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.037202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.742380 (E_RNA) where: Base-Base interactions energy: -1009.912 where: short stacking energy: -404.689 Base-Backbone interact. energy: -0.870 local terms energy: -436.960867 where: bonds (distance) C4'-P energy: -81.224 bonds (distance) P-C4' energy: -75.065 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -65.093 tors. eta vs tors. theta energy: -123.016 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1404.637453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.637453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.281202 (E_RNA) where: Base-Base interactions energy: -998.666 where: short stacking energy: -406.459 Base-Backbone interact. energy: -4.117 local terms energy: -405.497957 where: bonds (distance) C4'-P energy: -80.510 bonds (distance) P-C4' energy: -70.951 flat angles C4'-P-C4' energy: -83.962 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -115.397 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1388.731071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.731071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.332537 (E_RNA) where: Base-Base interactions energy: -988.630 where: short stacking energy: -412.899 Base-Backbone interact. energy: 5.229 local terms energy: -407.931902 where: bonds (distance) C4'-P energy: -75.940 bonds (distance) P-C4' energy: -66.284 flat angles C4'-P-C4' energy: -85.841 flat angles P-C4'-P energy: -62.257 tors. eta vs tors. theta energy: -117.609 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: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1312.134292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.134292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.964989 (E_RNA) where: Base-Base interactions energy: -942.418 where: short stacking energy: -376.422 Base-Backbone interact. energy: -2.636 local terms energy: -369.911360 where: bonds (distance) C4'-P energy: -60.541 bonds (distance) P-C4' energy: -73.329 flat angles C4'-P-C4' energy: -76.258 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -105.163 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: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1319.443790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.443790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.813384 (E_RNA) where: Base-Base interactions energy: -937.124 where: short stacking energy: -381.589 Base-Backbone interact. energy: -0.078 local terms energy: -385.611584 where: bonds (distance) C4'-P energy: -73.590 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -79.244 flat angles P-C4'-P energy: -56.320 tors. eta vs tors. theta energy: -112.535 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: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1234.447358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.447358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.306465 (E_RNA) where: Base-Base interactions energy: -896.682 where: short stacking energy: -366.720 Base-Backbone interact. energy: -1.299 local terms energy: -342.325914 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -62.915 flat angles C4'-P-C4' energy: -79.783 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -100.638 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1181.273662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.273662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.314383 (E_RNA) where: Base-Base interactions energy: -847.316 where: short stacking energy: -314.432 Base-Backbone interact. energy: -3.657 local terms energy: -335.341731 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -74.732 flat angles P-C4'-P energy: -59.581 tors. eta vs tors. theta energy: -86.537 Dist. restrs. and SS energy: 5.041 (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: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1125.359478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.359478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.762028 (E_RNA) where: Base-Base interactions energy: -793.778 where: short stacking energy: -317.476 Base-Backbone interact. energy: -1.712 local terms energy: -341.271539 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -74.147 flat angles C4'-P-C4' energy: -77.197 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: -86.045 Dist. restrs. and SS energy: 11.403 (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: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -957.420011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.420011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.236305 (E_RNA) where: Base-Base interactions energy: -679.153 where: short stacking energy: -266.638 Base-Backbone interact. energy: 3.504 local terms energy: -297.586913 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -65.832 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -76.833 Dist. restrs. and SS energy: 15.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1467.934551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.934551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.639347 (E_RNA) where: Base-Base interactions energy: -1035.351 where: short stacking energy: -440.826 Base-Backbone interact. energy: -2.205 local terms energy: -435.083021 where: bonds (distance) C4'-P energy: -78.815 bonds (distance) P-C4' energy: -79.922 flat angles C4'-P-C4' energy: -88.651 flat angles P-C4'-P energy: -62.503 tors. eta vs tors. theta energy: -125.191 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: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1445.162004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.162004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.992016 (E_RNA) where: Base-Base interactions energy: -1025.680 where: short stacking energy: -436.114 Base-Backbone interact. energy: -1.486 local terms energy: -420.825617 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -75.353 flat angles C4'-P-C4' energy: -87.517 flat angles P-C4'-P energy: -65.636 tors. eta vs tors. theta energy: -133.655 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1436.561611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.561611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.392353 (E_RNA) where: Base-Base interactions energy: -1000.633 where: short stacking energy: -406.170 Base-Backbone interact. energy: 2.837 local terms energy: -440.596394 where: bonds (distance) C4'-P energy: -81.847 bonds (distance) P-C4' energy: -86.210 flat angles C4'-P-C4' energy: -92.244 flat angles P-C4'-P energy: -63.685 tors. eta vs tors. theta energy: -116.611 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1353.401518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.401518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.002125 (E_RNA) where: Base-Base interactions energy: -962.791 where: short stacking energy: -394.046 Base-Backbone interact. energy: 0.319 local terms energy: -393.530223 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -79.297 flat angles C4'-P-C4' energy: -87.692 flat angles P-C4'-P energy: -59.671 tors. eta vs tors. theta energy: -109.540 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: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1314.800304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.800304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.712357 (E_RNA) where: Base-Base interactions energy: -949.439 where: short stacking energy: -379.656 Base-Backbone interact. energy: -3.176 local terms energy: -366.097086 where: bonds (distance) C4'-P energy: -61.485 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -84.158 flat angles P-C4'-P energy: -59.621 tors. eta vs tors. theta energy: -102.870 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1251.526629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.526629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.483631 (E_RNA) where: Base-Base interactions energy: -896.439 where: short stacking energy: -373.460 Base-Backbone interact. energy: -0.780 local terms energy: -364.264136 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -74.358 flat angles C4'-P-C4' energy: -79.243 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -102.415 Dist. restrs. and SS energy: 9.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1264.344376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.344376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.638150 (E_RNA) where: Base-Base interactions energy: -891.474 where: short stacking energy: -360.843 Base-Backbone interact. energy: 7.916 local terms energy: -383.080050 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -80.871 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -59.009 tors. eta vs tors. theta energy: -104.413 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: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1147.518354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.518354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.658957 (E_RNA) where: Base-Base interactions energy: -833.711 where: short stacking energy: -327.256 Base-Backbone interact. energy: -0.487 local terms energy: -324.460779 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -66.251 flat angles C4'-P-C4' energy: -75.055 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -96.158 Dist. restrs. and SS energy: 11.141 (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: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1162.075043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.075043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.083329 (E_RNA) where: Base-Base interactions energy: -844.589 where: short stacking energy: -336.002 Base-Backbone interact. energy: 3.162 local terms energy: -328.656667 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -69.312 flat angles C4'-P-C4' energy: -71.413 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -91.126 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -958.506282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.506282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.079817 (E_RNA) where: Base-Base interactions energy: -687.989 where: short stacking energy: -272.977 Base-Backbone interact. energy: 8.256 local terms energy: -299.346712 where: bonds (distance) C4'-P energy: -60.770 bonds (distance) P-C4' energy: -66.676 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -66.756 Dist. restrs. and SS energy: 20.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1482.679162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.679162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.696220 (E_RNA) where: Base-Base interactions energy: -1058.816 where: short stacking energy: -445.617 Base-Backbone interact. energy: -1.043 local terms energy: -425.836392 where: bonds (distance) C4'-P energy: -75.718 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -91.412 flat angles P-C4'-P energy: -59.328 tors. eta vs tors. theta energy: -130.256 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: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1452.830159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.830159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.933578 (E_RNA) where: Base-Base interactions energy: -1026.380 where: short stacking energy: -435.210 Base-Backbone interact. energy: -2.578 local terms energy: -427.975570 where: bonds (distance) C4'-P energy: -78.443 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -93.615 flat angles P-C4'-P energy: -61.146 tors. eta vs tors. theta energy: -126.381 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1402.199561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.199561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.333202 (E_RNA) where: Base-Base interactions energy: -992.694 where: short stacking energy: -392.913 Base-Backbone interact. energy: -0.677 local terms energy: -409.962793 where: bonds (distance) C4'-P energy: -80.797 bonds (distance) P-C4' energy: -74.769 flat angles C4'-P-C4' energy: -83.707 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -118.913 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: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1357.383660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.383660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.960079 (E_RNA) where: Base-Base interactions energy: -969.204 where: short stacking energy: -376.788 Base-Backbone interact. energy: 0.421 local terms energy: -392.177535 where: bonds (distance) C4'-P energy: -70.705 bonds (distance) P-C4' energy: -69.096 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -55.847 tors. eta vs tors. theta energy: -115.436 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: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1334.658016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.658016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.390395 (E_RNA) where: Base-Base interactions energy: -948.369 where: short stacking energy: -392.316 Base-Backbone interact. energy: -2.589 local terms energy: -386.432378 where: bonds (distance) C4'-P energy: -68.783 bonds (distance) P-C4' energy: -67.629 flat angles C4'-P-C4' energy: -87.892 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -111.913 Dist. restrs. and SS energy: 2.732 (S_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: 496 Temperature: 1.150000 Total energy: -1258.282840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.282840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.878054 (E_RNA) where: Base-Base interactions energy: -887.095 where: short stacking energy: -357.456 Base-Backbone interact. energy: -1.780 local terms energy: -375.003037 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -79.335 flat angles C4'-P-C4' energy: -78.631 flat angles P-C4'-P energy: -55.678 tors. eta vs tors. theta energy: -100.598 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1240.940506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.940506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.427161 (E_RNA) where: Base-Base interactions energy: -896.011 where: short stacking energy: -362.431 Base-Backbone interact. energy: 1.206 local terms energy: -349.622044 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -83.575 flat angles P-C4'-P energy: -54.900 tors. eta vs tors. theta energy: -103.677 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1174.501800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.501800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.125956 (E_RNA) where: Base-Base interactions energy: -833.822 where: short stacking energy: -355.673 Base-Backbone interact. energy: 9.043 local terms energy: -367.347228 where: bonds (distance) C4'-P energy: -61.888 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -75.560 flat angles P-C4'-P energy: -53.166 tors. eta vs tors. theta energy: -111.617 Dist. restrs. and SS energy: 17.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1128.811231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.811231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.503472 (E_RNA) where: Base-Base interactions energy: -823.065 where: short stacking energy: -315.562 Base-Backbone interact. energy: 0.721 local terms energy: -316.159606 where: bonds (distance) C4'-P energy: -61.744 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -77.943 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -93.139 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -977.372036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.372036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.631545 (E_RNA) where: Base-Base interactions energy: -687.929 where: short stacking energy: -285.210 Base-Backbone interact. energy: 2.437 local terms energy: -304.139764 where: bonds (distance) C4'-P energy: -74.222 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -80.673 Dist. restrs. and SS energy: 12.260 (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: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1476.954348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.954348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.135655 (E_RNA) where: Base-Base interactions energy: -1047.712 where: short stacking energy: -439.608 Base-Backbone interact. energy: -3.799 local terms energy: -427.625534 where: bonds (distance) C4'-P energy: -71.457 bonds (distance) P-C4' energy: -78.647 flat angles C4'-P-C4' energy: -84.200 flat angles P-C4'-P energy: -68.338 tors. eta vs tors. theta energy: -124.983 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1454.520215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.520215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.926060 (E_RNA) where: Base-Base interactions energy: -1031.205 where: short stacking energy: -423.375 Base-Backbone interact. energy: -0.128 local terms energy: -425.592713 where: bonds (distance) C4'-P energy: -70.985 bonds (distance) P-C4' energy: -81.537 flat angles C4'-P-C4' energy: -86.952 flat angles P-C4'-P energy: -63.598 tors. eta vs tors. theta energy: -122.520 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: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1431.813466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.813466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.843477 (E_RNA) where: Base-Base interactions energy: -1007.021 where: short stacking energy: -415.275 Base-Backbone interact. energy: -1.708 local terms energy: -426.113946 where: bonds (distance) C4'-P energy: -75.048 bonds (distance) P-C4' energy: -82.467 flat angles C4'-P-C4' energy: -86.347 flat angles P-C4'-P energy: -59.724 tors. eta vs tors. theta energy: -122.528 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: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1376.881664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.881664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.398617 (E_RNA) where: Base-Base interactions energy: -996.015 where: short stacking energy: -407.858 Base-Backbone interact. energy: -0.828 local terms energy: -383.555093 where: bonds (distance) C4'-P energy: -72.455 bonds (distance) P-C4' energy: -65.592 flat angles C4'-P-C4' energy: -72.735 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -115.700 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: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1365.339014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.339014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.611077 (E_RNA) where: Base-Base interactions energy: -961.455 where: short stacking energy: -384.962 Base-Backbone interact. energy: 1.595 local terms energy: -407.751146 where: bonds (distance) C4'-P energy: -79.771 bonds (distance) P-C4' energy: -80.026 flat angles C4'-P-C4' energy: -83.029 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -116.054 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: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1249.403219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.403219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.798041 (E_RNA) where: Base-Base interactions energy: -892.063 where: short stacking energy: -366.022 Base-Backbone interact. energy: 1.049 local terms energy: -361.783777 where: bonds (distance) C4'-P energy: -69.697 bonds (distance) P-C4' energy: -65.601 flat angles C4'-P-C4' energy: -69.438 flat angles P-C4'-P energy: -57.837 tors. eta vs tors. theta energy: -99.210 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: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1205.035863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.035863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.417023 (E_RNA) where: Base-Base interactions energy: -863.615 where: short stacking energy: -344.422 Base-Backbone interact. energy: 1.314 local terms energy: -348.116528 where: bonds (distance) C4'-P energy: -77.364 bonds (distance) P-C4' energy: -64.959 flat angles C4'-P-C4' energy: -67.493 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -98.623 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1217.028036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.028036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.387955 (E_RNA) where: Base-Base interactions energy: -860.949 where: short stacking energy: -343.693 Base-Backbone interact. energy: -1.859 local terms energy: -361.580319 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -81.718 flat angles P-C4'-P energy: -58.133 tors. eta vs tors. theta energy: -91.428 Dist. restrs. and SS energy: 7.360 (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: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1130.110205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.110205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.327105 (E_RNA) where: Base-Base interactions energy: -784.001 where: short stacking energy: -319.083 Base-Backbone interact. energy: -6.141 local terms energy: -350.185090 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -70.577 flat angles C4'-P-C4' energy: -78.687 flat angles P-C4'-P energy: -51.051 tors. eta vs tors. theta energy: -92.171 Dist. restrs. and SS energy: 10.217 (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: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -958.886152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.886152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.537186 (E_RNA) where: Base-Base interactions energy: -681.600 where: short stacking energy: -271.426 Base-Backbone interact. energy: -1.218 local terms energy: -297.719053 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -63.199 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -74.241 Dist. restrs. and SS energy: 21.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1477.153991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.153991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.800870 (E_RNA) where: Base-Base interactions energy: -1043.124 where: short stacking energy: -427.447 Base-Backbone interact. energy: -1.465 local terms energy: -435.211267 where: bonds (distance) C4'-P energy: -80.071 bonds (distance) P-C4' energy: -77.234 flat angles C4'-P-C4' energy: -93.610 flat angles P-C4'-P energy: -56.688 tors. eta vs tors. theta energy: -127.608 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: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1435.479315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.479315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.208093 (E_RNA) where: Base-Base interactions energy: -1006.023 where: short stacking energy: -413.815 Base-Backbone interact. energy: -0.876 local terms energy: -432.309769 where: bonds (distance) C4'-P energy: -80.573 bonds (distance) P-C4' energy: -83.232 flat angles C4'-P-C4' energy: -86.362 flat angles P-C4'-P energy: -57.347 tors. eta vs tors. theta energy: -124.795 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: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1427.058963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.058963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.633945 (E_RNA) where: Base-Base interactions energy: -1006.878 where: short stacking energy: -435.031 Base-Backbone interact. energy: -1.991 local terms energy: -423.765389 where: bonds (distance) C4'-P energy: -75.753 bonds (distance) P-C4' energy: -82.847 flat angles C4'-P-C4' energy: -89.779 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -125.202 Dist. restrs. and SS energy: 5.575 (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: 498 Temperature: 1.050000 Total energy: -1361.228805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.228805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.191244 (E_RNA) where: Base-Base interactions energy: -957.046 where: short stacking energy: -373.395 Base-Backbone interact. energy: -1.636 local terms energy: -406.509587 where: bonds (distance) C4'-P energy: -68.609 bonds (distance) P-C4' energy: -73.680 flat angles C4'-P-C4' energy: -90.043 flat angles P-C4'-P energy: -63.779 tors. eta vs tors. theta energy: -110.399 Dist. restrs. and SS energy: 3.962 (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: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1335.244895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.244895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.983455 (E_RNA) where: Base-Base interactions energy: -937.988 where: short stacking energy: -368.943 Base-Backbone interact. energy: -0.127 local terms energy: -398.868396 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -70.388 flat angles C4'-P-C4' energy: -91.725 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -114.965 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: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1268.159082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.159082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.085619 (E_RNA) where: Base-Base interactions energy: -894.389 where: short stacking energy: -361.520 Base-Backbone interact. energy: -1.417 local terms energy: -374.278927 where: bonds (distance) C4'-P energy: -72.486 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -71.425 flat angles P-C4'-P energy: -58.037 tors. eta vs tors. theta energy: -106.217 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1182.741530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.741530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.014526 (E_RNA) where: Base-Base interactions energy: -834.786 where: short stacking energy: -326.517 Base-Backbone interact. energy: 0.373 local terms energy: -350.601557 where: bonds (distance) C4'-P energy: -62.813 bonds (distance) P-C4' energy: -76.681 flat angles C4'-P-C4' energy: -71.690 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -92.459 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1209.693146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.693146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.938983 (E_RNA) where: Base-Base interactions energy: -868.780 where: short stacking energy: -345.816 Base-Backbone interact. energy: 0.573 local terms energy: -346.731471 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -68.578 flat angles P-C4'-P energy: -56.167 tors. eta vs tors. theta energy: -95.750 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1128.040193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.040193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.209301 (E_RNA) where: Base-Base interactions energy: -804.041 where: short stacking energy: -321.957 Base-Backbone interact. energy: -0.185 local terms energy: -331.983743 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -96.925 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -974.236892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.236892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.525283 (E_RNA) where: Base-Base interactions energy: -713.734 where: short stacking energy: -282.119 Base-Backbone interact. energy: 5.143 local terms energy: -288.934970 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -66.580 flat angles C4'-P-C4' energy: -77.175 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -65.368 Dist. restrs. and SS energy: 23.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1476.456226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.456226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.475057 (E_RNA) where: Base-Base interactions energy: -1020.771 where: short stacking energy: -418.340 Base-Backbone interact. energy: -2.014 local terms energy: -457.690163 where: bonds (distance) C4'-P energy: -77.684 bonds (distance) P-C4' energy: -83.356 flat angles C4'-P-C4' energy: -94.973 flat angles P-C4'-P energy: -74.852 tors. eta vs tors. theta energy: -126.826 Dist. restrs. and SS energy: 4.019 (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: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1440.821617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.821617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.821062 (E_RNA) where: Base-Base interactions energy: -1025.724 where: short stacking energy: -422.509 Base-Backbone interact. energy: -1.451 local terms energy: -417.645678 where: bonds (distance) C4'-P energy: -72.928 bonds (distance) P-C4' energy: -76.385 flat angles C4'-P-C4' energy: -87.396 flat angles P-C4'-P energy: -58.063 tors. eta vs tors. theta energy: -122.873 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1427.001032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.001032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.523364 (E_RNA) where: Base-Base interactions energy: -1004.559 where: short stacking energy: -406.980 Base-Backbone interact. energy: -0.750 local terms energy: -424.214310 where: bonds (distance) C4'-P energy: -74.622 bonds (distance) P-C4' energy: -78.384 flat angles C4'-P-C4' energy: -86.572 flat angles P-C4'-P energy: -65.341 tors. eta vs tors. theta energy: -119.295 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: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1368.751212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.751212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.973188 (E_RNA) where: Base-Base interactions energy: -972.760 where: short stacking energy: -398.734 Base-Backbone interact. energy: -2.955 local terms energy: -397.258681 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -85.549 flat angles P-C4'-P energy: -58.860 tors. eta vs tors. theta energy: -118.764 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: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1326.022164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.022164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.074764 (E_RNA) where: Base-Base interactions energy: -953.102 where: short stacking energy: -387.442 Base-Backbone interact. energy: 0.422 local terms energy: -375.394917 where: bonds (distance) C4'-P energy: -63.675 bonds (distance) P-C4' energy: -73.010 flat angles C4'-P-C4' energy: -77.656 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -114.769 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1247.444569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.444569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.794079 (E_RNA) where: Base-Base interactions energy: -889.103 where: short stacking energy: -355.740 Base-Backbone interact. energy: 2.489 local terms energy: -364.180240 where: bonds (distance) C4'-P energy: -72.017 bonds (distance) P-C4' energy: -71.463 flat angles C4'-P-C4' energy: -77.836 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -98.921 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: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1257.474891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.474891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.987033 (E_RNA) where: Base-Base interactions energy: -892.842 where: short stacking energy: -360.358 Base-Backbone interact. energy: -3.896 local terms energy: -366.249688 where: bonds (distance) C4'-P energy: -68.930 bonds (distance) P-C4' energy: -78.678 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -98.167 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1205.892247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.892247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.900055 (E_RNA) where: Base-Base interactions energy: -874.317 where: short stacking energy: -338.483 Base-Backbone interact. energy: -0.076 local terms energy: -341.507756 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -52.741 tors. eta vs tors. theta energy: -98.544 Dist. restrs. and SS energy: 10.008 (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: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1116.461098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.461098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.907856 (E_RNA) where: Base-Base interactions energy: -823.892 where: short stacking energy: -332.027 Base-Backbone interact. energy: -0.301 local terms energy: -306.714736 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -70.527 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -86.745 Dist. restrs. and SS energy: 14.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1006.397748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.397748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.151317 (E_RNA) where: Base-Base interactions energy: -727.308 where: short stacking energy: -274.277 Base-Backbone interact. energy: 1.419 local terms energy: -296.262261 where: bonds (distance) C4'-P energy: -57.040 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -70.766 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -68.275 Dist. restrs. and SS energy: 15.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1480.884083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.884083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.885994 (E_RNA) where: Base-Base interactions energy: -1040.445 where: short stacking energy: -428.876 Base-Backbone interact. energy: -0.703 local terms energy: -443.738157 where: bonds (distance) C4'-P energy: -78.164 bonds (distance) P-C4' energy: -82.402 flat angles C4'-P-C4' energy: -93.250 flat angles P-C4'-P energy: -57.934 tors. eta vs tors. theta energy: -131.989 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1442.663548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.663548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.905216 (E_RNA) where: Base-Base interactions energy: -1021.665 where: short stacking energy: -430.530 Base-Backbone interact. energy: 0.466 local terms energy: -423.705411 where: bonds (distance) C4'-P energy: -71.955 bonds (distance) P-C4' energy: -72.281 flat angles C4'-P-C4' energy: -89.418 flat angles P-C4'-P energy: -59.597 tors. eta vs tors. theta energy: -130.455 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1415.365204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.365204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.311033 (E_RNA) where: Base-Base interactions energy: -997.137 where: short stacking energy: -411.226 Base-Backbone interact. energy: -3.197 local terms energy: -416.976915 where: bonds (distance) C4'-P energy: -69.452 bonds (distance) P-C4' energy: -82.080 flat angles C4'-P-C4' energy: -90.319 flat angles P-C4'-P energy: -64.106 tors. eta vs tors. theta energy: -111.020 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1370.140382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.140382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.504389 (E_RNA) where: Base-Base interactions energy: -985.127 where: short stacking energy: -407.765 Base-Backbone interact. energy: -0.524 local terms energy: -387.853610 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -73.609 flat angles C4'-P-C4' energy: -81.500 flat angles P-C4'-P energy: -59.904 tors. eta vs tors. theta energy: -119.556 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1304.136663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.136663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.728901 (E_RNA) where: Base-Base interactions energy: -928.817 where: short stacking energy: -370.537 Base-Backbone interact. energy: -0.373 local terms energy: -375.538726 where: bonds (distance) C4'-P energy: -72.129 bonds (distance) P-C4' energy: -76.322 flat angles C4'-P-C4' energy: -79.741 flat angles P-C4'-P energy: -49.071 tors. eta vs tors. theta energy: -98.275 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1232.600482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.600482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.150789 (E_RNA) where: Base-Base interactions energy: -865.223 where: short stacking energy: -342.184 Base-Backbone interact. energy: 3.408 local terms energy: -373.336614 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -65.717 flat angles C4'-P-C4' energy: -83.791 flat angles P-C4'-P energy: -58.739 tors. eta vs tors. theta energy: -99.818 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1223.914973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.914973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.575525 (E_RNA) where: Base-Base interactions energy: -866.861 where: short stacking energy: -353.395 Base-Backbone interact. energy: -0.443 local terms energy: -361.271209 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -69.032 flat angles C4'-P-C4' energy: -80.247 flat angles P-C4'-P energy: -48.974 tors. eta vs tors. theta energy: -98.718 Dist. restrs. and SS energy: 4.661 (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: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1150.892097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.892097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.090955 (E_RNA) where: Base-Base interactions energy: -814.534 where: short stacking energy: -343.948 Base-Backbone interact. energy: -1.105 local terms energy: -340.452372 where: bonds (distance) C4'-P energy: -69.442 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -71.695 flat angles P-C4'-P energy: -47.199 tors. eta vs tors. theta energy: -101.597 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: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1111.333749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.333749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.109897 (E_RNA) where: Base-Base interactions energy: -790.490 where: short stacking energy: -325.829 Base-Backbone interact. energy: -3.819 local terms energy: -330.800342 where: bonds (distance) C4'-P energy: -65.257 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -69.071 flat angles P-C4'-P energy: -56.055 tors. eta vs tors. theta energy: -79.185 Dist. restrs. and SS energy: 13.776 (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: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -998.435623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.435623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.738928 (E_RNA) where: Base-Base interactions energy: -721.681 where: short stacking energy: -284.260 Base-Backbone interact. energy: 3.695 local terms energy: -304.752635 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -77.308 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -77.519 Dist. restrs. and SS energy: 24.303 (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: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1480.850863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.850863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.273170 (E_RNA) where: Base-Base interactions energy: -1048.339 where: short stacking energy: -449.495 Base-Backbone interact. energy: -1.633 local terms energy: -432.300398 where: bonds (distance) C4'-P energy: -73.943 bonds (distance) P-C4' energy: -85.437 flat angles C4'-P-C4' energy: -83.198 flat angles P-C4'-P energy: -56.725 tors. eta vs tors. theta energy: -132.997 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1459.333088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.333088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.084067 (E_RNA) where: Base-Base interactions energy: -1043.161 where: short stacking energy: -433.760 Base-Backbone interact. energy: -1.203 local terms energy: -416.720688 where: bonds (distance) C4'-P energy: -82.790 bonds (distance) P-C4' energy: -74.852 flat angles C4'-P-C4' energy: -85.397 flat angles P-C4'-P energy: -51.617 tors. eta vs tors. theta energy: -122.065 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: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1396.696839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.696839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.383203 (E_RNA) where: Base-Base interactions energy: -987.388 where: short stacking energy: -399.082 Base-Backbone interact. energy: -2.896 local terms energy: -410.098909 where: bonds (distance) C4'-P energy: -78.138 bonds (distance) P-C4' energy: -68.080 flat angles C4'-P-C4' energy: -88.415 flat angles P-C4'-P energy: -65.545 tors. eta vs tors. theta energy: -109.921 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1389.721851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.721851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.762760 (E_RNA) where: Base-Base interactions energy: -992.126 where: short stacking energy: -386.654 Base-Backbone interact. energy: 0.505 local terms energy: -400.141793 where: bonds (distance) C4'-P energy: -72.787 bonds (distance) P-C4' energy: -66.023 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -67.703 tors. eta vs tors. theta energy: -113.313 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1329.245516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.245516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.348157 (E_RNA) where: Base-Base interactions energy: -938.243 where: short stacking energy: -368.125 Base-Backbone interact. energy: 2.763 local terms energy: -396.867769 where: bonds (distance) C4'-P energy: -78.717 bonds (distance) P-C4' energy: -73.112 flat angles C4'-P-C4' energy: -81.706 flat angles P-C4'-P energy: -54.920 tors. eta vs tors. theta energy: -108.412 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: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1289.629920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.629920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.184726 (E_RNA) where: Base-Base interactions energy: -916.295 where: short stacking energy: -378.153 Base-Backbone interact. energy: -0.996 local terms energy: -375.893451 where: bonds (distance) C4'-P energy: -63.823 bonds (distance) P-C4' energy: -77.531 flat angles C4'-P-C4' energy: -75.149 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -105.377 Dist. restrs. and SS energy: 3.555 (S_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: 501 Temperature: 1.200000 Total energy: -1143.046095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.046095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.795781 (E_RNA) where: Base-Base interactions energy: -824.802 where: short stacking energy: -320.102 Base-Backbone interact. energy: -1.904 local terms energy: -324.089183 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -71.592 flat angles P-C4'-P energy: -48.821 tors. eta vs tors. theta energy: -85.565 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1144.522306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.522306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.704175 (E_RNA) where: Base-Base interactions energy: -843.801 where: short stacking energy: -341.605 Base-Backbone interact. energy: -0.160 local terms energy: -308.743545 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -77.036 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -92.209 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1099.976236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.976236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.359757 (E_RNA) where: Base-Base interactions energy: -791.686 where: short stacking energy: -313.649 Base-Backbone interact. energy: -3.278 local terms energy: -315.396425 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -67.940 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -79.824 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -953.769222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.769222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.230380 (E_RNA) where: Base-Base interactions energy: -680.046 where: short stacking energy: -268.502 Base-Backbone interact. energy: -1.633 local terms energy: -287.550883 where: bonds (distance) C4'-P energy: -66.501 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -79.472 Dist. restrs. and SS energy: 15.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 61630277 moves confirmed later: 67320281 all moves confirmed: 128950558 percent of confirmed moves: 16.118820 current total energy: -1419.329165 recalc. total energy: -1419.329165 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 50560340 moves confirmed later: 53497326 all moves confirmed: 104057666 percent of confirmed moves: 13.007208 current total energy: -1359.461564 recalc. total energy: -1359.461564 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 53795409 moves confirmed later: 57795857 all moves confirmed: 111591266 percent of confirmed moves: 13.948908 current total energy: -1296.913527 recalc. total energy: -1296.913527 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 55416418 moves confirmed later: 59737750 all moves confirmed: 115154168 percent of confirmed moves: 14.394271 current total energy: -1325.903899 recalc. total energy: -1325.903899 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 62911772 moves confirmed later: 69333616 all moves confirmed: 132245388 percent of confirmed moves: 16.530673 current total energy: -1259.514273 recalc. total energy: -1259.514273 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 62634410 moves confirmed later: 69060823 all moves confirmed: 131695233 percent of confirmed moves: 16.461904 current total energy: -1237.003402 recalc. total energy: -1237.003402 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 60313995 moves confirmed later: 66101867 all moves confirmed: 126415862 percent of confirmed moves: 15.801983 current total energy: -1027.762800 recalc. total energy: -1027.762800 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 58646290 moves confirmed later: 63746706 all moves confirmed: 122392996 percent of confirmed moves: 15.299124 current total energy: -1052.733695 recalc. total energy: -1052.733695 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 62771759 moves confirmed later: 69169049 all moves confirmed: 131940808 percent of confirmed moves: 16.492601 current total energy: -909.735080 recalc. total energy: -909.735080 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 60643728 moves confirmed later: 66214225 all moves confirmed: 126857953 percent of confirmed moves: 15.857244 current total energy: -835.910537 recalc. total energy: -835.910537 out arg RESULTS//1/8uys-94c4bc0d_01 Time of doing 8000000 iterations: 25377.883 seconds