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/vhl_o1-ba49915d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_o1-ba49915d/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((........)))))((((((...(((.(((((...(((((.........)))))))))).)))))))))...._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 40, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 38, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 37, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 36, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 32, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 31, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 30, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 29, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 28, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 27, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/vhl_o1-ba49915d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_o1-ba49915d/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((........)))))((((((...(((.(((((...(((((.........)))))))))).)))))))))...._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 40, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 38, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 37, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 36, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 32, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 31, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 30, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 29, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 28, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 27, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/vhl_o1-ba49915d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_o1-ba49915d/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((........)))))((((((...(((.(((((...(((((.........)))))))))).)))))))))...._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 40, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 38, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 37, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 36, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 32, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 31, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 30, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 29, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 28, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 27, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/vhl_o1-ba49915d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_o1-ba49915d/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((........)))))((((((...(((.(((((...(((((.........)))))))))).)))))))))...._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 40, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 38, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 37, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 36, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 32, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 31, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 30, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 29, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 28, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 27, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/vhl_o1-ba49915d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_o1-ba49915d/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((........)))))((((((...(((.(((((...(((((.........)))))))))).)))))))))...._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 40, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 38, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 37, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 36, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 32, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 31, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 30, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 29, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 28, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 27, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/vhl_o1-ba49915d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_o1-ba49915d/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((........)))))((((((...(((.(((((...(((((.........)))))))))).)))))))))...._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 40, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 38, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 37, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 36, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 32, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 31, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 30, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 29, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 28, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 27, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/vhl_o1-ba49915d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_o1-ba49915d/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((........)))))((((((...(((.(((((...(((((.........)))))))))).)))))))))...._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 40, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 38, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 37, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 36, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 32, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 31, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 30, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 29, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 28, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 27, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/vhl_o1-ba49915d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_o1-ba49915d/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((........)))))((((((...(((.(((((...(((((.........)))))))))).)))))))))...._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 40, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 38, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 37, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 36, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 32, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 31, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 30, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 29, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 28, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 27, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/vhl_o1-ba49915d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_o1-ba49915d/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((........)))))((((((...(((.(((((...(((((.........)))))))))).)))))))))...._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 40, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 38, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 37, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 36, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 32, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 31, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 30, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 29, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 28, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 27, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/vhl_o1-ba49915d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_o1-ba49915d/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAUACCCGCCGGCGAGCAUACUCCCUACUUAAUGUGUUUUAGGAGCGUUUAGGGUGUGUCGUCGUGGU 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((........)))))((((((...(((.(((((...(((((.........)))))))))).)))))))))...._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 52, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 51, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 50, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 49, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 48, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 40, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 38, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 37, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 36, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 32, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 31, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 30, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 29, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 28, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 27, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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: -345.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127578 (E_RNA) where: Base-Base interactions energy: -10.141 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -345.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127578 (E_RNA) where: Base-Base interactions energy: -10.141 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -345.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127578 (E_RNA) where: Base-Base interactions energy: -10.141 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -345.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127578 (E_RNA) where: Base-Base interactions energy: -10.141 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -345.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127578 (E_RNA) where: Base-Base interactions energy: -10.141 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -345.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127578 (E_RNA) where: Base-Base interactions energy: -10.141 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -345.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127578 (E_RNA) where: Base-Base interactions energy: -10.141 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -345.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127578 (E_RNA) where: Base-Base interactions energy: -10.141 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -345.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127578 (E_RNA) where: Base-Base interactions energy: -10.141 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -345.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127578 (E_RNA) where: Base-Base interactions energy: -10.141 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -493.077850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.077850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.077850 (E_RNA) where: Base-Base interactions energy: -234.598 where: short stacking energy: -208.540 Base-Backbone interact. energy: -2.025 local terms energy: -256.454016 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -435.929030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.929030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.929030 (E_RNA) where: Base-Base interactions energy: -199.321 where: short stacking energy: -197.183 Base-Backbone interact. energy: -0.160 local terms energy: -236.448007 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -413.347469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.347469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.347469 (E_RNA) where: Base-Base interactions energy: -184.883 where: short stacking energy: -135.605 Base-Backbone interact. energy: -1.246 local terms energy: -227.218714 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -380.716589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.716589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.716589 (E_RNA) where: Base-Base interactions energy: -157.703 where: short stacking energy: -150.627 Base-Backbone interact. energy: 3.091 local terms energy: -226.104825 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -388.187995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.187995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.387995 (E_RNA) where: Base-Base interactions energy: -168.474 where: short stacking energy: -140.512 Base-Backbone interact. energy: -1.146 local terms energy: -198.768182 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -344.932054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.932054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.932054 (E_RNA) where: Base-Base interactions energy: -85.949 where: short stacking energy: -85.949 Base-Backbone interact. energy: -0.000 local terms energy: -258.982574 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -65.145 flat angles P-C4'-P energy: -54.672 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -351.759110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.759110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.759110 (E_RNA) where: Base-Base interactions energy: -50.965 where: short stacking energy: -50.965 Base-Backbone interact. energy: -0.000 local terms energy: -300.793607 where: bonds (distance) C4'-P energy: -68.827 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -67.154 flat angles P-C4'-P energy: -66.015 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -344.576793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.576793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.576793 (E_RNA) where: Base-Base interactions energy: -10.182 where: short stacking energy: -10.182 Base-Backbone interact. energy: -0.000 local terms energy: -334.395134 where: bonds (distance) C4'-P energy: -83.440 bonds (distance) P-C4' energy: -77.828 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -72.192 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -344.576796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.576796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.576796 (E_RNA) where: Base-Base interactions energy: -10.182 where: short stacking energy: -10.182 Base-Backbone interact. energy: -0.000 local terms energy: -334.395134 where: bonds (distance) C4'-P energy: -83.440 bonds (distance) P-C4' energy: -77.828 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -72.192 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -344.576799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.576799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.576799 (E_RNA) where: Base-Base interactions energy: -10.182 where: short stacking energy: -10.182 Base-Backbone interact. energy: -0.000 local terms energy: -334.395134 where: bonds (distance) C4'-P energy: -83.440 bonds (distance) P-C4' energy: -77.828 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -72.192 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -539.357139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.357139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.357139 (E_RNA) where: Base-Base interactions energy: -286.439 where: short stacking energy: -212.499 Base-Backbone interact. energy: -0.110 local terms energy: -252.808178 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -473.115444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.115444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.515444 (E_RNA) where: Base-Base interactions energy: -196.992 where: short stacking energy: -167.122 Base-Backbone interact. energy: -1.516 local terms energy: -253.007496 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -61.411 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -542.598542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.598542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.598542 (E_RNA) where: Base-Base interactions energy: -288.460 where: short stacking energy: -169.570 Base-Backbone interact. energy: 0.950 local terms energy: -219.087751 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -524.660981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.660981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.060981 (E_RNA) where: Base-Base interactions energy: -262.565 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.302 local terms energy: -222.194375 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -410.419653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.419653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.019653 (E_RNA) where: Base-Base interactions energy: -198.903 where: short stacking energy: -137.366 Base-Backbone interact. energy: -0.747 local terms energy: -196.369344 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -375.097316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.097316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.097316 (E_RNA) where: Base-Base interactions energy: -190.850 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.814 local terms energy: -183.433426 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -364.393504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.393504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.593504 (E_RNA) where: Base-Base interactions energy: -164.753 where: short stacking energy: -111.237 Base-Backbone interact. energy: -0.636 local terms energy: -188.203900 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: -10.800 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -306.396969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.396969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.996969 (E_RNA) where: Base-Base interactions energy: -121.020 where: short stacking energy: -99.979 Base-Backbone interact. energy: -2.062 local terms energy: -177.915408 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -269.740613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.740613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.740613 (E_RNA) where: Base-Base interactions energy: -123.164 where: short stacking energy: -69.130 Base-Backbone interact. energy: -1.212 local terms energy: -145.364661 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: 12.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -447.440353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.440353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.240353 (E_RNA) where: Base-Base interactions energy: -236.943 where: short stacking energy: -105.834 Base-Backbone interact. energy: -1.802 local terms energy: -138.495296 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -566.941175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941175 (E_RNA) where: Base-Base interactions energy: -306.433 where: short stacking energy: -212.938 Base-Backbone interact. energy: -0.354 local terms energy: -260.154370 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -559.447857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.447857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.647857 (E_RNA) where: Base-Base interactions energy: -268.254 where: short stacking energy: -189.452 Base-Backbone interact. energy: -1.751 local terms energy: -269.643310 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -64.585 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -603.268651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.268651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268651 (E_RNA) where: Base-Base interactions energy: -332.307 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.330 local terms energy: -234.632418 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -580.713406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.513406 (E_RNA) where: Base-Base interactions energy: -327.469 where: short stacking energy: -163.459 Base-Backbone interact. energy: -1.102 local terms energy: -199.942403 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -418.843244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.843244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.843244 (E_RNA) where: Base-Base interactions energy: -199.967 where: short stacking energy: -146.370 Base-Backbone interact. energy: -1.003 local terms energy: -217.873213 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -413.517040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.517040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.517040 (E_RNA) where: Base-Base interactions energy: -199.675 where: short stacking energy: -117.587 Base-Backbone interact. energy: 0.227 local terms energy: -187.068622 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -356.356849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.356849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.956849 (E_RNA) where: Base-Base interactions energy: -165.757 where: short stacking energy: -106.675 Base-Backbone interact. energy: 1.039 local terms energy: -177.239539 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -350.247047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.247047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.847047 (E_RNA) where: Base-Base interactions energy: -153.800 where: short stacking energy: -100.783 Base-Backbone interact. energy: -1.297 local terms energy: -171.750365 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -618.555401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.555401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.355401 (E_RNA) where: Base-Base interactions energy: -335.401 where: short stacking energy: -131.439 Base-Backbone interact. energy: -2.851 local terms energy: -165.103560 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -320.794567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.794567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.594567 (E_RNA) where: Base-Base interactions energy: -132.359 where: short stacking energy: -86.155 Base-Backbone interact. energy: 0.857 local terms energy: -155.092776 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -612.607203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.607203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.607203 (E_RNA) where: Base-Base interactions energy: -362.783 where: short stacking energy: -229.679 Base-Backbone interact. energy: 0.378 local terms energy: -250.202150 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -649.333693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.333693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133693 (E_RNA) where: Base-Base interactions energy: -365.600 where: short stacking energy: -182.438 Base-Backbone interact. energy: -0.540 local terms energy: -230.993561 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -607.044890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.044890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644890 (E_RNA) where: Base-Base interactions energy: -351.967 where: short stacking energy: -180.581 Base-Backbone interact. energy: -0.746 local terms energy: -221.932249 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -614.418811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.418811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.618811 (E_RNA) where: Base-Base interactions energy: -334.571 where: short stacking energy: -193.965 Base-Backbone interact. energy: -0.839 local terms energy: -223.208709 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: -55.800 (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: 5 Temperature: 1.100000 Total energy: -422.506999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.506999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.506999 (E_RNA) where: Base-Base interactions energy: -216.745 where: short stacking energy: -131.790 Base-Backbone interact. energy: 0.707 local terms energy: -206.469070 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -494.740698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.740698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.940698 (E_RNA) where: Base-Base interactions energy: -257.000 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.994 local terms energy: -180.946530 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: -55.800 (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: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -467.214172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.214172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.014172 (E_RNA) where: Base-Base interactions energy: -247.322 where: short stacking energy: -121.767 Base-Backbone interact. energy: -1.765 local terms energy: -165.927288 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -687.201108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.201108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.201108 (E_RNA) where: Base-Base interactions energy: -371.063 where: short stacking energy: -156.726 Base-Backbone interact. energy: 4.513 local terms energy: -203.650909 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -348.541883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.541883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.141883 (E_RNA) where: Base-Base interactions energy: -135.876 where: short stacking energy: -60.851 Base-Backbone interact. energy: 1.101 local terms energy: -181.367465 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: 4.856 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -312.727792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.727792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.327792 (E_RNA) where: Base-Base interactions energy: -123.648 where: short stacking energy: -72.560 Base-Backbone interact. energy: -0.563 local terms energy: -156.116490 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: 2.809 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -740.914798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.914798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.314798 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -205.098 Base-Backbone interact. energy: -1.341 local terms energy: -257.002252 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -568.124827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124827 (E_RNA) where: Base-Base interactions energy: -326.064 where: short stacking energy: -209.967 Base-Backbone interact. energy: 0.026 local terms energy: -242.086570 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -684.740377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.740377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.540377 (E_RNA) where: Base-Base interactions energy: -356.810 where: short stacking energy: -194.418 Base-Backbone interact. energy: 0.345 local terms energy: -267.074691 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -45.792 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -613.100457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.100457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900457 (E_RNA) where: Base-Base interactions energy: -339.552 where: short stacking energy: -181.304 Base-Backbone interact. energy: -2.116 local terms energy: -237.232208 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -586.366066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.366066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.566066 (E_RNA) where: Base-Base interactions energy: -320.048 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.923 local terms energy: -209.595059 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -486.585531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.585531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.785531 (E_RNA) where: Base-Base interactions energy: -275.485 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.862 local terms energy: -208.438370 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -23.116 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -829.459256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.459256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.259256 (E_RNA) where: Base-Base interactions energy: -452.531 where: short stacking energy: -191.660 Base-Backbone interact. energy: -1.377 local terms energy: -224.350659 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -663.216329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.216329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.616329 (E_RNA) where: Base-Base interactions energy: -380.364 where: short stacking energy: -137.178 Base-Backbone interact. energy: 0.403 local terms energy: -153.655750 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -523.635017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.635017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.035017 (E_RNA) where: Base-Base interactions energy: -276.463 where: short stacking energy: -135.278 Base-Backbone interact. energy: -2.223 local terms energy: -187.349430 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -358.126933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.126933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.526933 (E_RNA) where: Base-Base interactions energy: -155.018 where: short stacking energy: -84.937 Base-Backbone interact. energy: -2.713 local terms energy: -160.796324 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: -39.600 (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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -769.283335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.283335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.083335 (E_RNA) where: Base-Base interactions energy: -474.796 where: short stacking energy: -216.915 Base-Backbone interact. energy: 0.528 local terms energy: -260.814889 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -705.414376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.414376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.614376 (E_RNA) where: Base-Base interactions energy: -390.246 where: short stacking energy: -214.669 Base-Backbone interact. energy: -2.051 local terms energy: -257.317322 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -592.822926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.822926 (E_RNA) where: Base-Base interactions energy: -362.814 where: short stacking energy: -185.556 Base-Backbone interact. energy: -3.235 local terms energy: -226.773609 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -642.113720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.113720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.913720 (E_RNA) where: Base-Base interactions energy: -361.723 where: short stacking energy: -150.090 Base-Backbone interact. energy: -1.867 local terms energy: -226.324208 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -658.155844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.155844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.755844 (E_RNA) where: Base-Base interactions energy: -355.369 where: short stacking energy: -164.687 Base-Backbone interact. energy: -1.066 local terms energy: -224.321076 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -917.418791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.418791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.818791 (E_RNA) where: Base-Base interactions energy: -544.637 where: short stacking energy: -233.848 Base-Backbone interact. energy: -1.984 local terms energy: -214.198463 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -53.345 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -472.412817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.412817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.612817 (E_RNA) where: Base-Base interactions energy: -263.183 where: short stacking energy: -127.898 Base-Backbone interact. energy: -1.260 local terms energy: -197.169302 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: -10.800 (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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -739.922160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.922160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.122160 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -176.586 Base-Backbone interact. energy: -0.383 local terms energy: -169.225155 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -515.099238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.099238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.299238 (E_RNA) where: Base-Base interactions energy: -257.011 where: short stacking energy: -111.065 Base-Backbone interact. energy: 1.027 local terms energy: -194.314441 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -440.274330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.274330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.074330 (E_RNA) where: Base-Base interactions energy: -215.772 where: short stacking energy: -119.295 Base-Backbone interact. energy: -2.260 local terms energy: -161.042501 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: -61.200 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -795.107617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.107617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.307617 (E_RNA) where: Base-Base interactions energy: -503.662 where: short stacking energy: -233.537 Base-Backbone interact. energy: -0.325 local terms energy: -253.320252 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -55.804 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -715.188210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.188210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.588210 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -184.441 Base-Backbone interact. energy: 0.432 local terms energy: -251.660629 where: bonds (distance) C4'-P energy: -61.628 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -685.993605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.993605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.793605 (E_RNA) where: Base-Base interactions energy: -391.190 where: short stacking energy: -203.401 Base-Backbone interact. energy: -0.861 local terms energy: -241.742844 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -561.292267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.292267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.292267 (E_RNA) where: Base-Base interactions energy: -330.327 where: short stacking energy: -179.692 Base-Backbone interact. energy: 0.451 local terms energy: -222.416100 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -975.339558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.339558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.339558 (E_RNA) where: Base-Base interactions energy: -565.292 where: short stacking energy: -239.344 Base-Backbone interact. energy: -1.328 local terms energy: -255.719519 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -663.842236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.842236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442236 (E_RNA) where: Base-Base interactions energy: -356.329 where: short stacking energy: -178.795 Base-Backbone interact. energy: -1.120 local terms energy: -219.993425 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -790.719606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.719606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.919606 (E_RNA) where: Base-Base interactions energy: -448.913 where: short stacking energy: -198.498 Base-Backbone interact. energy: 0.180 local terms energy: -205.186832 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -435.474277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.474277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.474277 (E_RNA) where: Base-Base interactions energy: -236.564 where: short stacking energy: -106.599 Base-Backbone interact. energy: 1.181 local terms energy: -164.091448 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -538.542631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.542631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.342631 (E_RNA) where: Base-Base interactions energy: -300.645 where: short stacking energy: -144.042 Base-Backbone interact. energy: -2.057 local terms energy: -165.641116 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: -70.200 (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: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -508.224230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.224230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.224230 (E_RNA) where: Base-Base interactions energy: -253.660 where: short stacking energy: -113.175 Base-Backbone interact. energy: 4.485 local terms energy: -178.048505 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -796.920779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.920779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.920779 (E_RNA) where: Base-Base interactions energy: -488.828 where: short stacking energy: -214.992 Base-Backbone interact. energy: -1.045 local terms energy: -262.048390 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -759.158865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.158865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.958865 (E_RNA) where: Base-Base interactions energy: -457.800 where: short stacking energy: -208.521 Base-Backbone interact. energy: -1.429 local terms energy: -238.730110 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -724.338727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.338727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.138727 (E_RNA) where: Base-Base interactions energy: -424.086 where: short stacking energy: -211.075 Base-Backbone interact. energy: -0.378 local terms energy: -247.674238 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -979.853177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.853177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.853177 (E_RNA) where: Base-Base interactions energy: -578.757 where: short stacking energy: -246.157 Base-Backbone interact. energy: -0.470 local terms energy: -238.626059 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -539.302114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.702114 (E_RNA) where: Base-Base interactions energy: -308.173 where: short stacking energy: -161.540 Base-Backbone interact. energy: 0.376 local terms energy: -209.905714 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -842.483988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.483988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.483988 (E_RNA) where: Base-Base interactions energy: -488.039 where: short stacking energy: -182.564 Base-Backbone interact. energy: -0.339 local terms energy: -210.106093 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -593.407561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.407561 (E_RNA) where: Base-Base interactions energy: -291.015 where: short stacking energy: -130.468 Base-Backbone interact. energy: -1.145 local terms energy: -211.247374 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -588.128049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.928049 (E_RNA) where: Base-Base interactions energy: -329.675 where: short stacking energy: -135.662 Base-Backbone interact. energy: -0.110 local terms energy: -188.143700 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -481.369439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.369439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.969439 (E_RNA) where: Base-Base interactions energy: -254.816 where: short stacking energy: -124.481 Base-Backbone interact. energy: -1.260 local terms energy: -174.893754 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -492.780276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.780276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.180276 (E_RNA) where: Base-Base interactions energy: -233.130 where: short stacking energy: -104.751 Base-Backbone interact. energy: 0.702 local terms energy: -175.752808 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -799.273727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.273727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.273727 (E_RNA) where: Base-Base interactions energy: -495.200 where: short stacking energy: -218.283 Base-Backbone interact. energy: -1.968 local terms energy: -257.105646 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -727.650780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.650780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.850780 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -195.571 Base-Backbone interact. energy: -1.306 local terms energy: -251.431143 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1004.340025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.340025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.540025 (E_RNA) where: Base-Base interactions energy: -596.630 where: short stacking energy: -244.934 Base-Backbone interact. energy: 1.919 local terms energy: -245.829633 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -712.320425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.320425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.720425 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -189.409 Base-Backbone interact. energy: 1.489 local terms energy: -221.656070 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -868.608931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.608931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.408931 (E_RNA) where: Base-Base interactions energy: -509.563 where: short stacking energy: -207.366 Base-Backbone interact. energy: -1.981 local terms energy: -214.865758 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -486.113913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.113913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.713913 (E_RNA) where: Base-Base interactions energy: -265.876 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.596 local terms energy: -205.242041 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -657.048074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.048074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.848074 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -178.121 Base-Backbone interact. energy: -1.470 local terms energy: -201.985954 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -657.369451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.369451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569451 (E_RNA) where: Base-Base interactions energy: -338.289 where: short stacking energy: -155.224 Base-Backbone interact. energy: 0.591 local terms energy: -209.871645 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -506.034421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.034421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.834421 (E_RNA) where: Base-Base interactions energy: -256.049 where: short stacking energy: -134.717 Base-Backbone interact. energy: -1.229 local terms energy: -178.556405 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: -70.200 (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: 10 Temperature: 1.350000 Total energy: -445.665518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.665518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.865518 (E_RNA) where: Base-Base interactions energy: -227.302 where: short stacking energy: -106.505 Base-Backbone interact. energy: 2.928 local terms energy: -156.491205 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -818.051811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.051811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.851811 (E_RNA) where: Base-Base interactions energy: -494.946 where: short stacking energy: -194.211 Base-Backbone interact. energy: -0.729 local terms energy: -270.177374 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -63.877 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1048.984804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.984804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.584804 (E_RNA) where: Base-Base interactions energy: -624.762 where: short stacking energy: -263.975 Base-Backbone interact. energy: 0.823 local terms energy: -257.645715 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -70.009 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -696.469696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.469696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.069696 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -195.977 Base-Backbone interact. energy: -1.132 local terms energy: -218.182916 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -890.693547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.693547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.493547 (E_RNA) where: Base-Base interactions energy: -528.594 where: short stacking energy: -226.394 Base-Backbone interact. energy: -0.821 local terms energy: -219.077996 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -697.073488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.073488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.673488 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -200.613 Base-Backbone interact. energy: -1.322 local terms energy: -237.594343 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -634.879067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.879067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.879067 (E_RNA) where: Base-Base interactions energy: -336.221 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.710 local terms energy: -225.948016 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -519.297224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.297224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.697224 (E_RNA) where: Base-Base interactions energy: -302.181 where: short stacking energy: -150.165 Base-Backbone interact. energy: 0.371 local terms energy: -186.887247 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -680.006189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.006189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.406189 (E_RNA) where: Base-Base interactions energy: -343.938 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.013 local terms energy: -206.455660 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -574.651589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.651589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.451589 (E_RNA) where: Base-Base interactions energy: -294.810 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.633 local terms energy: -182.008634 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -499.390069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.390069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.790069 (E_RNA) where: Base-Base interactions energy: -243.698 where: short stacking energy: -109.158 Base-Backbone interact. energy: -0.870 local terms energy: -188.221715 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1120.273487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.273487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.473487 (E_RNA) where: Base-Base interactions energy: -660.796 where: short stacking energy: -285.900 Base-Backbone interact. energy: -0.127 local terms energy: -286.550326 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -69.918 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -784.429705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.429705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.429705 (E_RNA) where: Base-Base interactions energy: -477.815 where: short stacking energy: -211.635 Base-Backbone interact. energy: -3.167 local terms energy: -258.447047 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -900.130366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.130366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.130366 (E_RNA) where: Base-Base interactions energy: -518.501 where: short stacking energy: -224.407 Base-Backbone interact. energy: 1.797 local terms energy: -239.426240 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -678.242642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.242642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.642642 (E_RNA) where: Base-Base interactions energy: -396.355 where: short stacking energy: -179.200 Base-Backbone interact. energy: -1.754 local terms energy: -213.533733 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -634.211437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.211437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.811437 (E_RNA) where: Base-Base interactions energy: -338.476 where: short stacking energy: -164.074 Base-Backbone interact. energy: 0.767 local terms energy: -228.102179 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -645.441445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.441445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641445 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.860 local terms energy: -220.023183 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -746.658789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.658789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.058789 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.766 local terms energy: -224.785634 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -490.064201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.064201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.064201 (E_RNA) where: Base-Base interactions energy: -301.071 where: short stacking energy: -132.949 Base-Backbone interact. energy: -1.212 local terms energy: -151.781105 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -605.957745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.957745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.157745 (E_RNA) where: Base-Base interactions energy: -315.589 where: short stacking energy: -137.471 Base-Backbone interact. energy: -1.124 local terms energy: -188.444577 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -483.353934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.353934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.153934 (E_RNA) where: Base-Base interactions energy: -252.006 where: short stacking energy: -133.443 Base-Backbone interact. energy: 0.937 local terms energy: -162.084949 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: -70.200 (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: 13 Temperature: 0.900000 Total energy: -1116.583258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.583258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.383258 (E_RNA) where: Base-Base interactions energy: -663.419 where: short stacking energy: -264.886 Base-Backbone interact. energy: -0.485 local terms energy: -283.479691 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -74.435 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -935.404220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.404220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.404220 (E_RNA) where: Base-Base interactions energy: -540.008 where: short stacking energy: -227.626 Base-Backbone interact. energy: -0.967 local terms energy: -250.429482 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -748.877127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.877127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.477127 (E_RNA) where: Base-Base interactions energy: -472.677 where: short stacking energy: -206.979 Base-Backbone interact. energy: 0.188 local terms energy: -225.987574 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -670.810628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.810628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810628 (E_RNA) where: Base-Base interactions energy: -372.353 where: short stacking energy: -194.184 Base-Backbone interact. energy: -1.748 local terms energy: -224.709632 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -654.373537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.373537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.973537 (E_RNA) where: Base-Base interactions energy: -365.504 where: short stacking energy: -178.219 Base-Backbone interact. energy: -2.197 local terms energy: -227.272811 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -756.765063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.765063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.365063 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -190.350 Base-Backbone interact. energy: -1.070 local terms energy: -236.922668 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -667.856152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.856152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.456152 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -183.538 Base-Backbone interact. energy: -1.933 local terms energy: -194.252151 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -660.940577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.940577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.940577 (E_RNA) where: Base-Base interactions energy: -358.399 where: short stacking energy: -154.247 Base-Backbone interact. energy: 0.153 local terms energy: -194.694388 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -488.010036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.010036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.410036 (E_RNA) where: Base-Base interactions energy: -245.917 where: short stacking energy: -107.342 Base-Backbone interact. energy: -1.987 local terms energy: -200.505695 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -526.689223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.689223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.889223 (E_RNA) where: Base-Base interactions energy: -270.722 where: short stacking energy: -139.916 Base-Backbone interact. energy: -0.103 local terms energy: -191.064028 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1137.391264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.391264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.391264 (E_RNA) where: Base-Base interactions energy: -665.038 where: short stacking energy: -285.239 Base-Backbone interact. energy: -1.572 local terms energy: -299.781518 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -77.923 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -931.091328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.091328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.291328 (E_RNA) where: Base-Base interactions energy: -540.392 where: short stacking energy: -210.766 Base-Backbone interact. energy: -3.353 local terms energy: -241.547286 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -758.886654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.886654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.686654 (E_RNA) where: Base-Base interactions energy: -467.980 where: short stacking energy: -200.694 Base-Backbone interact. energy: -1.327 local terms energy: -237.379031 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -701.424876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.424876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.424876 (E_RNA) where: Base-Base interactions energy: -390.471 where: short stacking energy: -175.861 Base-Backbone interact. energy: -0.542 local terms energy: -238.411870 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -795.690427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.690427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.690427 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -205.445 Base-Backbone interact. energy: -0.738 local terms energy: -251.880562 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -611.517821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.517821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.517821 (E_RNA) where: Base-Base interactions energy: -358.484 where: short stacking energy: -156.817 Base-Backbone interact. energy: 1.009 local terms energy: -182.042896 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -716.061634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.061634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.861634 (E_RNA) where: Base-Base interactions energy: -387.772 where: short stacking energy: -176.007 Base-Backbone interact. energy: 0.511 local terms energy: -222.600062 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -647.883746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.883746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283746 (E_RNA) where: Base-Base interactions energy: -357.372 where: short stacking energy: -152.227 Base-Backbone interact. energy: -1.359 local terms energy: -213.552483 where: bonds (distance) C4'-P energy: -59.128 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -525.853785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.853785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.653785 (E_RNA) where: Base-Base interactions energy: -284.351 where: short stacking energy: -136.348 Base-Backbone interact. energy: -1.686 local terms energy: -169.617562 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: -70.200 (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: 14 Temperature: 1.350000 Total energy: -472.385762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.385762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.785762 (E_RNA) where: Base-Base interactions energy: -273.156 where: short stacking energy: -133.172 Base-Backbone interact. energy: -1.617 local terms energy: -167.012430 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1118.081776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.081776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.081776 (E_RNA) where: Base-Base interactions energy: -665.346 where: short stacking energy: -278.153 Base-Backbone interact. energy: -0.620 local terms energy: -281.115327 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -77.487 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -948.422498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.422498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.022498 (E_RNA) where: Base-Base interactions energy: -545.848 where: short stacking energy: -238.386 Base-Backbone interact. energy: -1.191 local terms energy: -251.983684 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -779.876466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.876466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.676466 (E_RNA) where: Base-Base interactions energy: -477.867 where: short stacking energy: -209.610 Base-Backbone interact. energy: -2.090 local terms energy: -247.719554 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -830.975055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.975055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.975055 (E_RNA) where: Base-Base interactions energy: -478.806 where: short stacking energy: -231.870 Base-Backbone interact. energy: 2.366 local terms energy: -237.534904 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -685.585684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.585684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.385684 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -186.555 Base-Backbone interact. energy: 0.077 local terms energy: -217.719117 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -732.008965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.008965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.608965 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -170.042 Base-Backbone interact. energy: -1.065 local terms energy: -221.305648 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -610.119136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.119136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.519136 (E_RNA) where: Base-Base interactions energy: -333.805 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.907 local terms energy: -190.806987 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -620.833880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.833880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.033880 (E_RNA) where: Base-Base interactions energy: -350.156 where: short stacking energy: -140.423 Base-Backbone interact. energy: -2.053 local terms energy: -185.825338 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -555.190591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.990591 (E_RNA) where: Base-Base interactions energy: -284.340 where: short stacking energy: -119.499 Base-Backbone interact. energy: -1.570 local terms energy: -190.081356 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: -79.200 (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: 15 Temperature: 1.350000 Total energy: -441.115540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.115540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.915540 (E_RNA) where: Base-Base interactions energy: -246.425 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.848 local terms energy: -150.643172 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: -43.200 (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: 16 Temperature: 0.900000 Total energy: -1117.763505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.763505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.963505 (E_RNA) where: Base-Base interactions energy: -659.061 where: short stacking energy: -266.991 Base-Backbone interact. energy: -0.205 local terms energy: -285.697111 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -72.427 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -982.121247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.121247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.521247 (E_RNA) where: Base-Base interactions energy: -560.081 where: short stacking energy: -251.232 Base-Backbone interact. energy: 3.986 local terms energy: -278.426053 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -859.046970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.046970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.646970 (E_RNA) where: Base-Base interactions energy: -469.607 where: short stacking energy: -214.082 Base-Backbone interact. energy: 1.287 local terms energy: -268.327253 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -58.236 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -736.450400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.450400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.850400 (E_RNA) where: Base-Base interactions energy: -457.638 where: short stacking energy: -220.340 Base-Backbone interact. energy: 4.517 local terms energy: -234.729974 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -813.998939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.998939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.798939 (E_RNA) where: Base-Base interactions energy: -477.909 where: short stacking energy: -215.424 Base-Backbone interact. energy: 3.391 local terms energy: -224.281048 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -659.670473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.670473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270473 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -183.366 Base-Backbone interact. energy: 1.328 local terms energy: -212.039896 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -706.038863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.038863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.638863 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -167.561 Base-Backbone interact. energy: -1.264 local terms energy: -187.628171 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -584.042368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.042368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.642368 (E_RNA) where: Base-Base interactions energy: -317.141 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.891 local terms energy: -170.610778 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -548.535549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.135549 (E_RNA) where: Base-Base interactions energy: -310.801 where: short stacking energy: -119.446 Base-Backbone interact. energy: -2.133 local terms energy: -140.201205 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -406.760366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.760366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.160366 (E_RNA) where: Base-Base interactions energy: -216.653 where: short stacking energy: -105.608 Base-Backbone interact. energy: -1.145 local terms energy: -149.362234 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: -39.600 (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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1128.285346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.285346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.485346 (E_RNA) where: Base-Base interactions energy: -645.816 where: short stacking energy: -270.885 Base-Backbone interact. energy: -0.888 local terms energy: -308.781167 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -75.984 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -985.428989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.428989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.828989 (E_RNA) where: Base-Base interactions energy: -583.513 where: short stacking energy: -248.278 Base-Backbone interact. energy: -1.254 local terms energy: -253.061439 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -863.707504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.707504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.707504 (E_RNA) where: Base-Base interactions energy: -467.504 where: short stacking energy: -231.109 Base-Backbone interact. energy: 1.047 local terms energy: -271.251376 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -62.671 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -840.409475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.409475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.809475 (E_RNA) where: Base-Base interactions energy: -483.797 where: short stacking energy: -222.560 Base-Backbone interact. energy: -0.546 local terms energy: -244.466946 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -753.610915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.610915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.210915 (E_RNA) where: Base-Base interactions energy: -451.149 where: short stacking energy: -182.273 Base-Backbone interact. energy: 0.550 local terms energy: -243.611473 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -790.143381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.143381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.743381 (E_RNA) where: Base-Base interactions energy: -477.077 where: short stacking energy: -191.268 Base-Backbone interact. energy: -0.375 local terms energy: -217.291264 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -720.531925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.531925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.331925 (E_RNA) where: Base-Base interactions energy: -425.649 where: short stacking energy: -203.026 Base-Backbone interact. energy: -1.445 local terms energy: -223.238167 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -585.904472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.504472 (E_RNA) where: Base-Base interactions energy: -299.361 where: short stacking energy: -107.669 Base-Backbone interact. energy: -2.499 local terms energy: -179.644312 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -651.438057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.438057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.838057 (E_RNA) where: Base-Base interactions energy: -356.827 where: short stacking energy: -138.849 Base-Backbone interact. energy: -1.243 local terms energy: -190.768275 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -366.923769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.923769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.923769 (E_RNA) where: Base-Base interactions energy: -159.016 where: short stacking energy: -80.918 Base-Backbone interact. energy: -0.857 local terms energy: -171.050238 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1124.407100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.407100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.407100 (E_RNA) where: Base-Base interactions energy: -668.932 where: short stacking energy: -287.515 Base-Backbone interact. energy: -1.407 local terms energy: -283.068859 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -46.883 tors. eta vs tors. theta energy: -78.697 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1012.741037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.741037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.341037 (E_RNA) where: Base-Base interactions energy: -603.141 where: short stacking energy: -238.736 Base-Backbone interact. energy: -2.962 local terms energy: -248.238391 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -903.552262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.552262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.152262 (E_RNA) where: Base-Base interactions energy: -530.084 where: short stacking energy: -223.149 Base-Backbone interact. energy: -0.917 local terms energy: -241.150950 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -863.417647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.417647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.417647 (E_RNA) where: Base-Base interactions energy: -495.005 where: short stacking energy: -213.805 Base-Backbone interact. energy: 1.670 local terms energy: -253.082824 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -842.970959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.970959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.970959 (E_RNA) where: Base-Base interactions energy: -513.189 where: short stacking energy: -214.016 Base-Backbone interact. energy: -1.472 local terms energy: -229.310280 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -764.838879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.838879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.438879 (E_RNA) where: Base-Base interactions energy: -483.565 where: short stacking energy: -187.763 Base-Backbone interact. energy: 0.167 local terms energy: -213.041096 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -656.343792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.343792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.143792 (E_RNA) where: Base-Base interactions energy: -376.866 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.266 local terms energy: -209.011904 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -633.112140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.112140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.312140 (E_RNA) where: Base-Base interactions energy: -338.318 where: short stacking energy: -142.830 Base-Backbone interact. energy: -1.302 local terms energy: -192.691442 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -654.341689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.341689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.141689 (E_RNA) where: Base-Base interactions energy: -358.407 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.194 local terms energy: -171.540154 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: -124.200 (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: 18 Temperature: 1.350000 Total energy: -462.252890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.252890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.452890 (E_RNA) where: Base-Base interactions energy: -241.589 where: short stacking energy: -110.385 Base-Backbone interact. energy: 2.443 local terms energy: -158.307015 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1129.974984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.974984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.974984 (E_RNA) where: Base-Base interactions energy: -668.608 where: short stacking energy: -280.351 Base-Backbone interact. energy: -0.602 local terms energy: -289.765124 where: bonds (distance) C4'-P energy: -66.302 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1049.749342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.749342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.149342 (E_RNA) where: Base-Base interactions energy: -607.798 where: short stacking energy: -249.763 Base-Backbone interact. energy: -2.524 local terms energy: -273.826656 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -891.184191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.184191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.384191 (E_RNA) where: Base-Base interactions energy: -516.666 where: short stacking energy: -215.287 Base-Backbone interact. energy: -0.255 local terms energy: -246.463330 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -892.787306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.787306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.587306 (E_RNA) where: Base-Base interactions energy: -537.160 where: short stacking energy: -227.494 Base-Backbone interact. energy: -2.088 local terms energy: -247.339346 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -817.900378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.900378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.500378 (E_RNA) where: Base-Base interactions energy: -464.293 where: short stacking energy: -206.861 Base-Backbone interact. energy: -0.909 local terms energy: -230.298335 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -685.379686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.379686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.979686 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -180.859 Base-Backbone interact. energy: -0.834 local terms energy: -220.376775 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -665.862192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.862192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262192 (E_RNA) where: Base-Base interactions energy: -381.730 where: short stacking energy: -194.266 Base-Backbone interact. energy: -0.705 local terms energy: -216.827715 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -728.929717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.929717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.529717 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -174.948 Base-Backbone interact. energy: -1.283 local terms energy: -202.698058 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -641.395176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.395176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.395176 (E_RNA) where: Base-Base interactions energy: -322.914 where: short stacking energy: -138.697 Base-Backbone interact. energy: -0.340 local terms energy: -219.141699 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -496.659323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.659323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.259323 (E_RNA) where: Base-Base interactions energy: -277.561 where: short stacking energy: -115.488 Base-Backbone interact. energy: 0.722 local terms energy: -151.420884 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1125.435483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.435483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.435483 (E_RNA) where: Base-Base interactions energy: -669.694 where: short stacking energy: -278.764 Base-Backbone interact. energy: -0.521 local terms energy: -284.219831 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -72.185 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1058.978344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.978344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.578344 (E_RNA) where: Base-Base interactions energy: -628.408 where: short stacking energy: -259.229 Base-Backbone interact. energy: -2.676 local terms energy: -260.494399 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -906.139968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.139968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.939968 (E_RNA) where: Base-Base interactions energy: -549.039 where: short stacking energy: -223.898 Base-Backbone interact. energy: 0.711 local terms energy: -251.611269 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -864.204204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.204204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.004204 (E_RNA) where: Base-Base interactions energy: -484.086 where: short stacking energy: -195.591 Base-Backbone interact. energy: 0.658 local terms energy: -247.575523 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -61.218 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -850.354146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.354146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.954146 (E_RNA) where: Base-Base interactions energy: -495.185 where: short stacking energy: -218.221 Base-Backbone interact. energy: 0.138 local terms energy: -232.907647 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -692.075729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.075729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.875729 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -202.572 Base-Backbone interact. energy: -1.439 local terms energy: -230.466947 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -795.649007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.649007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.249007 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -166.851 Base-Backbone interact. energy: -1.432 local terms energy: -223.967010 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -631.138554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.138554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.938554 (E_RNA) where: Base-Base interactions energy: -342.029 where: short stacking energy: -157.978 Base-Backbone interact. energy: -2.595 local terms energy: -198.314549 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -616.277298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.277298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.077298 (E_RNA) where: Base-Base interactions energy: -324.626 where: short stacking energy: -138.156 Base-Backbone interact. energy: -1.859 local terms energy: -201.592346 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: -88.200 (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: 20 Temperature: 1.350000 Total energy: -521.043640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.043640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.643640 (E_RNA) where: Base-Base interactions energy: -302.366 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.859 local terms energy: -149.418645 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1141.591123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.591123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.791123 (E_RNA) where: Base-Base interactions energy: -681.142 where: short stacking energy: -287.189 Base-Backbone interact. energy: -1.257 local terms energy: -286.392258 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1065.496514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.496514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.696514 (E_RNA) where: Base-Base interactions energy: -612.726 where: short stacking energy: -254.881 Base-Backbone interact. energy: -2.705 local terms energy: -277.266230 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -68.482 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -917.523805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.523805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.523805 (E_RNA) where: Base-Base interactions energy: -576.288 where: short stacking energy: -219.776 Base-Backbone interact. energy: 1.356 local terms energy: -234.592222 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -872.267085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.267085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.667085 (E_RNA) where: Base-Base interactions energy: -499.328 where: short stacking energy: -221.310 Base-Backbone interact. energy: -1.090 local terms energy: -251.248879 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -59.421 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -813.173455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.173455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.773455 (E_RNA) where: Base-Base interactions energy: -461.952 where: short stacking energy: -189.235 Base-Backbone interact. energy: -0.703 local terms energy: -228.119030 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -834.902288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.902288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.102288 (E_RNA) where: Base-Base interactions energy: -456.077 where: short stacking energy: -201.787 Base-Backbone interact. energy: 2.540 local terms energy: -235.566144 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -59.522 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -658.931415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.931415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.931415 (E_RNA) where: Base-Base interactions energy: -364.307 where: short stacking energy: -153.973 Base-Backbone interact. energy: 0.250 local terms energy: -222.873873 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -611.005065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.005065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605065 (E_RNA) where: Base-Base interactions energy: -323.239 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.263 local terms energy: -210.102492 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -629.857917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.857917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.057917 (E_RNA) where: Base-Base interactions energy: -339.894 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.784 local terms energy: -197.379948 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -496.417760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.417760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.417760 (E_RNA) where: Base-Base interactions energy: -253.653 where: short stacking energy: -107.006 Base-Backbone interact. energy: 0.329 local terms energy: -171.093406 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1145.071606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.071606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.071606 (E_RNA) where: Base-Base interactions energy: -675.821 where: short stacking energy: -279.279 Base-Backbone interact. energy: -1.109 local terms energy: -297.141962 where: bonds (distance) C4'-P energy: -59.310 bonds (distance) P-C4' energy: -60.415 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -77.282 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1081.860176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.860176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.660176 (E_RNA) where: Base-Base interactions energy: -633.403 where: short stacking energy: -271.571 Base-Backbone interact. energy: 1.455 local terms energy: -280.712527 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -911.503824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.503824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.503824 (E_RNA) where: Base-Base interactions energy: -548.292 where: short stacking energy: -216.071 Base-Backbone interact. energy: -1.611 local terms energy: -244.600710 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -871.974387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.974387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.574387 (E_RNA) where: Base-Base interactions energy: -498.231 where: short stacking energy: -233.162 Base-Backbone interact. energy: 0.441 local terms energy: -251.784398 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -865.837136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.837136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.837136 (E_RNA) where: Base-Base interactions energy: -476.424 where: short stacking energy: -195.456 Base-Backbone interact. energy: -0.786 local terms energy: -235.627599 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -750.516924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.516924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.916924 (E_RNA) where: Base-Base interactions energy: -398.831 where: short stacking energy: -159.790 Base-Backbone interact. energy: -1.170 local terms energy: -220.915328 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -677.887730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.887730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.487730 (E_RNA) where: Base-Base interactions energy: -371.693 where: short stacking energy: -162.124 Base-Backbone interact. energy: 0.132 local terms energy: -237.927204 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -658.009648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.009648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009648 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.718 local terms energy: -195.949974 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -716.116359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.116359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.116359 (E_RNA) where: Base-Base interactions energy: -399.272 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.360 local terms energy: -199.484168 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -484.346333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.346333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.546333 (E_RNA) where: Base-Base interactions energy: -257.544 where: short stacking energy: -115.491 Base-Backbone interact. energy: -1.168 local terms energy: -160.834923 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1140.330095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.330095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.930095 (E_RNA) where: Base-Base interactions energy: -686.403 where: short stacking energy: -298.224 Base-Backbone interact. energy: -0.453 local terms energy: -286.073304 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -79.237 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1070.507920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.507920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.107920 (E_RNA) where: Base-Base interactions energy: -612.152 where: short stacking energy: -260.248 Base-Backbone interact. energy: -2.106 local terms energy: -288.849889 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -72.792 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -938.033086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.033086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.033086 (E_RNA) where: Base-Base interactions energy: -557.838 where: short stacking energy: -226.855 Base-Backbone interact. energy: -1.067 local terms energy: -262.127296 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -916.065203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.065203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.265203 (E_RNA) where: Base-Base interactions energy: -526.967 where: short stacking energy: -221.971 Base-Backbone interact. energy: -2.128 local terms energy: -241.170382 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -885.460394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.460394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.460394 (E_RNA) where: Base-Base interactions energy: -506.629 where: short stacking energy: -232.876 Base-Backbone interact. energy: -1.024 local terms energy: -260.807520 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -783.658648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.658648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.658648 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -171.491 Base-Backbone interact. energy: -2.978 local terms energy: -211.222286 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -688.918543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.918543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.518543 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.537 local terms energy: -215.329459 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -744.132919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.132919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.332919 (E_RNA) where: Base-Base interactions energy: -403.152 where: short stacking energy: -174.903 Base-Backbone interact. energy: -1.033 local terms energy: -212.148356 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -613.467814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.467814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.467814 (E_RNA) where: Base-Base interactions energy: -353.611 where: short stacking energy: -151.084 Base-Backbone interact. energy: -2.090 local terms energy: -176.766687 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -507.701463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.701463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.501463 (E_RNA) where: Base-Base interactions energy: -271.365 where: short stacking energy: -133.196 Base-Backbone interact. energy: 2.702 local terms energy: -177.838611 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: -61.200 (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: 24 Temperature: 0.900000 Total energy: -1131.001052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.001052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.201052 (E_RNA) where: Base-Base interactions energy: -671.460 where: short stacking energy: -289.054 Base-Backbone interact. energy: -0.597 local terms energy: -286.144065 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -77.273 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1087.741084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.741084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.741084 (E_RNA) where: Base-Base interactions energy: -640.141 where: short stacking energy: -260.602 Base-Backbone interact. energy: -1.379 local terms energy: -275.220974 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -63.485 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -979.821033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.821033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.221033 (E_RNA) where: Base-Base interactions energy: -558.223 where: short stacking energy: -242.253 Base-Backbone interact. energy: 1.636 local terms energy: -266.634361 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -65.869 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -926.701165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.701165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.301165 (E_RNA) where: Base-Base interactions energy: -562.991 where: short stacking energy: -205.280 Base-Backbone interact. energy: -1.546 local terms energy: -239.764263 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -813.166984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.166984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.766984 (E_RNA) where: Base-Base interactions energy: -462.852 where: short stacking energy: -193.987 Base-Backbone interact. energy: 0.300 local terms energy: -219.214311 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -812.534842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.534842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.734842 (E_RNA) where: Base-Base interactions energy: -447.485 where: short stacking energy: -200.519 Base-Backbone interact. energy: -0.216 local terms energy: -246.033833 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -783.753782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.753782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.953782 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -175.800 Base-Backbone interact. energy: -1.317 local terms energy: -221.969315 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -648.184355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.184355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384355 (E_RNA) where: Base-Base interactions energy: -352.620 where: short stacking energy: -136.759 Base-Backbone interact. energy: -1.970 local terms energy: -210.793543 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -628.627923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.627923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.627923 (E_RNA) where: Base-Base interactions energy: -331.126 where: short stacking energy: -141.190 Base-Backbone interact. energy: 0.331 local terms energy: -189.832608 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -488.478223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.478223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.278223 (E_RNA) where: Base-Base interactions energy: -237.457 where: short stacking energy: -91.875 Base-Backbone interact. energy: 1.663 local terms energy: -173.483632 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: -79.200 (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: 25 Temperature: 0.900000 Total energy: -1130.119677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.119677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.119677 (E_RNA) where: Base-Base interactions energy: -669.508 where: short stacking energy: -282.477 Base-Backbone interact. energy: -1.327 local terms energy: -288.284492 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -65.249 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1083.491113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.491113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.691113 (E_RNA) where: Base-Base interactions energy: -625.908 where: short stacking energy: -260.932 Base-Backbone interact. energy: -1.941 local terms energy: -282.842208 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -78.624 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -976.098954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.098954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.498954 (E_RNA) where: Base-Base interactions energy: -567.120 where: short stacking energy: -227.734 Base-Backbone interact. energy: -0.640 local terms energy: -251.739582 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -61.094 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -896.313490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.313490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.913490 (E_RNA) where: Base-Base interactions energy: -542.196 where: short stacking energy: -213.008 Base-Backbone interact. energy: -2.480 local terms energy: -229.237544 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -836.793009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.793009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.593009 (E_RNA) where: Base-Base interactions energy: -474.962 where: short stacking energy: -205.867 Base-Backbone interact. energy: -0.567 local terms energy: -228.064066 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -869.416034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.416034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.416034 (E_RNA) where: Base-Base interactions energy: -498.358 where: short stacking energy: -212.454 Base-Backbone interact. energy: 0.624 local terms energy: -227.682001 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -786.906014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.906014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.506014 (E_RNA) where: Base-Base interactions energy: -455.534 where: short stacking energy: -203.495 Base-Backbone interact. energy: 0.014 local terms energy: -208.986610 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -642.444229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.444229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.244229 (E_RNA) where: Base-Base interactions energy: -354.889 where: short stacking energy: -152.977 Base-Backbone interact. energy: 0.666 local terms energy: -182.021665 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -636.742302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.742302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742302 (E_RNA) where: Base-Base interactions energy: -332.861 where: short stacking energy: -149.180 Base-Backbone interact. energy: 0.111 local terms energy: -213.991708 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -498.658072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.658072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.458072 (E_RNA) where: Base-Base interactions energy: -242.518 where: short stacking energy: -98.034 Base-Backbone interact. energy: -0.010 local terms energy: -176.930061 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: -79.200 (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: 26 Temperature: 0.900000 Total energy: -1131.007351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.007351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.007351 (E_RNA) where: Base-Base interactions energy: -670.928 where: short stacking energy: -289.717 Base-Backbone interact. energy: -0.892 local terms energy: -288.187187 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -76.479 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1068.222596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.222596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.222596 (E_RNA) where: Base-Base interactions energy: -619.498 where: short stacking energy: -241.170 Base-Backbone interact. energy: -0.912 local terms energy: -276.812243 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -68.207 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -941.931069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.931069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.331069 (E_RNA) where: Base-Base interactions energy: -543.789 where: short stacking energy: -218.559 Base-Backbone interact. energy: -1.710 local terms energy: -239.831624 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -911.754913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.754913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.954913 (E_RNA) where: Base-Base interactions energy: -535.941 where: short stacking energy: -215.757 Base-Backbone interact. energy: -1.230 local terms energy: -255.783006 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -876.649334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.649334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.449334 (E_RNA) where: Base-Base interactions energy: -484.637 where: short stacking energy: -186.195 Base-Backbone interact. energy: -0.256 local terms energy: -249.556072 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -868.549312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.549312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.349312 (E_RNA) where: Base-Base interactions energy: -482.988 where: short stacking energy: -207.857 Base-Backbone interact. energy: 2.192 local terms energy: -263.553665 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -60.516 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -815.250212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.250212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.450212 (E_RNA) where: Base-Base interactions energy: -463.656 where: short stacking energy: -201.534 Base-Backbone interact. energy: -1.057 local terms energy: -231.737088 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -686.314885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.314885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114885 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.838 local terms energy: -188.940034 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -623.067724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.067724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.467724 (E_RNA) where: Base-Base interactions energy: -353.747 where: short stacking energy: -156.272 Base-Backbone interact. energy: 1.176 local terms energy: -167.897287 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -624.850632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.850632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.450632 (E_RNA) where: Base-Base interactions energy: -328.294 where: short stacking energy: -159.246 Base-Backbone interact. energy: 2.404 local terms energy: -194.561260 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1146.002778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.002778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.002778 (E_RNA) where: Base-Base interactions energy: -657.665 where: short stacking energy: -290.609 Base-Backbone interact. energy: -1.120 local terms energy: -316.217742 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -72.978 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -79.474 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1069.141670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.141670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.341670 (E_RNA) where: Base-Base interactions energy: -618.893 where: short stacking energy: -255.634 Base-Backbone interact. energy: -0.438 local terms energy: -277.010550 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -68.526 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -926.493662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.493662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.493662 (E_RNA) where: Base-Base interactions energy: -527.317 where: short stacking energy: -203.248 Base-Backbone interact. energy: -1.800 local terms energy: -235.376239 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -924.418228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.418228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.218228 (E_RNA) where: Base-Base interactions energy: -533.475 where: short stacking energy: -215.925 Base-Backbone interact. energy: -0.349 local terms energy: -239.394602 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -897.454552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.454552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.254552 (E_RNA) where: Base-Base interactions energy: -536.768 where: short stacking energy: -215.341 Base-Backbone interact. energy: 0.201 local terms energy: -245.687267 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -829.987355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.987355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.387355 (E_RNA) where: Base-Base interactions energy: -478.384 where: short stacking energy: -214.418 Base-Backbone interact. energy: 3.194 local terms energy: -225.197347 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -834.943907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.943907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.943907 (E_RNA) where: Base-Base interactions energy: -469.009 where: short stacking energy: -210.265 Base-Backbone interact. energy: 0.038 local terms energy: -239.973061 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -696.596184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.596184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.196184 (E_RNA) where: Base-Base interactions energy: -363.264 where: short stacking energy: -135.826 Base-Backbone interact. energy: -3.397 local terms energy: -198.535878 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -659.247330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.247330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647330 (E_RNA) where: Base-Base interactions energy: -363.454 where: short stacking energy: -156.001 Base-Backbone interact. energy: -1.709 local terms energy: -182.485103 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -663.743356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.743356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.943356 (E_RNA) where: Base-Base interactions energy: -356.972 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.510 local terms energy: -187.461071 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1133.445300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.445300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.845300 (E_RNA) where: Base-Base interactions energy: -673.365 where: short stacking energy: -298.071 Base-Backbone interact. energy: -0.268 local terms energy: -294.212490 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -82.701 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1078.640444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.640444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.640444 (E_RNA) where: Base-Base interactions energy: -630.297 where: short stacking energy: -258.183 Base-Backbone interact. energy: -1.656 local terms energy: -275.688115 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -962.228085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.228085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.228085 (E_RNA) where: Base-Base interactions energy: -547.343 where: short stacking energy: -223.978 Base-Backbone interact. energy: -1.261 local terms energy: -251.624148 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -925.120407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.120407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.120407 (E_RNA) where: Base-Base interactions energy: -514.057 where: short stacking energy: -223.204 Base-Backbone interact. energy: -0.241 local terms energy: -257.822963 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -60.395 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -881.104770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.104770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.704770 (E_RNA) where: Base-Base interactions energy: -543.389 where: short stacking energy: -229.976 Base-Backbone interact. energy: -1.953 local terms energy: -231.362243 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -825.762278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.762278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.962278 (E_RNA) where: Base-Base interactions energy: -462.513 where: short stacking energy: -195.977 Base-Backbone interact. energy: -1.123 local terms energy: -234.325794 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -868.573105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.573105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.373105 (E_RNA) where: Base-Base interactions energy: -511.033 where: short stacking energy: -222.760 Base-Backbone interact. energy: -1.423 local terms energy: -222.917225 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -711.147331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.147331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.547331 (E_RNA) where: Base-Base interactions energy: -375.799 where: short stacking energy: -171.354 Base-Backbone interact. energy: 1.717 local terms energy: -225.465092 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -664.803755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.803755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.603755 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.763 local terms energy: -170.003712 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -665.050464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.050464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.650464 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -155.411 Base-Backbone interact. energy: -1.627 local terms energy: -180.368333 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1132.804696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.804696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.004696 (E_RNA) where: Base-Base interactions energy: -646.830 where: short stacking energy: -272.883 Base-Backbone interact. energy: -0.583 local terms energy: -312.591989 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -82.852 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1059.578959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.578959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.578959 (E_RNA) where: Base-Base interactions energy: -626.468 where: short stacking energy: -249.850 Base-Backbone interact. energy: -1.617 local terms energy: -260.494205 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -969.808562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.808562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.008562 (E_RNA) where: Base-Base interactions energy: -559.647 where: short stacking energy: -224.234 Base-Backbone interact. energy: -1.637 local terms energy: -244.724414 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -904.637435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.637435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.437435 (E_RNA) where: Base-Base interactions energy: -506.028 where: short stacking energy: -213.860 Base-Backbone interact. energy: -0.830 local terms energy: -246.579334 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -891.812262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.812262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.612262 (E_RNA) where: Base-Base interactions energy: -541.839 where: short stacking energy: -221.110 Base-Backbone interact. energy: 0.010 local terms energy: -234.783747 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -863.549443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.549443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.949443 (E_RNA) where: Base-Base interactions energy: -491.069 where: short stacking energy: -207.374 Base-Backbone interact. energy: -1.563 local terms energy: -241.317565 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -844.084280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.084280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.684280 (E_RNA) where: Base-Base interactions energy: -480.261 where: short stacking energy: -210.878 Base-Backbone interact. energy: -0.350 local terms energy: -232.073233 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -60.787 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -729.439820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.439820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.239820 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -190.032 Base-Backbone interact. energy: -0.347 local terms energy: -202.018576 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -705.585378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.585378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.785378 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -175.297 Base-Backbone interact. energy: 0.223 local terms energy: -192.157903 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -703.322324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.322324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322324 (E_RNA) where: Base-Base interactions energy: -376.861 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.013 local terms energy: -209.447738 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1123.906383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.906383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.106383 (E_RNA) where: Base-Base interactions energy: -654.383 where: short stacking energy: -275.997 Base-Backbone interact. energy: -0.959 local terms energy: -295.764443 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -63.504 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -78.902 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1074.563285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.563285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.763285 (E_RNA) where: Base-Base interactions energy: -642.878 where: short stacking energy: -251.031 Base-Backbone interact. energy: -0.952 local terms energy: -257.932452 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1011.976808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.976808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.776808 (E_RNA) where: Base-Base interactions energy: -597.521 where: short stacking energy: -245.193 Base-Backbone interact. energy: 1.626 local terms energy: -255.881784 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -938.388569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.388569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.188569 (E_RNA) where: Base-Base interactions energy: -528.209 where: short stacking energy: -228.751 Base-Backbone interact. energy: 2.241 local terms energy: -261.221291 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -888.200999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.200999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.600999 (E_RNA) where: Base-Base interactions energy: -529.802 where: short stacking energy: -206.797 Base-Backbone interact. energy: -1.320 local terms energy: -236.478291 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -876.119914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.119914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.919914 (E_RNA) where: Base-Base interactions energy: -500.939 where: short stacking energy: -209.626 Base-Backbone interact. energy: -0.025 local terms energy: -250.956302 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -48.852 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -880.440023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.440023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.440023 (E_RNA) where: Base-Base interactions energy: -497.261 where: short stacking energy: -208.816 Base-Backbone interact. energy: -1.089 local terms energy: -247.089961 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -744.862071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.862071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.862071 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -182.654 Base-Backbone interact. energy: -0.790 local terms energy: -196.684090 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -697.668854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.668854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.468854 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -178.193 Base-Backbone interact. energy: 0.903 local terms energy: -190.698951 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -659.160984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.160984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960984 (E_RNA) where: Base-Base interactions energy: -356.761 where: short stacking energy: -151.934 Base-Backbone interact. energy: -1.778 local terms energy: -194.421722 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1137.106608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.106608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.706608 (E_RNA) where: Base-Base interactions energy: -663.422 where: short stacking energy: -277.428 Base-Backbone interact. energy: -0.910 local terms energy: -305.375123 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1059.452660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.452660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.652660 (E_RNA) where: Base-Base interactions energy: -625.178 where: short stacking energy: -243.497 Base-Backbone interact. energy: 1.649 local terms energy: -263.124543 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -61.799 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -998.009190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.009190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.809190 (E_RNA) where: Base-Base interactions energy: -585.049 where: short stacking energy: -241.925 Base-Backbone interact. energy: -1.733 local terms energy: -251.027658 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -56.952 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -969.129522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.129522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.329522 (E_RNA) where: Base-Base interactions energy: -555.111 where: short stacking energy: -220.813 Base-Backbone interact. energy: 1.546 local terms energy: -269.764190 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -59.090 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -959.638483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.638483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.438483 (E_RNA) where: Base-Base interactions energy: -570.105 where: short stacking energy: -230.087 Base-Backbone interact. energy: -0.816 local terms energy: -237.517707 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -61.139 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -857.449469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.449469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.849469 (E_RNA) where: Base-Base interactions energy: -491.528 where: short stacking energy: -206.036 Base-Backbone interact. energy: -0.659 local terms energy: -235.662026 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -859.021936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.021936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.021936 (E_RNA) where: Base-Base interactions energy: -491.026 where: short stacking energy: -215.398 Base-Backbone interact. energy: -0.733 local terms energy: -241.263756 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -779.631808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.631808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.431808 (E_RNA) where: Base-Base interactions energy: -450.328 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.280 local terms energy: -204.823989 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -735.831120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.831120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.631120 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -174.726 Base-Backbone interact. energy: -1.175 local terms energy: -197.183649 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -654.624091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.624091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.024091 (E_RNA) where: Base-Base interactions energy: -355.359 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.844 local terms energy: -177.821884 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1127.419773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.419773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.619773 (E_RNA) where: Base-Base interactions energy: -665.272 where: short stacking energy: -264.693 Base-Backbone interact. energy: -0.782 local terms energy: -288.565346 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -79.785 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1094.441035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.441035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.641035 (E_RNA) where: Base-Base interactions energy: -642.539 where: short stacking energy: -276.415 Base-Backbone interact. energy: -0.993 local terms energy: -278.109408 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -71.794 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -995.307859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.307859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.907859 (E_RNA) where: Base-Base interactions energy: -589.898 where: short stacking energy: -252.365 Base-Backbone interact. energy: 0.246 local terms energy: -265.255292 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -962.754342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.754342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.954342 (E_RNA) where: Base-Base interactions energy: -543.913 where: short stacking energy: -220.647 Base-Backbone interact. energy: -1.075 local terms energy: -253.966249 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -955.920307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.920307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.720307 (E_RNA) where: Base-Base interactions energy: -559.378 where: short stacking energy: -243.011 Base-Backbone interact. energy: -1.064 local terms energy: -253.277867 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -69.316 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -859.157165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.157165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.357165 (E_RNA) where: Base-Base interactions energy: -491.511 where: short stacking energy: -230.065 Base-Backbone interact. energy: 0.327 local terms energy: -240.173020 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -858.889488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.889488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.889488 (E_RNA) where: Base-Base interactions energy: -489.350 where: short stacking energy: -205.975 Base-Backbone interact. energy: -0.348 local terms energy: -234.192288 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -769.189420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.189420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.589420 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -188.285 Base-Backbone interact. energy: -2.660 local terms energy: -210.255590 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -667.374126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.374126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.174126 (E_RNA) where: Base-Base interactions energy: -363.980 where: short stacking energy: -151.540 Base-Backbone interact. energy: 0.070 local terms energy: -188.263565 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -732.052458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.052458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.052458 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.680 local terms energy: -208.160691 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1128.491656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.491656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.091656 (E_RNA) where: Base-Base interactions energy: -658.450 where: short stacking energy: -271.433 Base-Backbone interact. energy: -1.048 local terms energy: -301.594214 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -61.579 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -76.436 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1097.360155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.360155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.360155 (E_RNA) where: Base-Base interactions energy: -654.255 where: short stacking energy: -270.186 Base-Backbone interact. energy: -0.147 local terms energy: -271.958086 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -72.611 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -990.968378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.968378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.168378 (E_RNA) where: Base-Base interactions energy: -577.890 where: short stacking energy: -257.701 Base-Backbone interact. energy: -1.535 local terms energy: -265.743633 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -952.937841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.937841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.337841 (E_RNA) where: Base-Base interactions energy: -556.396 where: short stacking energy: -221.393 Base-Backbone interact. energy: 2.382 local terms energy: -233.324295 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -926.837208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.837208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.437208 (E_RNA) where: Base-Base interactions energy: -525.947 where: short stacking energy: -218.459 Base-Backbone interact. energy: 0.717 local terms energy: -252.206761 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -66.905 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -891.613663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.613663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.613663 (E_RNA) where: Base-Base interactions energy: -531.683 where: short stacking energy: -238.830 Base-Backbone interact. energy: -0.290 local terms energy: -233.640406 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -75.373 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -856.832689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.832689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.432689 (E_RNA) where: Base-Base interactions energy: -492.203 where: short stacking energy: -218.396 Base-Backbone interact. energy: -0.707 local terms energy: -232.523393 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -752.260558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.260558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.260558 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -167.775 Base-Backbone interact. energy: -1.670 local terms energy: -220.899258 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -662.614003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.614003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.614003 (E_RNA) where: Base-Base interactions energy: -377.610 where: short stacking energy: -152.337 Base-Backbone interact. energy: -1.888 local terms energy: -175.115628 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -773.819180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.819180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.019180 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -190.600 Base-Backbone interact. energy: -1.769 local terms energy: -212.538471 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1124.063500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.063500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.063500 (E_RNA) where: Base-Base interactions energy: -679.992 where: short stacking energy: -263.982 Base-Backbone interact. energy: -0.569 local terms energy: -272.502251 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -68.034 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1074.104230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.104230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.304230 (E_RNA) where: Base-Base interactions energy: -632.180 where: short stacking energy: -273.907 Base-Backbone interact. energy: -0.879 local terms energy: -268.245470 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -73.895 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1012.455481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.455481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.655481 (E_RNA) where: Base-Base interactions energy: -583.512 where: short stacking energy: -250.814 Base-Backbone interact. energy: 1.466 local terms energy: -284.609156 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -71.123 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -978.398946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.398946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.798946 (E_RNA) where: Base-Base interactions energy: -578.219 where: short stacking energy: -221.565 Base-Backbone interact. energy: 2.323 local terms energy: -236.903143 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -932.389943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.389943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.789943 (E_RNA) where: Base-Base interactions energy: -544.248 where: short stacking energy: -218.875 Base-Backbone interact. energy: -0.678 local terms energy: -257.864204 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -927.278913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.278913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.478913 (E_RNA) where: Base-Base interactions energy: -526.130 where: short stacking energy: -206.173 Base-Backbone interact. energy: -0.487 local terms energy: -254.861339 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -855.254472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.254472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.054472 (E_RNA) where: Base-Base interactions energy: -473.764 where: short stacking energy: -217.624 Base-Backbone interact. energy: -0.486 local terms energy: -247.805155 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -753.718218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.718218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.718218 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -183.143 Base-Backbone interact. energy: 4.227 local terms energy: -203.222587 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -794.881393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.881393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.881393 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -196.798 Base-Backbone interact. energy: 0.898 local terms energy: -229.227902 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -643.726116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.726116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.526116 (E_RNA) where: Base-Base interactions energy: -361.389 where: short stacking energy: -135.770 Base-Backbone interact. energy: -1.285 local terms energy: -165.851843 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: -115.200 (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: 35 Temperature: 0.900000 Total energy: -1127.151871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.151871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.151871 (E_RNA) where: Base-Base interactions energy: -675.471 where: short stacking energy: -273.084 Base-Backbone interact. energy: -0.869 local terms energy: -279.811751 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -76.846 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1041.699358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.699358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.499358 (E_RNA) where: Base-Base interactions energy: -625.318 where: short stacking energy: -274.599 Base-Backbone interact. energy: -1.826 local terms energy: -263.355520 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -71.136 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1076.572958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.572958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.572958 (E_RNA) where: Base-Base interactions energy: -643.482 where: short stacking energy: -269.340 Base-Backbone interact. energy: 1.758 local terms energy: -263.848970 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -67.507 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -970.731159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.731159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.131159 (E_RNA) where: Base-Base interactions energy: -559.298 where: short stacking energy: -227.718 Base-Backbone interact. energy: -1.969 local terms energy: -243.864502 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -60.184 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -895.211406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.211406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.211406 (E_RNA) where: Base-Base interactions energy: -519.221 where: short stacking energy: -229.517 Base-Backbone interact. energy: -0.156 local terms energy: -249.834674 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -64.120 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -916.162436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.162436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.962436 (E_RNA) where: Base-Base interactions energy: -526.094 where: short stacking energy: -242.377 Base-Backbone interact. energy: -0.445 local terms energy: -247.423472 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -65.358 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -820.628732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.628732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.828732 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -186.387 Base-Backbone interact. energy: -1.684 local terms energy: -240.829972 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -760.113353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.113353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.113353 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -179.544 Base-Backbone interact. energy: -2.531 local terms energy: -196.027503 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -758.624728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.624728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.224728 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -180.882 Base-Backbone interact. energy: 1.837 local terms energy: -222.000981 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -636.868571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.868571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.868571 (E_RNA) where: Base-Base interactions energy: -356.460 where: short stacking energy: -127.142 Base-Backbone interact. energy: 2.350 local terms energy: -165.758778 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1162.960116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.960116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.360116 (E_RNA) where: Base-Base interactions energy: -682.372 where: short stacking energy: -271.538 Base-Backbone interact. energy: -1.457 local terms energy: -313.531658 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -66.141 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -79.445 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1037.462958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.462958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.062958 (E_RNA) where: Base-Base interactions energy: -611.163 where: short stacking energy: -262.867 Base-Backbone interact. energy: -0.897 local terms energy: -276.003072 where: bonds (distance) C4'-P energy: -58.577 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1058.923809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.923809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.923809 (E_RNA) where: Base-Base interactions energy: -625.929 where: short stacking energy: -265.516 Base-Backbone interact. energy: -2.818 local terms energy: -259.177089 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -69.499 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -961.234532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.234532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.834532 (E_RNA) where: Base-Base interactions energy: -565.615 where: short stacking energy: -227.003 Base-Backbone interact. energy: 4.169 local terms energy: -241.388468 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -948.476796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.476796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.876796 (E_RNA) where: Base-Base interactions energy: -545.388 where: short stacking energy: -241.353 Base-Backbone interact. energy: -0.525 local terms energy: -263.963850 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -71.740 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -881.047791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.047791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.447791 (E_RNA) where: Base-Base interactions energy: -512.708 where: short stacking energy: -216.159 Base-Backbone interact. energy: 0.783 local terms energy: -239.522469 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -848.856535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.856535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.456535 (E_RNA) where: Base-Base interactions energy: -490.819 where: short stacking energy: -217.249 Base-Backbone interact. energy: 1.375 local terms energy: -228.011729 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -773.120833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.120833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.720833 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.995 local terms energy: -206.187670 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -762.098242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.098242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.298242 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -179.724 Base-Backbone interact. energy: -0.408 local terms energy: -225.555012 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -610.761969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.761969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.561969 (E_RNA) where: Base-Base interactions energy: -348.104 where: short stacking energy: -160.259 Base-Backbone interact. energy: -2.006 local terms energy: -163.451812 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1155.114994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.114994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.714994 (E_RNA) where: Base-Base interactions energy: -700.884 where: short stacking energy: -280.960 Base-Backbone interact. energy: -0.877 local terms energy: -285.954231 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -74.933 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1067.759518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.759518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.959518 (E_RNA) where: Base-Base interactions energy: -625.126 where: short stacking energy: -252.650 Base-Backbone interact. energy: -1.309 local terms energy: -268.524552 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -69.458 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1037.289305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.289305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.489305 (E_RNA) where: Base-Base interactions energy: -610.387 where: short stacking energy: -257.615 Base-Backbone interact. energy: -0.374 local terms energy: -280.727800 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -75.705 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -975.695536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.695536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.895536 (E_RNA) where: Base-Base interactions energy: -563.255 where: short stacking energy: -229.520 Base-Backbone interact. energy: 0.034 local terms energy: -248.674494 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -911.975453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.975453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.975453 (E_RNA) where: Base-Base interactions energy: -509.411 where: short stacking energy: -221.451 Base-Backbone interact. energy: -1.372 local terms energy: -257.192826 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -881.102211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.102211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.502211 (E_RNA) where: Base-Base interactions energy: -512.483 where: short stacking energy: -201.747 Base-Backbone interact. energy: -1.839 local terms energy: -237.180845 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -886.456115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.456115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.456115 (E_RNA) where: Base-Base interactions energy: -511.879 where: short stacking energy: -229.322 Base-Backbone interact. energy: 1.698 local terms energy: -250.275471 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -789.589785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.589785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.789785 (E_RNA) where: Base-Base interactions energy: -442.852 where: short stacking energy: -200.436 Base-Backbone interact. energy: -1.074 local terms energy: -217.863625 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -756.709856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.709856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.309856 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -186.150 Base-Backbone interact. energy: -0.376 local terms energy: -222.094709 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -610.264715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.264715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264715 (E_RNA) where: Base-Base interactions energy: -335.229 where: short stacking energy: -140.986 Base-Backbone interact. energy: 3.927 local terms energy: -170.963443 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1134.173561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.173561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.573561 (E_RNA) where: Base-Base interactions energy: -675.078 where: short stacking energy: -277.381 Base-Backbone interact. energy: -0.395 local terms energy: -293.100668 where: bonds (distance) C4'-P energy: -55.966 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -68.926 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -78.103 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1090.793863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.793863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.793863 (E_RNA) where: Base-Base interactions energy: -639.698 where: short stacking energy: -274.756 Base-Backbone interact. energy: 0.294 local terms energy: -280.388919 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -59.756 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -997.819533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.819533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.019533 (E_RNA) where: Base-Base interactions energy: -564.954 where: short stacking energy: -225.737 Base-Backbone interact. energy: -1.471 local terms energy: -267.594143 where: bonds (distance) C4'-P energy: -62.442 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -61.172 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1005.604064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.604064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.804064 (E_RNA) where: Base-Base interactions energy: -580.274 where: short stacking energy: -242.402 Base-Backbone interact. energy: -0.844 local terms energy: -269.686023 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -61.024 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -886.870828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.870828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.870828 (E_RNA) where: Base-Base interactions energy: -523.382 where: short stacking energy: -227.664 Base-Backbone interact. energy: -0.215 local terms energy: -228.274192 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -904.086112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.086112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.886112 (E_RNA) where: Base-Base interactions energy: -512.337 where: short stacking energy: -208.240 Base-Backbone interact. energy: 4.631 local terms energy: -245.180443 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -886.171580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.171580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.171580 (E_RNA) where: Base-Base interactions energy: -520.085 where: short stacking energy: -230.140 Base-Backbone interact. energy: -0.434 local terms energy: -239.653165 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -777.807688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.807688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.807688 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -197.439 Base-Backbone interact. energy: -1.399 local terms energy: -206.955734 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -743.208183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.208183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.408183 (E_RNA) where: Base-Base interactions energy: -436.916 where: short stacking energy: -181.730 Base-Backbone interact. energy: -0.274 local terms energy: -187.218605 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -631.285894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.285894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.685894 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -140.126 Base-Backbone interact. energy: -1.101 local terms energy: -168.004828 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1138.012590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.012590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.612590 (E_RNA) where: Base-Base interactions energy: -685.337 where: short stacking energy: -295.211 Base-Backbone interact. energy: -0.395 local terms energy: -284.880088 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -82.504 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1096.135420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.135420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.335420 (E_RNA) where: Base-Base interactions energy: -654.296 where: short stacking energy: -264.165 Base-Backbone interact. energy: 1.815 local terms energy: -270.854483 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -71.703 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1001.323079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.323079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.723079 (E_RNA) where: Base-Base interactions energy: -595.653 where: short stacking energy: -222.007 Base-Backbone interact. energy: -0.600 local terms energy: -239.469834 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -57.862 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1022.388885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.388885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.988885 (E_RNA) where: Base-Base interactions energy: -599.132 where: short stacking energy: -243.317 Base-Backbone interact. energy: 0.767 local terms energy: -265.624028 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -906.632088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.632088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.632088 (E_RNA) where: Base-Base interactions energy: -514.819 where: short stacking energy: -222.871 Base-Backbone interact. energy: 1.764 local terms energy: -267.576533 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -65.314 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -905.874751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.874751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.674751 (E_RNA) where: Base-Base interactions energy: -544.342 where: short stacking energy: -227.992 Base-Backbone interact. energy: -1.862 local terms energy: -235.470496 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -883.789543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.789543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.989543 (E_RNA) where: Base-Base interactions energy: -519.392 where: short stacking energy: -222.416 Base-Backbone interact. energy: -0.565 local terms energy: -227.032489 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -886.025882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.025882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.825882 (E_RNA) where: Base-Base interactions energy: -497.636 where: short stacking energy: -195.157 Base-Backbone interact. energy: -0.820 local terms energy: -227.370000 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -756.887053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.887053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.687053 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -170.172 Base-Backbone interact. energy: -1.801 local terms energy: -211.520349 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -634.433607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.433607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233607 (E_RNA) where: Base-Base interactions energy: -345.530 where: short stacking energy: -134.403 Base-Backbone interact. energy: -2.311 local terms energy: -180.392232 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1140.635301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.635301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.035301 (E_RNA) where: Base-Base interactions energy: -689.516 where: short stacking energy: -281.144 Base-Backbone interact. energy: -0.270 local terms energy: -285.249276 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -65.411 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -81.031 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1110.422826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.422826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.422826 (E_RNA) where: Base-Base interactions energy: -670.749 where: short stacking energy: -267.389 Base-Backbone interact. energy: 1.851 local terms energy: -270.525026 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -71.678 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1015.503039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.503039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.503039 (E_RNA) where: Base-Base interactions energy: -611.812 where: short stacking energy: -253.116 Base-Backbone interact. energy: -1.130 local terms energy: -240.560491 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1006.420535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.420535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.820535 (E_RNA) where: Base-Base interactions energy: -575.729 where: short stacking energy: -240.819 Base-Backbone interact. energy: -0.022 local terms energy: -274.068983 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -913.776011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.776011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.576011 (E_RNA) where: Base-Base interactions energy: -528.503 where: short stacking energy: -238.667 Base-Backbone interact. energy: 2.023 local terms energy: -254.096179 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -66.900 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -911.344701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.344701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.344701 (E_RNA) where: Base-Base interactions energy: -528.603 where: short stacking energy: -238.802 Base-Backbone interact. energy: -2.770 local terms energy: -253.972164 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -854.578579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.578579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.578579 (E_RNA) where: Base-Base interactions energy: -482.638 where: short stacking energy: -199.619 Base-Backbone interact. energy: -1.525 local terms energy: -217.415243 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -812.575735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.575735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.375735 (E_RNA) where: Base-Base interactions energy: -470.270 where: short stacking energy: -180.055 Base-Backbone interact. energy: -0.162 local terms energy: -199.944252 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -774.634800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.634800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.834800 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -184.954 Base-Backbone interact. energy: 4.038 local terms energy: -222.473343 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -661.463659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.463659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.063659 (E_RNA) where: Base-Base interactions energy: -347.611 where: short stacking energy: -138.968 Base-Backbone interact. energy: -1.311 local terms energy: -199.141153 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1161.783509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.783509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.583509 (E_RNA) where: Base-Base interactions energy: -692.252 where: short stacking energy: -294.743 Base-Backbone interact. energy: -0.892 local terms energy: -308.439766 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -89.311 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1106.887315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.887315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.487315 (E_RNA) where: Base-Base interactions energy: -648.605 where: short stacking energy: -272.699 Base-Backbone interact. energy: -3.567 local terms energy: -287.315594 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -69.814 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1010.143242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.143242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.343242 (E_RNA) where: Base-Base interactions energy: -586.895 where: short stacking energy: -242.461 Base-Backbone interact. energy: -2.442 local terms energy: -257.005930 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1025.510983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.510983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.710983 (E_RNA) where: Base-Base interactions energy: -595.994 where: short stacking energy: -254.052 Base-Backbone interact. energy: -0.830 local terms energy: -273.886963 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -892.598890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.598890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.398890 (E_RNA) where: Base-Base interactions energy: -513.355 where: short stacking energy: -219.692 Base-Backbone interact. energy: 2.569 local terms energy: -248.612687 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -892.121654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.121654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.921654 (E_RNA) where: Base-Base interactions energy: -511.174 where: short stacking energy: -201.977 Base-Backbone interact. energy: -1.116 local terms energy: -219.631983 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -881.251724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.251724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.651724 (E_RNA) where: Base-Base interactions energy: -514.285 where: short stacking energy: -206.835 Base-Backbone interact. energy: -0.335 local terms energy: -237.031644 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -821.561747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.561747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.561747 (E_RNA) where: Base-Base interactions energy: -452.188 where: short stacking energy: -178.276 Base-Backbone interact. energy: -0.342 local terms energy: -234.032181 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -760.373171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.373171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.173171 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -174.960 Base-Backbone interact. energy: -0.859 local terms energy: -224.924128 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -645.779389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.779389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.379389 (E_RNA) where: Base-Base interactions energy: -359.534 where: short stacking energy: -154.437 Base-Backbone interact. energy: 0.523 local terms energy: -182.368812 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1154.551801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.551801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.751801 (E_RNA) where: Base-Base interactions energy: -678.430 where: short stacking energy: -291.098 Base-Backbone interact. energy: 0.378 local terms energy: -312.700374 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -81.645 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1125.144260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.144260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.744260 (E_RNA) where: Base-Base interactions energy: -665.890 where: short stacking energy: -262.961 Base-Backbone interact. energy: -1.655 local terms energy: -290.199347 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -62.241 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1022.610097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.610097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.010097 (E_RNA) where: Base-Base interactions energy: -584.049 where: short stacking energy: -235.296 Base-Backbone interact. energy: -1.383 local terms energy: -271.578141 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -961.391890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.391890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.791890 (E_RNA) where: Base-Base interactions energy: -549.202 where: short stacking energy: -216.422 Base-Backbone interact. energy: -0.882 local terms energy: -245.707068 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -894.161925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.161925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.161925 (E_RNA) where: Base-Base interactions energy: -510.626 where: short stacking energy: -199.914 Base-Backbone interact. energy: -1.213 local terms energy: -229.323027 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -898.400853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.400853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.800853 (E_RNA) where: Base-Base interactions energy: -520.961 where: short stacking energy: -223.134 Base-Backbone interact. energy: -0.140 local terms energy: -247.699924 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -891.839497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.839497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.639497 (E_RNA) where: Base-Base interactions energy: -524.543 where: short stacking energy: -222.178 Base-Backbone interact. energy: 0.016 local terms energy: -243.112201 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -57.343 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -820.805346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.805346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.005346 (E_RNA) where: Base-Base interactions energy: -461.263 where: short stacking energy: -210.067 Base-Backbone interact. energy: 0.548 local terms energy: -223.290573 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -762.227727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.227727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.627727 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -176.957 Base-Backbone interact. energy: -0.697 local terms energy: -215.221354 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -635.044296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.044296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.044296 (E_RNA) where: Base-Base interactions energy: -346.843 where: short stacking energy: -157.726 Base-Backbone interact. energy: 0.046 local terms energy: -180.248155 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1138.305651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.305651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.905651 (E_RNA) where: Base-Base interactions energy: -679.707 where: short stacking energy: -282.895 Base-Backbone interact. energy: -1.592 local terms energy: -289.606204 where: bonds (distance) C4'-P energy: -60.383 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -77.850 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1116.983987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.983987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.983987 (E_RNA) where: Base-Base interactions energy: -676.550 where: short stacking energy: -259.728 Base-Backbone interact. energy: 0.740 local terms energy: -270.173673 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -68.344 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1027.281617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.281617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.081617 (E_RNA) where: Base-Base interactions energy: -583.441 where: short stacking energy: -231.358 Base-Backbone interact. energy: -0.717 local terms energy: -282.923395 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -944.552003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.552003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.352003 (E_RNA) where: Base-Base interactions energy: -531.700 where: short stacking energy: -217.840 Base-Backbone interact. energy: 0.032 local terms energy: -252.684023 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -946.443226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.443226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.043226 (E_RNA) where: Base-Base interactions energy: -545.211 where: short stacking energy: -213.442 Base-Backbone interact. energy: -2.465 local terms energy: -231.367390 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -944.660589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.660589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.660589 (E_RNA) where: Base-Base interactions energy: -554.872 where: short stacking energy: -242.574 Base-Backbone interact. energy: -0.576 local terms energy: -263.212372 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -80.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -858.595349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.595349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.595349 (E_RNA) where: Base-Base interactions energy: -479.659 where: short stacking energy: -213.346 Base-Backbone interact. energy: -0.090 local terms energy: -243.845575 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -59.692 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -799.884306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.884306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.084306 (E_RNA) where: Base-Base interactions energy: -453.498 where: short stacking energy: -207.911 Base-Backbone interact. energy: -0.109 local terms energy: -218.477549 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -802.077940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.077940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.477940 (E_RNA) where: Base-Base interactions energy: -452.938 where: short stacking energy: -176.307 Base-Backbone interact. energy: -2.293 local terms energy: -208.247345 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -611.987400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.987400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.587400 (E_RNA) where: Base-Base interactions energy: -335.501 where: short stacking energy: -135.276 Base-Backbone interact. energy: 0.672 local terms energy: -172.758120 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1141.789408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.789408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.389408 (E_RNA) where: Base-Base interactions energy: -674.276 where: short stacking energy: -281.556 Base-Backbone interact. energy: -0.794 local terms energy: -299.318514 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -86.541 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1105.456915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.456915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.656915 (E_RNA) where: Base-Base interactions energy: -661.709 where: short stacking energy: -261.600 Base-Backbone interact. energy: 0.762 local terms energy: -271.709599 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -70.197 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1030.123851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.123851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.123851 (E_RNA) where: Base-Base interactions energy: -597.304 where: short stacking energy: -237.967 Base-Backbone interact. energy: -1.454 local terms energy: -269.365926 where: bonds (distance) C4'-P energy: -55.002 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -954.583280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.583280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.383280 (E_RNA) where: Base-Base interactions energy: -556.129 where: short stacking energy: -234.664 Base-Backbone interact. energy: 0.426 local terms energy: -238.680063 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -936.344943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.344943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.744943 (E_RNA) where: Base-Base interactions energy: -534.475 where: short stacking energy: -213.442 Base-Backbone interact. energy: -1.591 local terms energy: -234.679400 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -916.721564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.721564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.721564 (E_RNA) where: Base-Base interactions energy: -529.579 where: short stacking energy: -241.924 Base-Backbone interact. energy: -0.690 local terms energy: -260.453284 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -72.510 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -856.104909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.104909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.304909 (E_RNA) where: Base-Base interactions energy: -493.009 where: short stacking energy: -202.006 Base-Backbone interact. energy: 1.301 local terms energy: -227.596988 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -820.237409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.237409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.037409 (E_RNA) where: Base-Base interactions energy: -454.939 where: short stacking energy: -194.584 Base-Backbone interact. energy: -0.372 local terms energy: -213.725822 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -808.530111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.530111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.930111 (E_RNA) where: Base-Base interactions energy: -448.518 where: short stacking energy: -186.752 Base-Backbone interact. energy: -1.217 local terms energy: -220.194667 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -691.360178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.360178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160178 (E_RNA) where: Base-Base interactions energy: -384.378 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.531 local terms energy: -191.251741 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: -115.200 (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: 45 Temperature: 0.900000 Total energy: -1141.314827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.314827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.914827 (E_RNA) where: Base-Base interactions energy: -672.565 where: short stacking energy: -290.855 Base-Backbone interact. energy: -0.208 local terms energy: -301.142052 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -65.437 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -82.957 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1120.146986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.146986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.946986 (E_RNA) where: Base-Base interactions energy: -672.975 where: short stacking energy: -272.366 Base-Backbone interact. energy: -1.084 local terms energy: -276.887771 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -71.594 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1018.102499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.102499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.502499 (E_RNA) where: Base-Base interactions energy: -582.197 where: short stacking energy: -239.466 Base-Backbone interact. energy: 0.124 local terms energy: -270.429721 where: bonds (distance) C4'-P energy: -57.106 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -61.616 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -963.972793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.972793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.572793 (E_RNA) where: Base-Base interactions energy: -544.951 where: short stacking energy: -210.208 Base-Backbone interact. energy: -2.061 local terms energy: -249.560181 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -922.552037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.552037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.752037 (E_RNA) where: Base-Base interactions energy: -530.657 where: short stacking energy: -201.933 Base-Backbone interact. energy: -1.516 local terms energy: -235.578299 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -907.817144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.817144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.817144 (E_RNA) where: Base-Base interactions energy: -509.847 where: short stacking energy: -238.224 Base-Backbone interact. energy: -0.144 local terms energy: -262.826107 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -64.868 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -893.799369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.799369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.999369 (E_RNA) where: Base-Base interactions energy: -517.739 where: short stacking energy: -224.420 Base-Backbone interact. energy: 2.597 local terms energy: -250.856877 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -57.880 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -802.812219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.812219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.412219 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -176.604 Base-Backbone interact. energy: -1.185 local terms energy: -212.523962 where: bonds (distance) C4'-P energy: -58.276 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -833.488237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.488237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.488237 (E_RNA) where: Base-Base interactions energy: -456.202 where: short stacking energy: -179.812 Base-Backbone interact. energy: -1.330 local terms energy: -222.956013 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -711.291215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.291215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091215 (E_RNA) where: Base-Base interactions energy: -370.748 where: short stacking energy: -167.358 Base-Backbone interact. energy: 0.847 local terms energy: -217.190422 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: -124.200 (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: 46 Temperature: 0.900000 Total energy: -1126.289298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.289298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.489298 (E_RNA) where: Base-Base interactions energy: -667.065 where: short stacking energy: -290.166 Base-Backbone interact. energy: 0.744 local terms energy: -296.168529 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -81.920 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1094.400276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.400276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.400276 (E_RNA) where: Base-Base interactions energy: -648.247 where: short stacking energy: -259.509 Base-Backbone interact. energy: 0.814 local terms energy: -275.968066 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1001.720554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.720554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.120554 (E_RNA) where: Base-Base interactions energy: -572.573 where: short stacking energy: -226.849 Base-Backbone interact. energy: -1.241 local terms energy: -271.306382 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -965.569636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.569636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.769636 (E_RNA) where: Base-Base interactions energy: -537.271 where: short stacking energy: -217.314 Base-Backbone interact. energy: 0.873 local terms energy: -265.372202 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -916.370679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.370679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.370679 (E_RNA) where: Base-Base interactions energy: -529.017 where: short stacking energy: -232.676 Base-Backbone interact. energy: -0.522 local terms energy: -251.831627 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -58.791 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -884.620547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.620547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.020547 (E_RNA) where: Base-Base interactions energy: -495.722 where: short stacking energy: -210.350 Base-Backbone interact. energy: -1.346 local terms energy: -230.952886 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -898.947347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.947347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.347347 (E_RNA) where: Base-Base interactions energy: -521.706 where: short stacking energy: -228.805 Base-Backbone interact. energy: -0.593 local terms energy: -247.048251 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -67.242 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -839.385219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.385219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.785219 (E_RNA) where: Base-Base interactions energy: -474.144 where: short stacking energy: -206.018 Base-Backbone interact. energy: -1.025 local terms energy: -216.616380 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -862.661849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.661849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.661849 (E_RNA) where: Base-Base interactions energy: -477.671 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.693 local terms energy: -231.298652 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -721.979865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.979865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.179865 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.232 local terms energy: -193.354612 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1145.187238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.187238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.387238 (E_RNA) where: Base-Base interactions energy: -678.967 where: short stacking energy: -275.526 Base-Backbone interact. energy: -0.930 local terms energy: -301.490285 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -63.487 flat angles P-C4'-P energy: -46.883 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1102.469726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.469726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.869726 (E_RNA) where: Base-Base interactions energy: -654.520 where: short stacking energy: -267.594 Base-Backbone interact. energy: -1.189 local terms energy: -281.160794 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -76.282 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1018.808651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.808651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.008651 (E_RNA) where: Base-Base interactions energy: -598.831 where: short stacking energy: -248.925 Base-Backbone interact. energy: 0.316 local terms energy: -256.493298 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -55.451 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -943.097522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.097522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.097522 (E_RNA) where: Base-Base interactions energy: -544.671 where: short stacking energy: -228.472 Base-Backbone interact. energy: -1.058 local terms energy: -262.368801 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -64.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -938.790114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.790114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.790114 (E_RNA) where: Base-Base interactions energy: -548.631 where: short stacking energy: -217.624 Base-Backbone interact. energy: -0.272 local terms energy: -227.887339 where: bonds (distance) C4'-P energy: -58.604 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -947.377315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.377315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.377315 (E_RNA) where: Base-Base interactions energy: -548.144 where: short stacking energy: -235.111 Base-Backbone interact. energy: 2.810 local terms energy: -267.043133 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -72.005 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -870.365702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.365702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.765702 (E_RNA) where: Base-Base interactions energy: -482.742 where: short stacking energy: -183.047 Base-Backbone interact. energy: -1.247 local terms energy: -229.776760 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -856.938785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.938785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.538785 (E_RNA) where: Base-Base interactions energy: -486.315 where: short stacking energy: -205.184 Base-Backbone interact. energy: 0.982 local terms energy: -213.205785 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -783.727127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.727127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.727127 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -180.084 Base-Backbone interact. energy: -1.949 local terms energy: -229.335679 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -709.466683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.466683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.866683 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -154.772 Base-Backbone interact. energy: 0.094 local terms energy: -179.140455 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1139.421964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.421964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.021964 (E_RNA) where: Base-Base interactions energy: -687.295 where: short stacking energy: -286.620 Base-Backbone interact. energy: 0.412 local terms energy: -285.139853 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -60.471 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1118.347794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.347794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.347794 (E_RNA) where: Base-Base interactions energy: -668.329 where: short stacking energy: -265.905 Base-Backbone interact. energy: -1.520 local terms energy: -277.498433 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -76.513 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1026.623159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.623159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.623159 (E_RNA) where: Base-Base interactions energy: -596.390 where: short stacking energy: -259.774 Base-Backbone interact. energy: 0.936 local terms energy: -269.169490 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -75.964 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -940.354764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.354764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.554764 (E_RNA) where: Base-Base interactions energy: -543.236 where: short stacking energy: -237.849 Base-Backbone interact. energy: -0.124 local terms energy: -260.194522 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -65.399 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -965.452552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.452552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.052552 (E_RNA) where: Base-Base interactions energy: -575.477 where: short stacking energy: -256.584 Base-Backbone interact. energy: -2.019 local terms energy: -256.556840 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -74.657 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -915.730809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.730809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.730809 (E_RNA) where: Base-Base interactions energy: -535.928 where: short stacking energy: -203.321 Base-Backbone interact. energy: -1.320 local terms energy: -216.483374 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -911.282214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.282214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.482214 (E_RNA) where: Base-Base interactions energy: -513.076 where: short stacking energy: -211.132 Base-Backbone interact. energy: -1.021 local terms energy: -233.385367 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -902.218523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.218523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.018523 (E_RNA) where: Base-Base interactions energy: -534.230 where: short stacking energy: -212.448 Base-Backbone interact. energy: -0.135 local terms energy: -207.652815 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -796.897560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.897560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.697560 (E_RNA) where: Base-Base interactions energy: -453.570 where: short stacking energy: -198.572 Base-Backbone interact. energy: -2.557 local terms energy: -207.571217 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -702.638217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.638217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.238217 (E_RNA) where: Base-Base interactions energy: -371.828 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.560 local terms energy: -207.849875 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1141.181434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.181434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.581434 (E_RNA) where: Base-Base interactions energy: -685.793 where: short stacking energy: -274.159 Base-Backbone interact. energy: -1.155 local terms energy: -288.633832 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -73.790 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1121.508928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.508928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.508928 (E_RNA) where: Base-Base interactions energy: -656.820 where: short stacking energy: -260.873 Base-Backbone interact. energy: -3.939 local terms energy: -289.750490 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -60.761 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -70.880 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1019.137916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.137916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.137916 (E_RNA) where: Base-Base interactions energy: -593.624 where: short stacking energy: -258.772 Base-Backbone interact. energy: -0.880 local terms energy: -271.633299 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -71.195 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -992.422693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.422693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.022693 (E_RNA) where: Base-Base interactions energy: -597.515 where: short stacking energy: -262.603 Base-Backbone interact. energy: -0.529 local terms energy: -262.978308 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -73.776 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -937.016550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.016550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.216550 (E_RNA) where: Base-Base interactions energy: -556.113 where: short stacking energy: -234.045 Base-Backbone interact. energy: -0.214 local terms energy: -243.888782 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -65.558 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -935.853392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.853392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.653392 (E_RNA) where: Base-Base interactions energy: -540.324 where: short stacking energy: -217.335 Base-Backbone interact. energy: 0.334 local terms energy: -235.663087 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -894.429444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.429444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.629444 (E_RNA) where: Base-Base interactions energy: -512.091 where: short stacking energy: -214.372 Base-Backbone interact. energy: -0.167 local terms energy: -227.370847 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -885.470009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.470009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.070009 (E_RNA) where: Base-Base interactions energy: -500.951 where: short stacking energy: -207.795 Base-Backbone interact. energy: -0.473 local terms energy: -225.646607 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -805.868057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.868057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.668057 (E_RNA) where: Base-Base interactions energy: -447.305 where: short stacking energy: -174.189 Base-Backbone interact. energy: -2.023 local terms energy: -214.340434 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -734.776199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.776199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976199 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -178.556 Base-Backbone interact. energy: -0.493 local terms energy: -194.305456 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1161.540247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.540247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.140247 (E_RNA) where: Base-Base interactions energy: -699.222 where: short stacking energy: -284.413 Base-Backbone interact. energy: -1.376 local terms energy: -293.542213 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -75.384 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1091.398213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.398213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.398213 (E_RNA) where: Base-Base interactions energy: -651.137 where: short stacking energy: -258.791 Base-Backbone interact. energy: -0.199 local terms energy: -269.062836 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -60.091 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -71.062 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1022.719160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.719160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.519160 (E_RNA) where: Base-Base interactions energy: -608.159 where: short stacking energy: -270.357 Base-Backbone interact. energy: -0.976 local terms energy: -280.384404 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -81.275 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1002.880057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.880057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.880057 (E_RNA) where: Base-Base interactions energy: -581.226 where: short stacking energy: -243.586 Base-Backbone interact. energy: -0.813 local terms energy: -258.841241 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -64.860 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -926.756779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.756779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.156779 (E_RNA) where: Base-Base interactions energy: -527.409 where: short stacking energy: -209.613 Base-Backbone interact. energy: -0.932 local terms energy: -232.815930 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -895.544540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.544540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.744540 (E_RNA) where: Base-Base interactions energy: -512.684 where: short stacking energy: -210.682 Base-Backbone interact. energy: 0.041 local terms energy: -246.102208 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -889.923710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.923710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.523710 (E_RNA) where: Base-Base interactions energy: -531.185 where: short stacking energy: -222.420 Base-Backbone interact. energy: -0.714 local terms energy: -208.624070 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -857.307206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.307206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.107206 (E_RNA) where: Base-Base interactions energy: -487.256 where: short stacking energy: -187.627 Base-Backbone interact. energy: -0.797 local terms energy: -209.053641 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -802.453451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.453451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.053451 (E_RNA) where: Base-Base interactions energy: -434.113 where: short stacking energy: -170.115 Base-Backbone interact. energy: -1.257 local terms energy: -226.683656 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -736.864727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.864727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.664727 (E_RNA) where: Base-Base interactions energy: -405.352 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.684 local terms energy: -206.628366 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: -124.200 (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: 51 Temperature: 0.900000 Total energy: -1138.885761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.885761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.485761 (E_RNA) where: Base-Base interactions energy: -683.353 where: short stacking energy: -286.109 Base-Backbone interact. energy: 0.039 local terms energy: -288.171421 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -79.201 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1119.376798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.376798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.376798 (E_RNA) where: Base-Base interactions energy: -664.002 where: short stacking energy: -261.267 Base-Backbone interact. energy: -1.295 local terms energy: -283.079750 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -68.291 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -71.747 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1050.923621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.923621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.523621 (E_RNA) where: Base-Base interactions energy: -636.046 where: short stacking energy: -272.034 Base-Backbone interact. energy: 1.210 local terms energy: -284.687616 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1016.045709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.045709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.245709 (E_RNA) where: Base-Base interactions energy: -589.810 where: short stacking energy: -254.490 Base-Backbone interact. energy: -1.411 local terms energy: -270.024981 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -60.913 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -955.474514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.474514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.074514 (E_RNA) where: Base-Base interactions energy: -558.640 where: short stacking energy: -229.169 Base-Backbone interact. energy: -2.817 local terms energy: -226.617738 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -944.816441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.816441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.216441 (E_RNA) where: Base-Base interactions energy: -550.124 where: short stacking energy: -234.526 Base-Backbone interact. energy: -0.730 local terms energy: -228.362299 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -864.760502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.760502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.360502 (E_RNA) where: Base-Base interactions energy: -518.438 where: short stacking energy: -218.754 Base-Backbone interact. energy: -0.303 local terms energy: -214.619779 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -869.342872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.342872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.542872 (E_RNA) where: Base-Base interactions energy: -500.975 where: short stacking energy: -194.244 Base-Backbone interact. energy: -0.012 local terms energy: -213.556044 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -796.029068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.029068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.829068 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -201.360 Base-Backbone interact. energy: -0.282 local terms energy: -218.300004 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -719.159717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.159717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759717 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -149.355 Base-Backbone interact. energy: -1.159 local terms energy: -213.446193 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1143.406357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.406357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.406357 (E_RNA) where: Base-Base interactions energy: -680.910 where: short stacking energy: -276.014 Base-Backbone interact. energy: -1.320 local terms energy: -290.175646 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: -171.000 (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: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1127.321578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.321578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.921578 (E_RNA) where: Base-Base interactions energy: -679.213 where: short stacking energy: -275.983 Base-Backbone interact. energy: 0.175 local terms energy: -280.883625 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -66.425 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -80.333 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1037.242736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.242736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.042736 (E_RNA) where: Base-Base interactions energy: -628.893 where: short stacking energy: -259.850 Base-Backbone interact. energy: -1.022 local terms energy: -274.127612 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -74.774 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1012.075588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.075588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.675588 (E_RNA) where: Base-Base interactions energy: -587.352 where: short stacking energy: -251.812 Base-Backbone interact. energy: 0.950 local terms energy: -258.273224 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -976.261602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.261602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.861602 (E_RNA) where: Base-Base interactions energy: -564.676 where: short stacking energy: -243.020 Base-Backbone interact. energy: 0.155 local terms energy: -244.340861 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -67.409 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -926.122508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.122508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.322508 (E_RNA) where: Base-Base interactions energy: -528.313 where: short stacking energy: -220.303 Base-Backbone interact. energy: 0.435 local terms energy: -234.445045 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -895.332733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.332733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.932733 (E_RNA) where: Base-Base interactions energy: -505.059 where: short stacking energy: -205.595 Base-Backbone interact. energy: -1.086 local terms energy: -221.787039 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -878.874353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.874353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.474353 (E_RNA) where: Base-Base interactions energy: -513.316 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.911 local terms energy: -233.247055 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -832.290858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.290858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.890858 (E_RNA) where: Base-Base interactions energy: -479.422 where: short stacking energy: -214.352 Base-Backbone interact. energy: -0.541 local terms energy: -211.927664 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -685.879510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.879510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879510 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.509 local terms energy: -190.878620 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1117.362404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.362404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.562404 (E_RNA) where: Base-Base interactions energy: -665.277 where: short stacking energy: -274.541 Base-Backbone interact. energy: -2.729 local terms energy: -276.556495 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -68.130 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1134.559539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.559539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.159539 (E_RNA) where: Base-Base interactions energy: -669.873 where: short stacking energy: -274.398 Base-Backbone interact. energy: -0.160 local terms energy: -297.126840 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -81.826 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1056.123365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.123365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.923365 (E_RNA) where: Base-Base interactions energy: -633.767 where: short stacking energy: -255.159 Base-Backbone interact. energy: 0.677 local terms energy: -289.833210 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -80.372 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1014.298565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.298565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.898565 (E_RNA) where: Base-Base interactions energy: -599.835 where: short stacking energy: -244.534 Base-Backbone interact. energy: 0.835 local terms energy: -256.897987 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -963.939696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.939696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.139696 (E_RNA) where: Base-Base interactions energy: -541.441 where: short stacking energy: -232.659 Base-Backbone interact. energy: -1.601 local terms energy: -257.097818 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -929.629926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.629926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.229926 (E_RNA) where: Base-Base interactions energy: -527.929 where: short stacking energy: -220.068 Base-Backbone interact. energy: -1.333 local terms energy: -232.967561 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -922.288822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.288822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.488822 (E_RNA) where: Base-Base interactions energy: -548.089 where: short stacking energy: -225.399 Base-Backbone interact. energy: -1.148 local terms energy: -209.251753 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -839.546698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.546698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.546698 (E_RNA) where: Base-Base interactions energy: -483.201 where: short stacking energy: -195.306 Base-Backbone interact. energy: 2.573 local terms energy: -214.919019 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -798.607583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.607583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.607583 (E_RNA) where: Base-Base interactions energy: -458.652 where: short stacking energy: -194.497 Base-Backbone interact. energy: -0.920 local terms energy: -204.035483 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -712.195801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.195801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.395801 (E_RNA) where: Base-Base interactions energy: -380.034 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.196 local terms energy: -204.165603 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1169.735759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.735759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.135759 (E_RNA) where: Base-Base interactions energy: -692.838 where: short stacking energy: -288.397 Base-Backbone interact. energy: -1.037 local terms energy: -310.260178 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -47.460 tors. eta vs tors. theta energy: -83.740 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1101.686561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.686561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.486561 (E_RNA) where: Base-Base interactions energy: -654.818 where: short stacking energy: -285.987 Base-Backbone interact. energy: -0.512 local terms energy: -277.156282 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -74.694 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1008.926913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.926913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.526913 (E_RNA) where: Base-Base interactions energy: -591.825 where: short stacking energy: -250.602 Base-Backbone interact. energy: -2.431 local terms energy: -256.270305 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1001.339114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.339114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.939114 (E_RNA) where: Base-Base interactions energy: -592.265 where: short stacking energy: -244.690 Base-Backbone interact. energy: -0.389 local terms energy: -277.285176 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -62.687 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -72.293 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -947.397087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.397087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.597087 (E_RNA) where: Base-Base interactions energy: -540.446 where: short stacking energy: -219.567 Base-Backbone interact. energy: 0.580 local terms energy: -243.731583 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -961.631502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.631502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.231502 (E_RNA) where: Base-Base interactions energy: -562.733 where: short stacking energy: -232.367 Base-Backbone interact. energy: -0.052 local terms energy: -231.446558 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -62.466 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -902.936200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.936200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.936200 (E_RNA) where: Base-Base interactions energy: -512.046 where: short stacking energy: -209.334 Base-Backbone interact. energy: -0.987 local terms energy: -227.902483 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -800.569142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.569142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.569142 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -183.691 Base-Backbone interact. energy: -1.309 local terms energy: -224.858975 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -791.272134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.272134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.072134 (E_RNA) where: Base-Base interactions energy: -449.133 where: short stacking energy: -195.213 Base-Backbone interact. energy: 0.323 local terms energy: -218.262663 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -704.379568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.379568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179568 (E_RNA) where: Base-Base interactions energy: -365.217 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.911 local terms energy: -214.051963 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: -124.200 (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: 55 Temperature: 0.900000 Total energy: -1162.439289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.439289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.039289 (E_RNA) where: Base-Base interactions energy: -690.163 where: short stacking energy: -285.064 Base-Backbone interact. energy: -0.691 local terms energy: -304.184620 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -81.619 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1084.011065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.011065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.811065 (E_RNA) where: Base-Base interactions energy: -640.309 where: short stacking energy: -255.799 Base-Backbone interact. energy: -0.819 local terms energy: -273.683294 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1016.963661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.963661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.163661 (E_RNA) where: Base-Base interactions energy: -612.875 where: short stacking energy: -238.004 Base-Backbone interact. energy: 5.968 local terms energy: -246.256651 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1022.136160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.136160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.336160 (E_RNA) where: Base-Base interactions energy: -617.015 where: short stacking energy: -254.743 Base-Backbone interact. energy: -1.094 local terms energy: -276.226714 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -71.942 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -949.241738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.241738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.441738 (E_RNA) where: Base-Base interactions energy: -529.584 where: short stacking energy: -229.993 Base-Backbone interact. energy: -3.111 local terms energy: -252.746035 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -982.411382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.411382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.011382 (E_RNA) where: Base-Base interactions energy: -564.961 where: short stacking energy: -242.973 Base-Backbone interact. energy: -2.393 local terms energy: -247.657953 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -914.369641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.369641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.369641 (E_RNA) where: Base-Base interactions energy: -511.320 where: short stacking energy: -214.256 Base-Backbone interact. energy: 1.807 local terms energy: -242.857109 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -814.279836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.279836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.279836 (E_RNA) where: Base-Base interactions energy: -449.330 where: short stacking energy: -179.925 Base-Backbone interact. energy: -1.768 local terms energy: -219.181742 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -788.976438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.976438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.176438 (E_RNA) where: Base-Base interactions energy: -443.071 where: short stacking energy: -178.930 Base-Backbone interact. energy: -2.865 local terms energy: -215.239734 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -705.041239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.041239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.241239 (E_RNA) where: Base-Base interactions energy: -390.207 where: short stacking energy: -152.166 Base-Backbone interact. energy: 5.984 local terms energy: -193.018816 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1096.980692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.980692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.980692 (E_RNA) where: Base-Base interactions energy: -644.545 where: short stacking energy: -259.814 Base-Backbone interact. energy: -0.725 local terms energy: -280.710990 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: -171.000 (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: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1123.891924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.891924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.291924 (E_RNA) where: Base-Base interactions energy: -664.862 where: short stacking energy: -271.394 Base-Backbone interact. energy: -1.717 local terms energy: -291.713247 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -79.902 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1040.183813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.183813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.383813 (E_RNA) where: Base-Base interactions energy: -635.595 where: short stacking energy: -274.967 Base-Backbone interact. energy: 0.405 local terms energy: -277.193610 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -78.250 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1001.116735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.116735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.516735 (E_RNA) where: Base-Base interactions energy: -588.790 where: short stacking energy: -232.463 Base-Backbone interact. energy: 4.126 local terms energy: -259.853429 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -55.516 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1036.563686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.563686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.563686 (E_RNA) where: Base-Base interactions energy: -603.220 where: short stacking energy: -260.573 Base-Backbone interact. energy: -1.415 local terms energy: -269.928883 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -72.303 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -920.937563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.937563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.937563 (E_RNA) where: Base-Base interactions energy: -514.007 where: short stacking energy: -217.669 Base-Backbone interact. energy: -1.510 local terms energy: -243.420686 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -891.160963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.160963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.160963 (E_RNA) where: Base-Base interactions energy: -514.030 where: short stacking energy: -208.490 Base-Backbone interact. energy: -1.997 local terms energy: -204.134518 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -849.452711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.452711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.652711 (E_RNA) where: Base-Base interactions energy: -469.605 where: short stacking energy: -186.331 Base-Backbone interact. energy: 8.398 local terms energy: -224.446393 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -794.288114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.288114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.488114 (E_RNA) where: Base-Base interactions energy: -460.790 where: short stacking energy: -188.621 Base-Backbone interact. energy: -0.356 local terms energy: -205.342722 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -751.407122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.407122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.607122 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -176.387 Base-Backbone interact. energy: 1.051 local terms energy: -187.930301 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1105.419719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.419719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.019719 (E_RNA) where: Base-Base interactions energy: -654.136 where: short stacking energy: -263.629 Base-Backbone interact. energy: -2.095 local terms energy: -281.789268 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -73.036 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1127.166590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.166590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.766590 (E_RNA) where: Base-Base interactions energy: -674.596 where: short stacking energy: -269.124 Base-Backbone interact. energy: -0.734 local terms energy: -284.435910 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -74.732 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1068.156468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.156468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.356468 (E_RNA) where: Base-Base interactions energy: -666.365 where: short stacking energy: -278.972 Base-Backbone interact. energy: -1.434 local terms energy: -272.557493 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -81.914 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1069.868679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.868679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.068679 (E_RNA) where: Base-Base interactions energy: -619.984 where: short stacking energy: -269.727 Base-Backbone interact. energy: -1.797 local terms energy: -284.288133 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -76.506 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -978.291615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.291615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.891615 (E_RNA) where: Base-Base interactions energy: -564.614 where: short stacking energy: -224.382 Base-Backbone interact. energy: -1.330 local terms energy: -244.947699 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -943.892159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.892159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.092159 (E_RNA) where: Base-Base interactions energy: -552.764 where: short stacking energy: -220.188 Base-Backbone interact. energy: -1.246 local terms energy: -217.082452 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -908.583222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.583222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.783222 (E_RNA) where: Base-Base interactions energy: -508.777 where: short stacking energy: -205.732 Base-Backbone interact. energy: -1.219 local terms energy: -234.786837 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -877.222329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.222329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.222329 (E_RNA) where: Base-Base interactions energy: -500.501 where: short stacking energy: -205.720 Base-Backbone interact. energy: -0.836 local terms energy: -213.885294 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -800.936706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.936706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.536706 (E_RNA) where: Base-Base interactions energy: -459.146 where: short stacking energy: -183.298 Base-Backbone interact. energy: 0.271 local terms energy: -219.661815 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -717.749450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.749450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.549450 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -158.585 Base-Backbone interact. energy: 2.321 local terms energy: -199.532437 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: -124.200 (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: 58 Temperature: 0.900000 Total energy: -1150.742663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.742663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.942663 (E_RNA) where: Base-Base interactions energy: -688.287 where: short stacking energy: -289.482 Base-Backbone interact. energy: -0.325 local terms energy: -298.330680 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -68.308 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -79.084 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1091.423206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.423206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.623206 (E_RNA) where: Base-Base interactions energy: -642.840 where: short stacking energy: -269.290 Base-Backbone interact. energy: -0.616 local terms energy: -284.167894 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -76.113 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1055.093027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.093027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.293027 (E_RNA) where: Base-Base interactions energy: -657.827 where: short stacking energy: -265.153 Base-Backbone interact. energy: -1.405 local terms energy: -268.060726 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -75.158 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1057.968240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.968240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.568240 (E_RNA) where: Base-Base interactions energy: -613.382 where: short stacking energy: -254.149 Base-Backbone interact. energy: -1.034 local terms energy: -276.152028 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -79.947 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1008.138712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.138712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.338712 (E_RNA) where: Base-Base interactions energy: -594.659 where: short stacking energy: -241.522 Base-Backbone interact. energy: 4.291 local terms energy: -253.970175 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -926.112580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.112580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.712580 (E_RNA) where: Base-Base interactions energy: -515.112 where: short stacking energy: -222.213 Base-Backbone interact. energy: -1.537 local terms energy: -242.063694 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -890.767396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.767396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.167396 (E_RNA) where: Base-Base interactions energy: -505.860 where: short stacking energy: -202.353 Base-Backbone interact. energy: -0.523 local terms energy: -218.783983 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -899.859531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.859531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.659531 (E_RNA) where: Base-Base interactions energy: -517.909 where: short stacking energy: -207.037 Base-Backbone interact. energy: 4.281 local terms energy: -226.031397 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -827.856222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.856222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.056222 (E_RNA) where: Base-Base interactions energy: -496.360 where: short stacking energy: -183.332 Base-Backbone interact. energy: -2.490 local terms energy: -201.206118 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -716.461722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.461722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261722 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -157.692 Base-Backbone interact. energy: -1.178 local terms energy: -205.214771 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: -124.200 (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: 59 Temperature: 0.900000 Total energy: -1132.728882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.728882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.128882 (E_RNA) where: Base-Base interactions energy: -663.738 where: short stacking energy: -260.694 Base-Backbone interact. energy: -1.492 local terms energy: -301.898815 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1079.262786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.262786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.662786 (E_RNA) where: Base-Base interactions energy: -640.750 where: short stacking energy: -262.948 Base-Backbone interact. energy: 0.569 local terms energy: -273.481630 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1060.448378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.448378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.448378 (E_RNA) where: Base-Base interactions energy: -655.129 where: short stacking energy: -260.106 Base-Backbone interact. energy: -1.749 local terms energy: -277.570236 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -76.706 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1055.436851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.436851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.636851 (E_RNA) where: Base-Base interactions energy: -626.570 where: short stacking energy: -261.373 Base-Backbone interact. energy: -1.475 local terms energy: -254.591689 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -69.478 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -980.354747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.354747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.354747 (E_RNA) where: Base-Base interactions energy: -564.907 where: short stacking energy: -230.418 Base-Backbone interact. energy: -2.405 local terms energy: -251.042896 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -63.169 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -951.954625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.954625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.554625 (E_RNA) where: Base-Base interactions energy: -540.353 where: short stacking energy: -225.761 Base-Backbone interact. energy: -1.126 local terms energy: -243.075566 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -53.989 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -906.026650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.026650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.226650 (E_RNA) where: Base-Base interactions energy: -494.945 where: short stacking energy: -199.926 Base-Backbone interact. energy: -0.428 local terms energy: -246.853895 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -44.050 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -885.940819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.940819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.740819 (E_RNA) where: Base-Base interactions energy: -495.800 where: short stacking energy: -206.187 Base-Backbone interact. energy: 1.368 local terms energy: -231.309021 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -784.712485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.712485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.912485 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -188.402 Base-Backbone interact. energy: -0.778 local terms energy: -216.292682 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -698.835530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.835530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.835530 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -154.681 Base-Backbone interact. energy: -1.252 local terms energy: -173.940377 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1157.267663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.267663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.267663 (E_RNA) where: Base-Base interactions energy: -686.685 where: short stacking energy: -295.957 Base-Backbone interact. energy: -0.215 local terms energy: -308.367669 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -65.936 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -81.868 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1088.864156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.864156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.064156 (E_RNA) where: Base-Base interactions energy: -642.671 where: short stacking energy: -275.079 Base-Backbone interact. energy: 0.143 local terms energy: -282.536392 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -72.164 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1071.726439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.726439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.926439 (E_RNA) where: Base-Base interactions energy: -656.656 where: short stacking energy: -267.233 Base-Backbone interact. energy: -1.241 local terms energy: -286.029431 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -83.774 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1065.400801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.400801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.200801 (E_RNA) where: Base-Base interactions energy: -637.480 where: short stacking energy: -244.562 Base-Backbone interact. energy: -0.745 local terms energy: -257.976708 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -989.580794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.580794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.780794 (E_RNA) where: Base-Base interactions energy: -578.344 where: short stacking energy: -228.626 Base-Backbone interact. energy: 0.079 local terms energy: -238.515488 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -968.507987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.507987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.707987 (E_RNA) where: Base-Base interactions energy: -564.309 where: short stacking energy: -222.984 Base-Backbone interact. energy: -1.272 local terms energy: -239.127448 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -870.728273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.728273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.928273 (E_RNA) where: Base-Base interactions energy: -489.376 where: short stacking energy: -198.559 Base-Backbone interact. energy: -0.541 local terms energy: -217.011667 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -877.566603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.566603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.966603 (E_RNA) where: Base-Base interactions energy: -504.037 where: short stacking energy: -195.891 Base-Backbone interact. energy: -1.096 local terms energy: -215.834147 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -830.711280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.711280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.111280 (E_RNA) where: Base-Base interactions energy: -489.126 where: short stacking energy: -211.652 Base-Backbone interact. energy: -0.765 local terms energy: -211.220367 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -719.252773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.252773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.052773 (E_RNA) where: Base-Base interactions energy: -398.531 where: short stacking energy: -170.449 Base-Backbone interact. energy: 2.857 local terms energy: -190.379046 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1143.280411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.280411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.680411 (E_RNA) where: Base-Base interactions energy: -679.435 where: short stacking energy: -289.546 Base-Backbone interact. energy: -0.993 local terms energy: -297.252671 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -82.899 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1099.348230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.348230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.948230 (E_RNA) where: Base-Base interactions energy: -638.930 where: short stacking energy: -279.740 Base-Backbone interact. energy: -0.987 local terms energy: -292.031076 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -79.778 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1061.615195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.615195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.415195 (E_RNA) where: Base-Base interactions energy: -649.407 where: short stacking energy: -270.383 Base-Backbone interact. energy: -1.267 local terms energy: -286.740478 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -62.102 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -73.676 Dist. restrs. and SS energy: -124.200 (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: 61 Temperature: 1.050000 Total energy: -1024.623563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.623563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.023563 (E_RNA) where: Base-Base interactions energy: -585.518 where: short stacking energy: -243.396 Base-Backbone interact. energy: -1.270 local terms energy: -272.235254 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -72.248 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1057.509066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.509066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.709066 (E_RNA) where: Base-Base interactions energy: -612.928 where: short stacking energy: -259.906 Base-Backbone interact. energy: -1.414 local terms energy: -270.367259 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -78.746 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -921.343352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.343352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.943352 (E_RNA) where: Base-Base interactions energy: -521.100 where: short stacking energy: -221.980 Base-Backbone interact. energy: 2.193 local terms energy: -235.035917 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -930.678832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.678832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.278832 (E_RNA) where: Base-Base interactions energy: -545.129 where: short stacking energy: -216.688 Base-Backbone interact. energy: -0.428 local terms energy: -226.722027 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -846.452568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.452568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.852568 (E_RNA) where: Base-Base interactions energy: -496.056 where: short stacking energy: -216.668 Base-Backbone interact. energy: -1.105 local terms energy: -219.692410 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -858.683541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.683541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.083541 (E_RNA) where: Base-Base interactions energy: -492.063 where: short stacking energy: -191.864 Base-Backbone interact. energy: 0.057 local terms energy: -201.077350 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -808.757354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.757354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.357354 (E_RNA) where: Base-Base interactions energy: -468.685 where: short stacking energy: -181.319 Base-Backbone interact. energy: 0.944 local terms energy: -191.616573 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1099.319059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.319059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.719059 (E_RNA) where: Base-Base interactions energy: -652.775 where: short stacking energy: -266.690 Base-Backbone interact. energy: -0.834 local terms energy: -280.110404 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -68.964 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1131.082779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.082779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.682779 (E_RNA) where: Base-Base interactions energy: -686.416 where: short stacking energy: -276.933 Base-Backbone interact. energy: -0.604 local terms energy: -276.662723 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -77.474 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1072.860565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.860565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.060565 (E_RNA) where: Base-Base interactions energy: -639.901 where: short stacking energy: -266.475 Base-Backbone interact. energy: -1.597 local terms energy: -303.562583 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -79.468 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1048.595753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.595753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.795753 (E_RNA) where: Base-Base interactions energy: -610.004 where: short stacking energy: -258.065 Base-Backbone interact. energy: -0.171 local terms energy: -274.620972 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -76.478 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1027.587610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.587610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.387610 (E_RNA) where: Base-Base interactions energy: -591.407 where: short stacking energy: -248.463 Base-Backbone interact. energy: -3.516 local terms energy: -263.464131 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -63.081 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -909.478108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.478108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.278108 (E_RNA) where: Base-Base interactions energy: -524.649 where: short stacking energy: -220.864 Base-Backbone interact. energy: -1.421 local terms energy: -214.208073 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -825.946244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.946244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.146244 (E_RNA) where: Base-Base interactions energy: -477.799 where: short stacking energy: -197.592 Base-Backbone interact. energy: -1.024 local terms energy: -219.323392 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -901.997124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.997124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.197124 (E_RNA) where: Base-Base interactions energy: -521.018 where: short stacking energy: -214.913 Base-Backbone interact. energy: -2.677 local terms energy: -214.501911 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -870.938643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.938643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.938643 (E_RNA) where: Base-Base interactions energy: -464.943 where: short stacking energy: -192.695 Base-Backbone interact. energy: -1.917 local terms energy: -242.077875 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -816.738095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.738095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.338095 (E_RNA) where: Base-Base interactions energy: -455.592 where: short stacking energy: -171.920 Base-Backbone interact. energy: 0.876 local terms energy: -212.621498 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1113.545015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.545015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.945015 (E_RNA) where: Base-Base interactions energy: -659.420 where: short stacking energy: -281.683 Base-Backbone interact. energy: 0.081 local terms energy: -288.606389 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1132.858565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.858565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.858565 (E_RNA) where: Base-Base interactions energy: -666.806 where: short stacking energy: -269.564 Base-Backbone interact. energy: -0.340 local terms energy: -303.712823 where: bonds (distance) C4'-P energy: -62.833 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -48.055 tors. eta vs tors. theta energy: -81.349 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1058.410125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.410125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.610125 (E_RNA) where: Base-Base interactions energy: -639.541 where: short stacking energy: -267.665 Base-Backbone interact. energy: -1.689 local terms energy: -289.380546 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1048.685396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.685396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.485396 (E_RNA) where: Base-Base interactions energy: -623.331 where: short stacking energy: -247.552 Base-Backbone interact. energy: -0.898 local terms energy: -255.256245 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1017.994672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.994672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.994672 (E_RNA) where: Base-Base interactions energy: -583.685 where: short stacking energy: -244.415 Base-Backbone interact. energy: -0.192 local terms energy: -272.117363 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -68.829 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -915.155641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.155641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.355641 (E_RNA) where: Base-Base interactions energy: -518.173 where: short stacking energy: -219.698 Base-Backbone interact. energy: 1.542 local terms energy: -234.725376 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -886.059889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.059889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.059889 (E_RNA) where: Base-Base interactions energy: -513.789 where: short stacking energy: -224.071 Base-Backbone interact. energy: 0.703 local terms energy: -237.973444 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -934.985718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.985718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.985718 (E_RNA) where: Base-Base interactions energy: -533.129 where: short stacking energy: -212.072 Base-Backbone interact. energy: -0.474 local terms energy: -230.382943 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -883.051974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.051974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.851974 (E_RNA) where: Base-Base interactions energy: -513.001 where: short stacking energy: -202.965 Base-Backbone interact. energy: -0.766 local terms energy: -209.084871 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -833.093073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.093073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.693073 (E_RNA) where: Base-Base interactions energy: -482.776 where: short stacking energy: -200.433 Base-Backbone interact. energy: -0.231 local terms energy: -200.686313 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1148.476113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.476113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.076113 (E_RNA) where: Base-Base interactions energy: -679.667 where: short stacking energy: -279.281 Base-Backbone interact. energy: -0.891 local terms energy: -300.518951 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -62.294 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -84.360 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1080.426559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.426559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.826559 (E_RNA) where: Base-Base interactions energy: -651.988 where: short stacking energy: -258.490 Base-Backbone interact. energy: 5.206 local terms energy: -268.045027 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -65.583 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -66.549 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1076.936672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.936672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.536672 (E_RNA) where: Base-Base interactions energy: -624.822 where: short stacking energy: -267.436 Base-Backbone interact. energy: -1.493 local terms energy: -283.221170 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -74.285 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1014.184221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.184221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.584221 (E_RNA) where: Base-Base interactions energy: -618.062 where: short stacking energy: -242.083 Base-Backbone interact. energy: -1.278 local terms energy: -265.244427 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1030.467544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.467544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.267544 (E_RNA) where: Base-Base interactions energy: -603.014 where: short stacking energy: -253.995 Base-Backbone interact. energy: -0.095 local terms energy: -267.158539 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -919.319102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.319102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.519102 (E_RNA) where: Base-Base interactions energy: -530.288 where: short stacking energy: -210.737 Base-Backbone interact. energy: 1.619 local terms energy: -235.850124 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -53.322 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -947.419139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.419139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.619139 (E_RNA) where: Base-Base interactions energy: -553.344 where: short stacking energy: -214.091 Base-Backbone interact. energy: -0.614 local terms energy: -220.661599 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -56.273 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -841.089262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.089262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.089262 (E_RNA) where: Base-Base interactions energy: -472.807 where: short stacking energy: -189.705 Base-Backbone interact. energy: 0.489 local terms energy: -233.771302 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -884.146387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.146387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.346387 (E_RNA) where: Base-Base interactions energy: -514.125 where: short stacking energy: -197.635 Base-Backbone interact. energy: -3.989 local terms energy: -202.232444 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -835.493864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.493864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.693864 (E_RNA) where: Base-Base interactions energy: -492.460 where: short stacking energy: -196.340 Base-Backbone interact. energy: -2.129 local terms energy: -177.104456 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1149.985894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.985894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.585894 (E_RNA) where: Base-Base interactions energy: -684.707 where: short stacking energy: -271.845 Base-Backbone interact. energy: -0.245 local terms energy: -297.633651 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -81.031 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1107.055701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.055701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.055701 (E_RNA) where: Base-Base interactions energy: -656.021 where: short stacking energy: -272.588 Base-Backbone interact. energy: -0.729 local terms energy: -279.305832 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -59.418 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1070.840770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.840770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.440770 (E_RNA) where: Base-Base interactions energy: -632.030 where: short stacking energy: -252.919 Base-Backbone interact. energy: -1.184 local terms energy: -270.226235 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -69.670 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1035.826350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.826350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.026350 (E_RNA) where: Base-Base interactions energy: -603.022 where: short stacking energy: -258.081 Base-Backbone interact. energy: -1.074 local terms energy: -267.930404 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1012.902397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.902397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.102397 (E_RNA) where: Base-Base interactions energy: -616.701 where: short stacking energy: -261.022 Base-Backbone interact. energy: 0.896 local terms energy: -269.297327 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -935.209638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.209638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.609638 (E_RNA) where: Base-Base interactions energy: -522.537 where: short stacking energy: -220.448 Base-Backbone interact. energy: -0.202 local terms energy: -246.871023 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -931.619262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.619262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.619262 (E_RNA) where: Base-Base interactions energy: -527.995 where: short stacking energy: -223.443 Base-Backbone interact. energy: -0.700 local terms energy: -231.924383 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -887.559219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.559219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.359219 (E_RNA) where: Base-Base interactions energy: -507.065 where: short stacking energy: -215.736 Base-Backbone interact. energy: 0.758 local terms energy: -221.052476 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -820.069007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.069007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.069007 (E_RNA) where: Base-Base interactions energy: -462.771 where: short stacking energy: -197.869 Base-Backbone interact. energy: 2.754 local terms energy: -225.052209 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -860.475496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.475496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.475496 (E_RNA) where: Base-Base interactions energy: -470.061 where: short stacking energy: -187.151 Base-Backbone interact. energy: -1.486 local terms energy: -217.927827 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1151.473410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.473410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.873410 (E_RNA) where: Base-Base interactions energy: -691.488 where: short stacking energy: -290.396 Base-Backbone interact. energy: -0.077 local terms energy: -294.309100 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -81.321 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1132.090404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.090404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.090404 (E_RNA) where: Base-Base interactions energy: -678.554 where: short stacking energy: -272.287 Base-Backbone interact. energy: 1.342 local terms energy: -283.877548 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -75.234 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1056.871784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.871784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.271784 (E_RNA) where: Base-Base interactions energy: -623.289 where: short stacking energy: -248.159 Base-Backbone interact. energy: -0.078 local terms energy: -267.904295 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1052.469480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.469480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.669480 (E_RNA) where: Base-Base interactions energy: -598.017 where: short stacking energy: -255.103 Base-Backbone interact. energy: -2.078 local terms energy: -288.574604 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -65.827 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -76.559 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1037.826293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.826293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.226293 (E_RNA) where: Base-Base interactions energy: -629.037 where: short stacking energy: -262.449 Base-Backbone interact. energy: -0.718 local terms energy: -278.470607 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -955.170095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.170095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.370095 (E_RNA) where: Base-Base interactions energy: -559.614 where: short stacking energy: -222.036 Base-Backbone interact. energy: -1.148 local terms energy: -230.608149 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -982.570605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.570605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.770605 (E_RNA) where: Base-Base interactions energy: -566.913 where: short stacking energy: -226.330 Base-Backbone interact. energy: -1.440 local terms energy: -241.416902 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -908.116137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.116137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.916137 (E_RNA) where: Base-Base interactions energy: -533.683 where: short stacking energy: -221.252 Base-Backbone interact. energy: -2.741 local terms energy: -211.491980 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -854.306252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.306252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.906252 (E_RNA) where: Base-Base interactions energy: -478.161 where: short stacking energy: -198.093 Base-Backbone interact. energy: -0.732 local terms energy: -217.013796 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -748.236499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.236499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.036499 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -166.921 Base-Backbone interact. energy: 0.147 local terms energy: -193.898683 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1153.085738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.085738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.085738 (E_RNA) where: Base-Base interactions energy: -682.228 where: short stacking energy: -281.207 Base-Backbone interact. energy: -0.978 local terms energy: -307.880238 where: bonds (distance) C4'-P energy: -57.688 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -48.690 tors. eta vs tors. theta energy: -73.034 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1140.973947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.973947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.973947 (E_RNA) where: Base-Base interactions energy: -699.167 where: short stacking energy: -281.946 Base-Backbone interact. energy: -0.534 local terms energy: -270.272468 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1062.968154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.968154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.168154 (E_RNA) where: Base-Base interactions energy: -644.188 where: short stacking energy: -235.573 Base-Backbone interact. energy: 0.920 local terms energy: -255.899647 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1068.109496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.109496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.109496 (E_RNA) where: Base-Base interactions energy: -625.228 where: short stacking energy: -254.023 Base-Backbone interact. energy: -0.723 local terms energy: -280.158965 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1011.045523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.045523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.445523 (E_RNA) where: Base-Base interactions energy: -605.040 where: short stacking energy: -245.442 Base-Backbone interact. energy: -1.782 local terms energy: -274.623491 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1001.049654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.049654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.649654 (E_RNA) where: Base-Base interactions energy: -594.804 where: short stacking energy: -240.731 Base-Backbone interact. energy: -1.528 local terms energy: -237.317372 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -69.834 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -914.321725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.321725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.321725 (E_RNA) where: Base-Base interactions energy: -542.050 where: short stacking energy: -201.545 Base-Backbone interact. energy: 0.161 local terms energy: -210.432626 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -905.400521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.400521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.600521 (E_RNA) where: Base-Base interactions energy: -524.886 where: short stacking energy: -210.928 Base-Backbone interact. energy: 2.764 local terms energy: -219.479028 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -891.694787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.694787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.094787 (E_RNA) where: Base-Base interactions energy: -510.942 where: short stacking energy: -209.251 Base-Backbone interact. energy: -0.898 local terms energy: -214.254446 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -718.756031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.756031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956031 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -156.186 Base-Backbone interact. energy: -1.094 local terms energy: -201.620254 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1159.593358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.593358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.993358 (E_RNA) where: Base-Base interactions energy: -688.971 where: short stacking energy: -279.887 Base-Backbone interact. energy: -1.090 local terms energy: -303.931584 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -61.592 flat angles P-C4'-P energy: -47.401 tors. eta vs tors. theta energy: -78.878 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1124.750930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.750930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.950930 (E_RNA) where: Base-Base interactions energy: -673.889 where: short stacking energy: -281.087 Base-Backbone interact. energy: -0.830 local terms energy: -277.232014 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -78.061 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1066.295576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.295576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.495576 (E_RNA) where: Base-Base interactions energy: -638.678 where: short stacking energy: -250.210 Base-Backbone interact. energy: 0.949 local terms energy: -264.766710 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -58.284 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1042.790837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.790837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.190837 (E_RNA) where: Base-Base interactions energy: -606.982 where: short stacking energy: -243.760 Base-Backbone interact. energy: 2.351 local terms energy: -272.560231 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1050.658657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.658657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.058657 (E_RNA) where: Base-Base interactions energy: -633.634 where: short stacking energy: -265.702 Base-Backbone interact. energy: -1.394 local terms energy: -286.030708 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -80.897 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1024.019407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.019407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.419407 (E_RNA) where: Base-Base interactions energy: -595.375 where: short stacking energy: -238.888 Base-Backbone interact. energy: -0.003 local terms energy: -263.040877 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -73.000 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -927.527919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.527919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.927919 (E_RNA) where: Base-Base interactions energy: -540.036 where: short stacking energy: -214.596 Base-Backbone interact. energy: 1.381 local terms energy: -223.273391 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -894.170107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.170107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.970107 (E_RNA) where: Base-Base interactions energy: -524.561 where: short stacking energy: -207.315 Base-Backbone interact. energy: 0.331 local terms energy: -209.739845 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -881.035700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.035700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.835700 (E_RNA) where: Base-Base interactions energy: -513.588 where: short stacking energy: -189.531 Base-Backbone interact. energy: 0.198 local terms energy: -198.446128 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -738.097027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.097027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097027 (E_RNA) where: Base-Base interactions energy: -388.349 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.669 local terms energy: -214.078255 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1154.478831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.478831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.878831 (E_RNA) where: Base-Base interactions energy: -703.124 where: short stacking energy: -275.210 Base-Backbone interact. energy: -0.349 local terms energy: -285.405560 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -60.788 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -81.305 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1122.170450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.170450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.370450 (E_RNA) where: Base-Base interactions energy: -668.479 where: short stacking energy: -288.311 Base-Backbone interact. energy: -1.602 local terms energy: -279.288952 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -82.920 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1063.698592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.698592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.298592 (E_RNA) where: Base-Base interactions energy: -637.983 where: short stacking energy: -250.830 Base-Backbone interact. energy: 0.962 local terms energy: -268.276965 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1061.829691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.829691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.229691 (E_RNA) where: Base-Base interactions energy: -609.552 where: short stacking energy: -262.919 Base-Backbone interact. energy: -0.643 local terms energy: -286.034615 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -69.354 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1021.075121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.075121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.275121 (E_RNA) where: Base-Base interactions energy: -613.925 where: short stacking energy: -256.612 Base-Backbone interact. energy: -1.313 local terms energy: -278.036915 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -72.427 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -940.541647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.541647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.341647 (E_RNA) where: Base-Base interactions energy: -538.358 where: short stacking energy: -212.799 Base-Backbone interact. energy: -1.601 local terms energy: -240.382620 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -965.341373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.341373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.941373 (E_RNA) where: Base-Base interactions energy: -575.489 where: short stacking energy: -215.777 Base-Backbone interact. energy: -1.538 local terms energy: -220.914022 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -902.605996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.605996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.405996 (E_RNA) where: Base-Base interactions energy: -512.426 where: short stacking energy: -207.419 Base-Backbone interact. energy: -1.326 local terms energy: -219.654213 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -864.393298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.393298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.193298 (E_RNA) where: Base-Base interactions energy: -500.961 where: short stacking energy: -203.046 Base-Backbone interact. energy: 2.687 local terms energy: -205.918621 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -845.558329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.558329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.758329 (E_RNA) where: Base-Base interactions energy: -462.813 where: short stacking energy: -182.589 Base-Backbone interact. energy: -0.463 local terms energy: -209.481902 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1139.179967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.179967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.179967 (E_RNA) where: Base-Base interactions energy: -669.314 where: short stacking energy: -274.812 Base-Backbone interact. energy: -0.548 local terms energy: -298.317916 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -81.149 Dist. restrs. and SS energy: -171.000 (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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1136.236950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.236950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.436950 (E_RNA) where: Base-Base interactions energy: -689.860 where: short stacking energy: -274.384 Base-Backbone interact. energy: -1.626 local terms energy: -280.950977 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -75.694 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1067.165844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.165844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.365844 (E_RNA) where: Base-Base interactions energy: -623.620 where: short stacking energy: -252.088 Base-Backbone interact. energy: -1.037 local terms energy: -278.709131 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1044.449155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.449155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.449155 (E_RNA) where: Base-Base interactions energy: -637.085 where: short stacking energy: -247.250 Base-Backbone interact. energy: 0.072 local terms energy: -245.435831 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1020.680986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.680986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.080986 (E_RNA) where: Base-Base interactions energy: -630.702 where: short stacking energy: -269.670 Base-Backbone interact. energy: 2.581 local terms energy: -262.959444 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -69.978 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -951.386145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.386145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.786145 (E_RNA) where: Base-Base interactions energy: -554.506 where: short stacking energy: -233.002 Base-Backbone interact. energy: 0.099 local terms energy: -231.379491 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -59.513 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -939.173581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.173581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.173581 (E_RNA) where: Base-Base interactions energy: -513.632 where: short stacking energy: -211.194 Base-Backbone interact. energy: -0.778 local terms energy: -253.763357 where: bonds (distance) C4'-P energy: -59.537 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -931.712869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.712869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.312869 (E_RNA) where: Base-Base interactions energy: -524.811 where: short stacking energy: -215.364 Base-Backbone interact. energy: -1.784 local terms energy: -237.718112 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -882.395184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.395184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.995184 (E_RNA) where: Base-Base interactions energy: -486.207 where: short stacking energy: -195.829 Base-Backbone interact. energy: 2.617 local terms energy: -231.405890 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -788.364429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.364429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.164429 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -178.557 Base-Backbone interact. energy: -0.271 local terms energy: -185.745268 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1143.253417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.253417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.253417 (E_RNA) where: Base-Base interactions energy: -664.729 where: short stacking energy: -286.744 Base-Backbone interact. energy: -1.234 local terms energy: -306.290233 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -82.613 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1093.274318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.274318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.074318 (E_RNA) where: Base-Base interactions energy: -646.336 where: short stacking energy: -281.666 Base-Backbone interact. energy: -0.923 local terms energy: -276.815591 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1111.684760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.684760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.084760 (E_RNA) where: Base-Base interactions energy: -667.221 where: short stacking energy: -267.383 Base-Backbone interact. energy: 0.601 local terms energy: -279.464533 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -80.589 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -986.879348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.879348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.079348 (E_RNA) where: Base-Base interactions energy: -580.570 where: short stacking energy: -221.696 Base-Backbone interact. energy: -2.583 local terms energy: -239.926554 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1032.781168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.781168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.981168 (E_RNA) where: Base-Base interactions energy: -643.577 where: short stacking energy: -281.735 Base-Backbone interact. energy: -0.159 local terms energy: -261.244844 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -75.519 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -967.335746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.335746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.735746 (E_RNA) where: Base-Base interactions energy: -556.812 where: short stacking energy: -223.638 Base-Backbone interact. energy: -1.758 local terms energy: -243.165376 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -898.020697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.020697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.220697 (E_RNA) where: Base-Base interactions energy: -508.039 where: short stacking energy: -202.050 Base-Backbone interact. energy: -3.500 local terms energy: -222.682475 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -911.135255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.135255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.335255 (E_RNA) where: Base-Base interactions energy: -514.303 where: short stacking energy: -219.618 Base-Backbone interact. energy: -0.233 local terms energy: -223.799905 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -885.894118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.894118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.094118 (E_RNA) where: Base-Base interactions energy: -477.423 where: short stacking energy: -188.749 Base-Backbone interact. energy: -0.936 local terms energy: -234.735251 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -801.712037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.712037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.112037 (E_RNA) where: Base-Base interactions energy: -453.197 where: short stacking energy: -162.006 Base-Backbone interact. energy: 1.172 local terms energy: -193.087123 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1136.770753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.770753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.970753 (E_RNA) where: Base-Base interactions energy: -671.584 where: short stacking energy: -291.193 Base-Backbone interact. energy: -0.333 local terms energy: -292.053353 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -79.838 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1075.572566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.572566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.572566 (E_RNA) where: Base-Base interactions energy: -639.810 where: short stacking energy: -251.834 Base-Backbone interact. energy: -1.705 local terms energy: -272.057318 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -63.095 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1124.645283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.645283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.845283 (E_RNA) where: Base-Base interactions energy: -682.427 where: short stacking energy: -277.655 Base-Backbone interact. energy: -0.268 local terms energy: -278.150742 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1016.153295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.153295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.953295 (E_RNA) where: Base-Base interactions energy: -584.919 where: short stacking energy: -245.169 Base-Backbone interact. energy: 1.126 local terms energy: -272.160858 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -70.721 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1017.477263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.477263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.077263 (E_RNA) where: Base-Base interactions energy: -625.642 where: short stacking energy: -255.512 Base-Backbone interact. energy: -0.174 local terms energy: -260.262012 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -72.577 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -998.100861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.100861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.900861 (E_RNA) where: Base-Base interactions energy: -568.911 where: short stacking energy: -229.577 Base-Backbone interact. energy: -2.240 local terms energy: -257.749912 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -63.576 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -929.438276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.438276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.638276 (E_RNA) where: Base-Base interactions energy: -523.283 where: short stacking energy: -199.818 Base-Backbone interact. energy: -1.450 local terms energy: -231.905278 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -55.892 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -874.008031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.008031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.408031 (E_RNA) where: Base-Base interactions energy: -504.196 where: short stacking energy: -191.533 Base-Backbone interact. energy: -0.421 local terms energy: -203.790797 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -904.537997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.537997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.737997 (E_RNA) where: Base-Base interactions energy: -533.804 where: short stacking energy: -210.938 Base-Backbone interact. energy: -0.338 local terms energy: -215.595927 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -839.246251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.246251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.246251 (E_RNA) where: Base-Base interactions energy: -478.628 where: short stacking energy: -189.544 Base-Backbone interact. energy: -1.387 local terms energy: -188.232100 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1147.709670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.709670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.309670 (E_RNA) where: Base-Base interactions energy: -675.046 where: short stacking energy: -287.417 Base-Backbone interact. energy: -1.076 local terms energy: -304.187421 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -86.760 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1083.424565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.424565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.624565 (E_RNA) where: Base-Base interactions energy: -640.645 where: short stacking energy: -262.778 Base-Backbone interact. energy: 0.132 local terms energy: -279.111657 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -72.911 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1101.697324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.697324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.897324 (E_RNA) where: Base-Base interactions energy: -656.333 where: short stacking energy: -278.241 Base-Backbone interact. energy: -2.126 local terms energy: -279.438610 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -75.331 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1020.906412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.906412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.106412 (E_RNA) where: Base-Base interactions energy: -602.496 where: short stacking energy: -261.241 Base-Backbone interact. energy: 0.290 local terms energy: -245.900288 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -986.528054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.528054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.728054 (E_RNA) where: Base-Base interactions energy: -596.357 where: short stacking energy: -250.711 Base-Backbone interact. energy: 0.331 local terms energy: -262.701907 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -77.607 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -970.324266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.324266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.924266 (E_RNA) where: Base-Base interactions energy: -549.269 where: short stacking energy: -234.979 Base-Backbone interact. energy: -0.015 local terms energy: -253.640508 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -62.159 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1011.952035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.952035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.152035 (E_RNA) where: Base-Base interactions energy: -594.073 where: short stacking energy: -256.329 Base-Backbone interact. energy: 0.530 local terms energy: -245.609377 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -897.098320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.098320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.298320 (E_RNA) where: Base-Base interactions energy: -509.808 where: short stacking energy: -195.145 Base-Backbone interact. energy: 0.998 local terms energy: -224.488196 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -889.651015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.651015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.851015 (E_RNA) where: Base-Base interactions energy: -517.501 where: short stacking energy: -203.055 Base-Backbone interact. energy: 8.082 local terms energy: -225.431646 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -857.020518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.020518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.820518 (E_RNA) where: Base-Base interactions energy: -472.787 where: short stacking energy: -195.508 Base-Backbone interact. energy: 1.573 local terms energy: -216.606385 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1153.127917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.127917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.727917 (E_RNA) where: Base-Base interactions energy: -686.415 where: short stacking energy: -286.355 Base-Backbone interact. energy: -0.012 local terms energy: -299.301579 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -85.046 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1079.378482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.378482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.778482 (E_RNA) where: Base-Base interactions energy: -642.959 where: short stacking energy: -252.419 Base-Backbone interact. energy: -1.003 local terms energy: -269.816369 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1113.208328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.208328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.208328 (E_RNA) where: Base-Base interactions energy: -669.357 where: short stacking energy: -281.770 Base-Backbone interact. energy: -0.365 local terms energy: -281.486660 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -80.333 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1047.306625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.306625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.106625 (E_RNA) where: Base-Base interactions energy: -625.744 where: short stacking energy: -253.934 Base-Backbone interact. energy: 0.384 local terms energy: -252.746466 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -993.692832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.692832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.892832 (E_RNA) where: Base-Base interactions energy: -603.818 where: short stacking energy: -251.457 Base-Backbone interact. energy: -0.664 local terms energy: -261.410548 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -72.046 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -992.697784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.697784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.697784 (E_RNA) where: Base-Base interactions energy: -544.220 where: short stacking energy: -211.358 Base-Backbone interact. energy: -2.349 local terms energy: -275.129353 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -992.452371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.452371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.452371 (E_RNA) where: Base-Base interactions energy: -564.934 where: short stacking energy: -235.657 Base-Backbone interact. energy: 2.480 local terms energy: -267.998879 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -72.240 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -868.341975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.341975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.141975 (E_RNA) where: Base-Base interactions energy: -501.187 where: short stacking energy: -194.083 Base-Backbone interact. energy: 4.983 local terms energy: -202.937949 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -909.904574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.904574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.304574 (E_RNA) where: Base-Base interactions energy: -523.876 where: short stacking energy: -221.144 Base-Backbone interact. energy: 3.304 local terms energy: -232.732372 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -898.480042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.480042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.680042 (E_RNA) where: Base-Base interactions energy: -492.539 where: short stacking energy: -211.298 Base-Backbone interact. energy: -1.033 local terms energy: -232.108449 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -54.323 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1154.724345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.724345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.324345 (E_RNA) where: Base-Base interactions energy: -672.428 where: short stacking energy: -292.486 Base-Backbone interact. energy: 0.318 local terms energy: -315.214966 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -69.353 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -87.662 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1111.302710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.302710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.902710 (E_RNA) where: Base-Base interactions energy: -650.824 where: short stacking energy: -266.627 Base-Backbone interact. energy: -0.998 local terms energy: -292.079904 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1075.099046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.099046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.299046 (E_RNA) where: Base-Base interactions energy: -633.740 where: short stacking energy: -249.842 Base-Backbone interact. energy: -2.479 local terms energy: -275.080525 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1002.429284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.429284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.629284 (E_RNA) where: Base-Base interactions energy: -593.688 where: short stacking energy: -249.992 Base-Backbone interact. energy: -1.129 local terms energy: -234.812285 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -975.094855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.094855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.294855 (E_RNA) where: Base-Base interactions energy: -584.858 where: short stacking energy: -247.476 Base-Backbone interact. energy: -1.237 local terms energy: -261.200676 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -65.845 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -994.422121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.422121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.822121 (E_RNA) where: Base-Base interactions energy: -573.820 where: short stacking energy: -215.591 Base-Backbone interact. energy: -1.023 local terms energy: -253.979261 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -977.440674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.440674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.240674 (E_RNA) where: Base-Base interactions energy: -568.548 where: short stacking energy: -238.295 Base-Backbone interact. energy: -1.249 local terms energy: -238.443608 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -876.215785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.215785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.615785 (E_RNA) where: Base-Base interactions energy: -509.869 where: short stacking energy: -202.403 Base-Backbone interact. energy: 1.348 local terms energy: -211.094743 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -872.754970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.754970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.154970 (E_RNA) where: Base-Base interactions energy: -496.223 where: short stacking energy: -198.611 Base-Backbone interact. energy: -0.398 local terms energy: -210.533831 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -857.023810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.023810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.023810 (E_RNA) where: Base-Base interactions energy: -471.649 where: short stacking energy: -188.344 Base-Backbone interact. energy: -1.305 local terms energy: -222.070081 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1159.979157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.979157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.379157 (E_RNA) where: Base-Base interactions energy: -694.857 where: short stacking energy: -289.160 Base-Backbone interact. energy: 1.640 local terms energy: -301.161289 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -85.760 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1106.886758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.886758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.286758 (E_RNA) where: Base-Base interactions energy: -667.465 where: short stacking energy: -264.114 Base-Backbone interact. energy: 1.450 local terms energy: -275.271892 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -63.336 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -73.009 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1062.433716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.433716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.033716 (E_RNA) where: Base-Base interactions energy: -628.446 where: short stacking energy: -265.428 Base-Backbone interact. energy: -0.382 local terms energy: -266.206260 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1008.731635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.731635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.731635 (E_RNA) where: Base-Base interactions energy: -580.621 where: short stacking energy: -232.973 Base-Backbone interact. energy: -0.760 local terms energy: -256.350505 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -62.621 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1019.653536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.653536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.453536 (E_RNA) where: Base-Base interactions energy: -596.041 where: short stacking energy: -247.115 Base-Backbone interact. energy: -1.419 local terms energy: -252.993296 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -68.223 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -959.378381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.378381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.778381 (E_RNA) where: Base-Base interactions energy: -574.033 where: short stacking energy: -242.230 Base-Backbone interact. energy: 0.798 local terms energy: -256.543183 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -73.763 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -939.810291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.810291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.410291 (E_RNA) where: Base-Base interactions energy: -545.286 where: short stacking energy: -218.142 Base-Backbone interact. energy: -2.337 local terms energy: -224.787410 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -53.079 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -887.798289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.798289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.998289 (E_RNA) where: Base-Base interactions energy: -514.806 where: short stacking energy: -205.014 Base-Backbone interact. energy: -1.856 local terms energy: -216.335452 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -882.179135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.179135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.379135 (E_RNA) where: Base-Base interactions energy: -496.885 where: short stacking energy: -201.649 Base-Backbone interact. energy: 4.595 local terms energy: -226.088998 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -863.748105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.748105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.348105 (E_RNA) where: Base-Base interactions energy: -496.750 where: short stacking energy: -206.970 Base-Backbone interact. energy: 1.958 local terms energy: -201.556679 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1158.454685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.454685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.054685 (E_RNA) where: Base-Base interactions energy: -680.244 where: short stacking energy: -285.215 Base-Backbone interact. energy: -0.549 local terms energy: -310.262098 where: bonds (distance) C4'-P energy: -60.325 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -87.679 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1115.756715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.756715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.756715 (E_RNA) where: Base-Base interactions energy: -660.873 where: short stacking energy: -265.645 Base-Backbone interact. energy: -0.696 local terms energy: -292.187964 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -65.491 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -72.561 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1047.386551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.386551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.386551 (E_RNA) where: Base-Base interactions energy: -602.270 where: short stacking energy: -241.829 Base-Backbone interact. energy: -0.848 local terms energy: -273.268023 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -72.491 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1049.725689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.725689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.125689 (E_RNA) where: Base-Base interactions energy: -619.286 where: short stacking energy: -270.896 Base-Backbone interact. energy: -0.230 local terms energy: -264.609449 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -77.641 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -992.725116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.725116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.125116 (E_RNA) where: Base-Base interactions energy: -574.524 where: short stacking energy: -243.333 Base-Backbone interact. energy: -0.698 local terms energy: -251.903817 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -959.661085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.661085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.661085 (E_RNA) where: Base-Base interactions energy: -583.358 where: short stacking energy: -248.679 Base-Backbone interact. energy: -0.710 local terms energy: -249.592186 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -72.883 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -980.821939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.821939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.821939 (E_RNA) where: Base-Base interactions energy: -558.864 where: short stacking energy: -230.247 Base-Backbone interact. energy: -1.808 local terms energy: -249.150096 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -922.874710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.874710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.674710 (E_RNA) where: Base-Base interactions energy: -505.810 where: short stacking energy: -199.382 Base-Backbone interact. energy: -1.018 local terms energy: -246.845926 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -876.356327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.356327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.756327 (E_RNA) where: Base-Base interactions energy: -499.157 where: short stacking energy: -203.834 Base-Backbone interact. energy: 1.679 local terms energy: -222.278945 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -865.138145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.138145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.738145 (E_RNA) where: Base-Base interactions energy: -498.068 where: short stacking energy: -198.382 Base-Backbone interact. energy: -2.002 local terms energy: -206.667919 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1167.175377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.175377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.775377 (E_RNA) where: Base-Base interactions energy: -698.822 where: short stacking energy: -291.005 Base-Backbone interact. energy: 3.623 local terms energy: -304.576228 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -70.518 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -87.722 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1122.070227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.070227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.270227 (E_RNA) where: Base-Base interactions energy: -676.995 where: short stacking energy: -283.960 Base-Backbone interact. energy: -0.509 local terms energy: -280.766330 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1097.309820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.309820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.109820 (E_RNA) where: Base-Base interactions energy: -639.096 where: short stacking energy: -273.620 Base-Backbone interact. energy: -1.083 local terms energy: -287.930727 where: bonds (distance) C4'-P energy: -60.035 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -77.120 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1038.374458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.374458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.574458 (E_RNA) where: Base-Base interactions energy: -615.873 where: short stacking energy: -256.035 Base-Backbone interact. energy: -1.226 local terms energy: -248.475986 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -64.681 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -988.418975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.418975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.618975 (E_RNA) where: Base-Base interactions energy: -588.837 where: short stacking energy: -245.505 Base-Backbone interact. energy: -0.715 local terms energy: -235.067440 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -971.694759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.694759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.894759 (E_RNA) where: Base-Base interactions energy: -591.195 where: short stacking energy: -248.520 Base-Backbone interact. energy: -1.099 local terms energy: -251.600771 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -72.365 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -962.041037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.041037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.641037 (E_RNA) where: Base-Base interactions energy: -554.384 where: short stacking energy: -241.211 Base-Backbone interact. energy: -1.350 local terms energy: -238.906800 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -63.527 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -914.527154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.527154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.127154 (E_RNA) where: Base-Base interactions energy: -524.581 where: short stacking energy: -223.383 Base-Backbone interact. energy: 1.031 local terms energy: -223.576928 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -56.771 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -854.051623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.051623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.251623 (E_RNA) where: Base-Base interactions energy: -497.139 where: short stacking energy: -201.489 Base-Backbone interact. energy: -0.142 local terms energy: -192.970698 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -818.570215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.570215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.970215 (E_RNA) where: Base-Base interactions energy: -456.857 where: short stacking energy: -179.698 Base-Backbone interact. energy: 0.102 local terms energy: -205.214407 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1157.943318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.943318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.543318 (E_RNA) where: Base-Base interactions energy: -697.065 where: short stacking energy: -287.636 Base-Backbone interact. energy: -2.085 local terms energy: -291.393124 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -66.188 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -84.454 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1129.428408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.428408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.628408 (E_RNA) where: Base-Base interactions energy: -671.645 where: short stacking energy: -275.608 Base-Backbone interact. energy: -1.488 local terms energy: -292.495019 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1049.798241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.798241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.998241 (E_RNA) where: Base-Base interactions energy: -601.697 where: short stacking energy: -250.843 Base-Backbone interact. energy: -1.824 local terms energy: -273.478083 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1052.587780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.587780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.787780 (E_RNA) where: Base-Base interactions energy: -613.265 where: short stacking energy: -243.191 Base-Backbone interact. energy: -1.754 local terms energy: -273.769097 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -64.677 flat angles C4'-P-C4' energy: -64.002 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -996.630112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.630112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.230112 (E_RNA) where: Base-Base interactions energy: -570.440 where: short stacking energy: -231.126 Base-Backbone interact. energy: -0.913 local terms energy: -257.877611 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -68.324 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -969.439853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.439853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.439853 (E_RNA) where: Base-Base interactions energy: -549.567 where: short stacking energy: -230.598 Base-Backbone interact. energy: -0.639 local terms energy: -248.234186 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -955.625532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.625532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.825532 (E_RNA) where: Base-Base interactions energy: -568.657 where: short stacking energy: -235.468 Base-Backbone interact. energy: -1.492 local terms energy: -257.676469 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -929.934701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.934701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.334701 (E_RNA) where: Base-Base interactions energy: -531.318 where: short stacking energy: -208.680 Base-Backbone interact. energy: 0.658 local terms energy: -233.675568 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -880.675535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.675535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.875535 (E_RNA) where: Base-Base interactions energy: -491.799 where: short stacking energy: -205.701 Base-Backbone interact. energy: -1.279 local terms energy: -223.797625 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -819.638949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.638949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.238949 (E_RNA) where: Base-Base interactions energy: -505.397 where: short stacking energy: -207.642 Base-Backbone interact. energy: 2.287 local terms energy: -167.129279 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1146.846012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.846012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.246012 (E_RNA) where: Base-Base interactions energy: -689.918 where: short stacking energy: -285.162 Base-Backbone interact. energy: -1.535 local terms energy: -289.793123 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1139.145501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.145501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.945501 (E_RNA) where: Base-Base interactions energy: -676.863 where: short stacking energy: -292.288 Base-Backbone interact. energy: -0.188 local terms energy: -292.894587 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -84.497 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1070.422726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.422726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.022726 (E_RNA) where: Base-Base interactions energy: -629.054 where: short stacking energy: -252.695 Base-Backbone interact. energy: -0.319 local terms energy: -273.649978 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -60.480 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1041.393032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.393032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.793032 (E_RNA) where: Base-Base interactions energy: -612.698 where: short stacking energy: -246.197 Base-Backbone interact. energy: -0.773 local terms energy: -262.321803 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -63.818 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1026.908156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.908156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.308156 (E_RNA) where: Base-Base interactions energy: -595.270 where: short stacking energy: -242.995 Base-Backbone interact. energy: -0.411 local terms energy: -265.627626 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -74.965 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -947.655651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.655651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.255651 (E_RNA) where: Base-Base interactions energy: -537.566 where: short stacking energy: -205.952 Base-Backbone interact. energy: 0.043 local terms energy: -242.733135 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -54.870 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -943.390777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.390777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.590777 (E_RNA) where: Base-Base interactions energy: -540.274 where: short stacking energy: -225.840 Base-Backbone interact. energy: -0.225 local terms energy: -239.091220 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -904.587366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.587366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.787366 (E_RNA) where: Base-Base interactions energy: -538.299 where: short stacking energy: -217.455 Base-Backbone interact. energy: -1.267 local terms energy: -237.220740 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -62.089 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -846.530522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.530522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.930522 (E_RNA) where: Base-Base interactions energy: -480.167 where: short stacking energy: -204.368 Base-Backbone interact. energy: -0.203 local terms energy: -200.560452 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -865.553892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.553892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.353892 (E_RNA) where: Base-Base interactions energy: -494.421 where: short stacking energy: -188.375 Base-Backbone interact. energy: -1.707 local terms energy: -209.225504 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1141.702134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.702134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.902134 (E_RNA) where: Base-Base interactions energy: -696.546 where: short stacking energy: -268.859 Base-Backbone interact. energy: 0.352 local terms energy: -281.708777 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -70.029 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1142.158793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.158793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.558793 (E_RNA) where: Base-Base interactions energy: -675.290 where: short stacking energy: -280.976 Base-Backbone interact. energy: -0.707 local terms energy: -300.561004 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -83.493 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1082.377398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.377398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.177398 (E_RNA) where: Base-Base interactions energy: -639.481 where: short stacking energy: -272.181 Base-Backbone interact. energy: -0.366 local terms energy: -273.331007 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1048.397222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.397222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.797222 (E_RNA) where: Base-Base interactions energy: -613.462 where: short stacking energy: -242.370 Base-Backbone interact. energy: -1.470 local terms energy: -267.865578 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1033.201513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.201513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.001513 (E_RNA) where: Base-Base interactions energy: -602.108 where: short stacking energy: -258.579 Base-Backbone interact. energy: -2.919 local terms energy: -267.975360 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -967.470249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.470249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.070249 (E_RNA) where: Base-Base interactions energy: -548.596 where: short stacking energy: -229.059 Base-Backbone interact. energy: 0.162 local terms energy: -251.636273 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -952.444976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.444976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.444976 (E_RNA) where: Base-Base interactions energy: -534.274 where: short stacking energy: -222.323 Base-Backbone interact. energy: -1.491 local terms energy: -245.679982 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -876.511555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.511555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.511555 (E_RNA) where: Base-Base interactions energy: -518.793 where: short stacking energy: -224.595 Base-Backbone interact. energy: -1.008 local terms energy: -230.710878 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -852.208829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.208829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.608829 (E_RNA) where: Base-Base interactions energy: -478.482 where: short stacking energy: -195.062 Base-Backbone interact. energy: -0.441 local terms energy: -207.685588 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -885.913118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.913118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.113118 (E_RNA) where: Base-Base interactions energy: -499.912 where: short stacking energy: -209.302 Base-Backbone interact. energy: 0.160 local terms energy: -222.360883 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1153.215035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.215035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.815035 (E_RNA) where: Base-Base interactions energy: -699.493 where: short stacking energy: -305.473 Base-Backbone interact. energy: -0.856 local terms energy: -285.466307 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -91.741 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1149.953970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.953970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.553970 (E_RNA) where: Base-Base interactions energy: -692.671 where: short stacking energy: -282.817 Base-Backbone interact. energy: -0.491 local terms energy: -289.392574 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1074.073744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.073744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.673744 (E_RNA) where: Base-Base interactions energy: -628.391 where: short stacking energy: -256.317 Base-Backbone interact. energy: -0.556 local terms energy: -277.726599 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -75.820 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1032.358634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.358634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.358634 (E_RNA) where: Base-Base interactions energy: -598.162 where: short stacking energy: -254.978 Base-Backbone interact. energy: -1.054 local terms energy: -271.142527 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -74.438 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -986.634807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.634807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.234807 (E_RNA) where: Base-Base interactions energy: -565.697 where: short stacking energy: -227.151 Base-Backbone interact. energy: -1.398 local terms energy: -261.139796 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -932.338759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.338759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.138759 (E_RNA) where: Base-Base interactions energy: -522.924 where: short stacking energy: -231.872 Base-Backbone interact. energy: -0.212 local terms energy: -240.002396 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -58.196 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -939.499002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.499002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.699002 (E_RNA) where: Base-Base interactions energy: -528.585 where: short stacking energy: -218.014 Base-Backbone interact. energy: 4.333 local terms energy: -242.446307 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -884.828046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.828046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.828046 (E_RNA) where: Base-Base interactions energy: -536.264 where: short stacking energy: -227.008 Base-Backbone interact. energy: -0.361 local terms energy: -213.202542 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -881.489400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.489400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.089400 (E_RNA) where: Base-Base interactions energy: -505.948 where: short stacking energy: -191.293 Base-Backbone interact. energy: -0.194 local terms energy: -207.946823 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -850.868927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.868927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.868927 (E_RNA) where: Base-Base interactions energy: -483.339 where: short stacking energy: -202.087 Base-Backbone interact. energy: -3.599 local terms energy: -201.931286 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1143.445111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.445111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.245111 (E_RNA) where: Base-Base interactions energy: -663.896 where: short stacking energy: -268.707 Base-Backbone interact. energy: -1.537 local terms energy: -308.811881 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -82.419 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1124.899594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.899594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.499594 (E_RNA) where: Base-Base interactions energy: -677.128 where: short stacking energy: -290.430 Base-Backbone interact. energy: -0.832 local terms energy: -279.539153 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -81.749 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1094.050677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.050677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.250677 (E_RNA) where: Base-Base interactions energy: -647.071 where: short stacking energy: -262.421 Base-Backbone interact. energy: -2.287 local terms energy: -280.892379 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -46.865 tors. eta vs tors. theta energy: -80.513 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1003.845372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.845372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.245372 (E_RNA) where: Base-Base interactions energy: -598.698 where: short stacking energy: -246.325 Base-Backbone interact. energy: 0.210 local terms energy: -239.757335 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -53.131 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1032.167986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.167986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.567986 (E_RNA) where: Base-Base interactions energy: -605.668 where: short stacking energy: -253.740 Base-Backbone interact. energy: -2.334 local terms energy: -258.566441 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -71.276 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -925.332567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.332567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.932567 (E_RNA) where: Base-Base interactions energy: -527.864 where: short stacking energy: -227.060 Base-Backbone interact. energy: -0.345 local terms energy: -229.723165 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -963.391491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.391491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.591491 (E_RNA) where: Base-Base interactions energy: -553.270 where: short stacking energy: -241.476 Base-Backbone interact. energy: 1.137 local terms energy: -238.457736 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -914.089214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.089214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.289214 (E_RNA) where: Base-Base interactions energy: -536.191 where: short stacking energy: -227.814 Base-Backbone interact. energy: -2.962 local terms energy: -211.135759 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -841.070370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.070370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.870370 (E_RNA) where: Base-Base interactions energy: -496.401 where: short stacking energy: -195.479 Base-Backbone interact. energy: -1.689 local terms energy: -218.781144 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -57.294 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -815.745951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.745951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.145951 (E_RNA) where: Base-Base interactions energy: -456.812 where: short stacking energy: -188.202 Base-Backbone interact. energy: -1.638 local terms energy: -200.695258 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1161.742387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.742387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.142387 (E_RNA) where: Base-Base interactions energy: -700.494 where: short stacking energy: -284.520 Base-Backbone interact. energy: 0.682 local terms energy: -296.329613 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -67.519 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -80.809 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1125.490287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.490287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.490287 (E_RNA) where: Base-Base interactions energy: -670.330 where: short stacking energy: -278.446 Base-Backbone interact. energy: -0.528 local terms energy: -292.631463 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -65.281 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -80.744 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1142.858511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.858511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.258511 (E_RNA) where: Base-Base interactions energy: -688.887 where: short stacking energy: -278.566 Base-Backbone interact. energy: -1.730 local terms energy: -286.642089 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -84.890 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1001.997668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.997668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.997668 (E_RNA) where: Base-Base interactions energy: -582.335 where: short stacking energy: -231.546 Base-Backbone interact. energy: -2.088 local terms energy: -255.573889 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1008.642333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.642333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.842333 (E_RNA) where: Base-Base interactions energy: -586.997 where: short stacking energy: -257.242 Base-Backbone interact. energy: -0.558 local terms energy: -257.287160 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -67.855 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -950.810024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.810024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.810024 (E_RNA) where: Base-Base interactions energy: -552.355 where: short stacking energy: -222.445 Base-Backbone interact. energy: -0.628 local terms energy: -235.827003 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -891.440484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.440484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.840484 (E_RNA) where: Base-Base interactions energy: -517.942 where: short stacking energy: -197.530 Base-Backbone interact. energy: -3.303 local terms energy: -204.595898 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -938.358086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.358086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.558086 (E_RNA) where: Base-Base interactions energy: -551.323 where: short stacking energy: -229.496 Base-Backbone interact. energy: 0.558 local terms energy: -223.792559 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -862.255977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.255977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.455977 (E_RNA) where: Base-Base interactions energy: -487.456 where: short stacking energy: -200.140 Base-Backbone interact. energy: 0.156 local terms energy: -247.156388 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -63.268 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -792.482992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.482992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.082992 (E_RNA) where: Base-Base interactions energy: -440.148 where: short stacking energy: -167.525 Base-Backbone interact. energy: -1.171 local terms energy: -201.763890 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1150.749703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.749703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.149703 (E_RNA) where: Base-Base interactions energy: -679.402 where: short stacking energy: -286.839 Base-Backbone interact. energy: 0.899 local terms energy: -306.647036 where: bonds (distance) C4'-P energy: -58.852 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -84.654 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1134.675702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.675702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.275702 (E_RNA) where: Base-Base interactions energy: -662.752 where: short stacking energy: -275.290 Base-Backbone interact. energy: 0.302 local terms energy: -304.825361 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -58.456 flat angles C4'-P-C4' energy: -64.439 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -87.546 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1121.158075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.158075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.558075 (E_RNA) where: Base-Base interactions energy: -683.297 where: short stacking energy: -294.630 Base-Backbone interact. energy: -1.169 local terms energy: -271.091371 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -80.754 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1033.598733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.598733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.198733 (E_RNA) where: Base-Base interactions energy: -598.058 where: short stacking energy: -256.927 Base-Backbone interact. energy: -0.629 local terms energy: -267.511574 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -68.758 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1001.213310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.213310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.613310 (E_RNA) where: Base-Base interactions energy: -577.739 where: short stacking energy: -240.979 Base-Backbone interact. energy: -1.498 local terms energy: -256.376805 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -972.837819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.837819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.837819 (E_RNA) where: Base-Base interactions energy: -538.764 where: short stacking energy: -232.810 Base-Backbone interact. energy: -1.117 local terms energy: -261.957581 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -67.181 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -945.986880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.986880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.986880 (E_RNA) where: Base-Base interactions energy: -546.420 where: short stacking energy: -219.619 Base-Backbone interact. energy: -2.596 local terms energy: -234.971678 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -906.434809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.434809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.434809 (E_RNA) where: Base-Base interactions energy: -551.842 where: short stacking energy: -227.536 Base-Backbone interact. energy: 0.479 local terms energy: -229.071579 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -61.570 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -890.793188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.793188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.993188 (E_RNA) where: Base-Base interactions energy: -498.284 where: short stacking energy: -205.302 Base-Backbone interact. energy: -1.464 local terms energy: -227.245735 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -801.556135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.556135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.956135 (E_RNA) where: Base-Base interactions energy: -448.323 where: short stacking energy: -172.738 Base-Backbone interact. energy: -2.708 local terms energy: -193.925662 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1163.418867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.418867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.818867 (E_RNA) where: Base-Base interactions energy: -684.386 where: short stacking energy: -284.889 Base-Backbone interact. energy: -1.682 local terms energy: -311.750196 where: bonds (distance) C4'-P energy: -60.351 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -85.384 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1129.669046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.669046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.669046 (E_RNA) where: Base-Base interactions energy: -673.510 where: short stacking energy: -274.938 Base-Backbone interact. energy: -1.758 local terms energy: -283.401575 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -66.612 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -77.562 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1073.958173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.958173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.158173 (E_RNA) where: Base-Base interactions energy: -618.701 where: short stacking energy: -268.815 Base-Backbone interact. energy: 0.469 local terms energy: -282.926855 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -80.787 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1093.614602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.614602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.814602 (E_RNA) where: Base-Base interactions energy: -646.519 where: short stacking energy: -274.151 Base-Backbone interact. energy: -0.620 local terms energy: -282.675574 where: bonds (distance) C4'-P energy: -63.288 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -78.215 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1017.335198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.335198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.335198 (E_RNA) where: Base-Base interactions energy: -600.350 where: short stacking energy: -249.490 Base-Backbone interact. energy: -1.739 local terms energy: -253.245901 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -974.156237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.156237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.156237 (E_RNA) where: Base-Base interactions energy: -546.371 where: short stacking energy: -213.783 Base-Backbone interact. energy: -1.918 local terms energy: -263.866523 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -65.424 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -937.234558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.234558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.634558 (E_RNA) where: Base-Base interactions energy: -534.705 where: short stacking energy: -213.742 Base-Backbone interact. energy: -0.721 local terms energy: -236.209354 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -908.328723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.328723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.528723 (E_RNA) where: Base-Base interactions energy: -524.970 where: short stacking energy: -233.318 Base-Backbone interact. energy: -2.216 local terms energy: -244.343257 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -66.385 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -925.147009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.147009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.947009 (E_RNA) where: Base-Base interactions energy: -513.523 where: short stacking energy: -210.799 Base-Backbone interact. energy: -0.345 local terms energy: -242.079278 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -810.427949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.427949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.027949 (E_RNA) where: Base-Base interactions energy: -452.868 where: short stacking energy: -195.107 Base-Backbone interact. energy: 1.660 local terms energy: -200.820754 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1156.784295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.784295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.384295 (E_RNA) where: Base-Base interactions energy: -688.814 where: short stacking energy: -294.402 Base-Backbone interact. energy: -0.755 local terms energy: -299.814935 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -82.441 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1139.252839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.252839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.452839 (E_RNA) where: Base-Base interactions energy: -675.564 where: short stacking energy: -275.912 Base-Backbone interact. energy: -1.506 local terms energy: -289.383027 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -79.559 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1068.128127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.128127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.328127 (E_RNA) where: Base-Base interactions energy: -611.334 where: short stacking energy: -270.149 Base-Backbone interact. energy: -0.324 local terms energy: -283.670548 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -73.913 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1059.743429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.743429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.143429 (E_RNA) where: Base-Base interactions energy: -607.572 where: short stacking energy: -261.548 Base-Backbone interact. energy: -2.249 local terms energy: -284.322725 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -73.255 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1049.292412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.292412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.092412 (E_RNA) where: Base-Base interactions energy: -625.735 where: short stacking energy: -254.281 Base-Backbone interact. energy: -1.198 local terms energy: -253.159949 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -75.526 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -964.469078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.469078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.469078 (E_RNA) where: Base-Base interactions energy: -554.133 where: short stacking energy: -228.538 Base-Backbone interact. energy: -1.716 local terms energy: -246.619757 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -61.383 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -943.467381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.467381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.467381 (E_RNA) where: Base-Base interactions energy: -538.698 where: short stacking energy: -225.771 Base-Backbone interact. energy: -0.574 local terms energy: -251.196075 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -942.024525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.024525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.824525 (E_RNA) where: Base-Base interactions energy: -547.691 where: short stacking energy: -210.373 Base-Backbone interact. energy: -0.831 local terms energy: -233.301897 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -886.538129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.538129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.338129 (E_RNA) where: Base-Base interactions energy: -503.856 where: short stacking energy: -204.168 Base-Backbone interact. energy: -1.776 local terms energy: -220.706242 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -773.796143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.796143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.396143 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -175.883 Base-Backbone interact. energy: 1.347 local terms energy: -214.327931 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1160.001055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.001055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.201055 (E_RNA) where: Base-Base interactions energy: -689.891 where: short stacking energy: -299.944 Base-Backbone interact. energy: -0.792 local terms energy: -305.518277 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -87.365 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1131.335855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.335855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.135855 (E_RNA) where: Base-Base interactions energy: -660.983 where: short stacking energy: -271.451 Base-Backbone interact. energy: -0.681 local terms energy: -300.471870 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -80.822 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1065.036576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.036576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.236576 (E_RNA) where: Base-Base interactions energy: -632.010 where: short stacking energy: -264.299 Base-Backbone interact. energy: -0.681 local terms energy: -268.545175 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -75.412 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1044.152227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.152227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.752227 (E_RNA) where: Base-Base interactions energy: -606.931 where: short stacking energy: -255.919 Base-Backbone interact. energy: -1.292 local terms energy: -268.529598 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -994.631252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.631252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.031252 (E_RNA) where: Base-Base interactions energy: -585.854 where: short stacking energy: -244.094 Base-Backbone interact. energy: -4.026 local terms energy: -239.151729 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1024.003618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.003618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.203618 (E_RNA) where: Base-Base interactions energy: -592.450 where: short stacking energy: -228.934 Base-Backbone interact. energy: -1.045 local terms energy: -257.708755 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -70.679 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -949.853783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.853783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.053783 (E_RNA) where: Base-Base interactions energy: -553.557 where: short stacking energy: -234.377 Base-Backbone interact. energy: -0.420 local terms energy: -232.076558 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -923.417273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.417273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.617273 (E_RNA) where: Base-Base interactions energy: -513.478 where: short stacking energy: -225.897 Base-Backbone interact. energy: 5.670 local terms energy: -251.808760 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -881.416824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.416824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.016824 (E_RNA) where: Base-Base interactions energy: -497.068 where: short stacking energy: -186.365 Base-Backbone interact. energy: -1.082 local terms energy: -224.866524 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -803.517846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.517846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.117846 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -175.716 Base-Backbone interact. energy: -1.015 local terms energy: -199.848603 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1152.215148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.215148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.815148 (E_RNA) where: Base-Base interactions energy: -684.429 where: short stacking energy: -288.547 Base-Backbone interact. energy: -0.606 local terms energy: -299.780149 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -85.767 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1129.883239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.883239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.083239 (E_RNA) where: Base-Base interactions energy: -674.232 where: short stacking energy: -281.350 Base-Backbone interact. energy: -1.135 local terms energy: -281.716226 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1065.764082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.764082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.164082 (E_RNA) where: Base-Base interactions energy: -616.793 where: short stacking energy: -256.092 Base-Backbone interact. energy: -2.148 local terms energy: -281.223316 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -61.902 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -987.318165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.318165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.518165 (E_RNA) where: Base-Base interactions energy: -571.053 where: short stacking energy: -229.114 Base-Backbone interact. energy: -1.792 local terms energy: -250.672968 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1001.582475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.582475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.982475 (E_RNA) where: Base-Base interactions energy: -571.911 where: short stacking energy: -243.702 Base-Backbone interact. energy: 1.970 local terms energy: -266.041694 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1029.794822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.794822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.994822 (E_RNA) where: Base-Base interactions energy: -578.345 where: short stacking energy: -229.282 Base-Backbone interact. energy: -2.810 local terms energy: -275.839234 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -69.236 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -977.935688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.935688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.935688 (E_RNA) where: Base-Base interactions energy: -548.251 where: short stacking energy: -231.023 Base-Backbone interact. energy: -0.591 local terms energy: -258.093953 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -922.021084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.021084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.621084 (E_RNA) where: Base-Base interactions energy: -507.315 where: short stacking energy: -214.582 Base-Backbone interact. energy: -1.108 local terms energy: -246.197214 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -881.305474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.305474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.505474 (E_RNA) where: Base-Base interactions energy: -522.697 where: short stacking energy: -218.202 Base-Backbone interact. energy: -0.182 local terms energy: -194.626983 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -799.931542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.931542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.331542 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -167.197 Base-Backbone interact. energy: 1.063 local terms energy: -205.269046 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1142.167097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.167097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.767097 (E_RNA) where: Base-Base interactions energy: -679.130 where: short stacking energy: -281.472 Base-Backbone interact. energy: -1.139 local terms energy: -294.497540 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -84.281 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1125.487381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.487381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.687381 (E_RNA) where: Base-Base interactions energy: -676.375 where: short stacking energy: -277.232 Base-Backbone interact. energy: -0.913 local terms energy: -275.398684 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -73.231 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1075.159829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.159829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.359829 (E_RNA) where: Base-Base interactions energy: -627.582 where: short stacking energy: -260.147 Base-Backbone interact. energy: -1.057 local terms energy: -282.720721 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -997.099733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.099733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.099733 (E_RNA) where: Base-Base interactions energy: -576.731 where: short stacking energy: -259.242 Base-Backbone interact. energy: -1.483 local terms energy: -256.886307 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1050.955131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.955131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.755131 (E_RNA) where: Base-Base interactions energy: -606.626 where: short stacking energy: -239.060 Base-Backbone interact. energy: -0.581 local terms energy: -274.548911 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -73.247 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -991.701657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.701657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.501657 (E_RNA) where: Base-Base interactions energy: -583.167 where: short stacking energy: -244.814 Base-Backbone interact. energy: 0.055 local terms energy: -239.389872 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -67.007 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -960.826943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.826943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.626943 (E_RNA) where: Base-Base interactions energy: -550.457 where: short stacking energy: -211.596 Base-Backbone interact. energy: -3.045 local terms energy: -247.125223 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -63.610 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -985.335810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.335810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.335810 (E_RNA) where: Base-Base interactions energy: -556.834 where: short stacking energy: -249.713 Base-Backbone interact. energy: -1.205 local terms energy: -256.296294 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -73.087 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -908.357818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.357818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.557818 (E_RNA) where: Base-Base interactions energy: -514.366 where: short stacking energy: -209.010 Base-Backbone interact. energy: 0.345 local terms energy: -230.536765 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -834.086758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.086758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.486758 (E_RNA) where: Base-Base interactions energy: -479.592 where: short stacking energy: -187.372 Base-Backbone interact. energy: -0.886 local terms energy: -197.008668 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1150.022573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.022573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.622573 (E_RNA) where: Base-Base interactions energy: -697.062 where: short stacking energy: -289.564 Base-Backbone interact. energy: -0.586 local terms energy: -284.974283 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -61.833 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -81.417 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1139.925646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.925646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.925646 (E_RNA) where: Base-Base interactions energy: -696.643 where: short stacking energy: -299.874 Base-Backbone interact. energy: -2.049 local terms energy: -270.234097 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -76.815 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1060.496222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.496222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.896222 (E_RNA) where: Base-Base interactions energy: -618.950 where: short stacking energy: -247.202 Base-Backbone interact. energy: 1.092 local terms energy: -277.038342 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -69.433 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1071.521906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.521906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.521906 (E_RNA) where: Base-Base interactions energy: -635.674 where: short stacking energy: -256.276 Base-Backbone interact. energy: 0.871 local terms energy: -274.718435 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -78.731 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -989.257714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.257714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.657714 (E_RNA) where: Base-Base interactions energy: -563.139 where: short stacking energy: -234.769 Base-Backbone interact. energy: -0.590 local terms energy: -259.927940 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -933.841944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.841944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.641944 (E_RNA) where: Base-Base interactions energy: -539.531 where: short stacking energy: -222.763 Base-Backbone interact. energy: -0.862 local terms energy: -233.249081 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -957.655983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.655983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.455983 (E_RNA) where: Base-Base interactions energy: -544.057 where: short stacking energy: -219.044 Base-Backbone interact. energy: -1.161 local terms energy: -243.238157 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -930.044055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.044055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.044055 (E_RNA) where: Base-Base interactions energy: -529.657 where: short stacking energy: -215.809 Base-Backbone interact. energy: -0.893 local terms energy: -228.493195 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -914.576299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.576299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.376299 (E_RNA) where: Base-Base interactions energy: -531.574 where: short stacking energy: -210.664 Base-Backbone interact. energy: -1.659 local terms energy: -221.143490 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -813.221378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.221378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.621378 (E_RNA) where: Base-Base interactions energy: -437.953 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.851 local terms energy: -217.817735 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1158.270672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.270672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.270672 (E_RNA) where: Base-Base interactions energy: -686.532 where: short stacking energy: -284.701 Base-Backbone interact. energy: -1.133 local terms energy: -299.605912 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -49.285 tors. eta vs tors. theta energy: -82.359 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1132.405996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.405996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.405996 (E_RNA) where: Base-Base interactions energy: -656.055 where: short stacking energy: -283.705 Base-Backbone interact. energy: -2.633 local terms energy: -302.717980 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -62.485 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -78.266 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1091.978758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.978758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.978758 (E_RNA) where: Base-Base interactions energy: -652.286 where: short stacking energy: -259.110 Base-Backbone interact. energy: -0.812 local terms energy: -276.880681 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -61.866 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1028.427586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.427586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.627586 (E_RNA) where: Base-Base interactions energy: -608.585 where: short stacking energy: -239.003 Base-Backbone interact. energy: -1.675 local terms energy: -254.367101 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -966.783549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.783549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.383549 (E_RNA) where: Base-Base interactions energy: -556.527 where: short stacking energy: -220.404 Base-Backbone interact. energy: -3.433 local terms energy: -248.423522 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -958.891337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.891337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.491337 (E_RNA) where: Base-Base interactions energy: -562.368 where: short stacking energy: -242.387 Base-Backbone interact. energy: -0.571 local terms energy: -237.552467 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -938.097066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.097066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.497066 (E_RNA) where: Base-Base interactions energy: -534.260 where: short stacking energy: -211.035 Base-Backbone interact. energy: -0.449 local terms energy: -237.788721 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -902.650003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.650003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.250003 (E_RNA) where: Base-Base interactions energy: -524.447 where: short stacking energy: -195.906 Base-Backbone interact. energy: -1.571 local terms energy: -209.232779 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -920.286558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.286558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.086558 (E_RNA) where: Base-Base interactions energy: -530.282 where: short stacking energy: -223.318 Base-Backbone interact. energy: -0.493 local terms energy: -220.311574 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -835.975086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.975086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.375086 (E_RNA) where: Base-Base interactions energy: -465.519 where: short stacking energy: -199.785 Base-Backbone interact. energy: 0.329 local terms energy: -214.185207 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1152.245677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.245677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.845677 (E_RNA) where: Base-Base interactions energy: -693.328 where: short stacking energy: -289.700 Base-Backbone interact. energy: -1.357 local terms energy: -290.160276 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -77.029 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1115.640625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.640625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.440625 (E_RNA) where: Base-Base interactions energy: -654.971 where: short stacking energy: -277.557 Base-Backbone interact. energy: 0.458 local terms energy: -291.928349 where: bonds (distance) C4'-P energy: -63.177 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -72.777 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1089.515559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.515559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.315559 (E_RNA) where: Base-Base interactions energy: -666.432 where: short stacking energy: -262.853 Base-Backbone interact. energy: 1.170 local terms energy: -264.053311 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -74.488 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1021.253832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.253832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.453832 (E_RNA) where: Base-Base interactions energy: -603.886 where: short stacking energy: -250.508 Base-Backbone interact. energy: -1.390 local terms energy: -252.177592 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -973.741280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.741280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.141280 (E_RNA) where: Base-Base interactions energy: -560.795 where: short stacking energy: -236.098 Base-Backbone interact. energy: -1.064 local terms energy: -246.281935 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -985.953586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.953586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.553586 (E_RNA) where: Base-Base interactions energy: -583.969 where: short stacking energy: -249.339 Base-Backbone interact. energy: -0.829 local terms energy: -242.755117 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -955.094895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.094895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.894895 (E_RNA) where: Base-Base interactions energy: -556.949 where: short stacking energy: -237.733 Base-Backbone interact. energy: 2.194 local terms energy: -240.139900 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -925.093226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.093226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.293226 (E_RNA) where: Base-Base interactions energy: -516.433 where: short stacking energy: -199.889 Base-Backbone interact. energy: -0.067 local terms energy: -235.793533 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -871.967270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.967270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.567270 (E_RNA) where: Base-Base interactions energy: -498.531 where: short stacking energy: -192.587 Base-Backbone interact. energy: -0.473 local terms energy: -205.563548 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -818.890952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.890952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.290952 (E_RNA) where: Base-Base interactions energy: -451.177 where: short stacking energy: -186.719 Base-Backbone interact. energy: -0.427 local terms energy: -210.686851 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1153.172407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.172407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.172407 (E_RNA) where: Base-Base interactions energy: -685.546 where: short stacking energy: -271.109 Base-Backbone interact. energy: -1.201 local terms energy: -295.425255 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -63.953 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -81.242 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1123.078875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.078875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.078875 (E_RNA) where: Base-Base interactions energy: -647.269 where: short stacking energy: -260.786 Base-Backbone interact. energy: -0.656 local terms energy: -304.153622 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -77.578 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1104.585954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.585954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.185954 (E_RNA) where: Base-Base interactions energy: -663.953 where: short stacking energy: -265.644 Base-Backbone interact. energy: -1.910 local terms energy: -271.323600 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -78.747 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1021.872445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.872445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.272445 (E_RNA) where: Base-Base interactions energy: -587.742 where: short stacking energy: -245.871 Base-Backbone interact. energy: -0.510 local terms energy: -268.019903 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -46.384 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -999.061161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.061161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.461161 (E_RNA) where: Base-Base interactions energy: -587.159 where: short stacking energy: -256.999 Base-Backbone interact. energy: 0.510 local terms energy: -246.812572 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -66.936 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -944.820327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.820327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.820327 (E_RNA) where: Base-Base interactions energy: -530.319 where: short stacking energy: -236.742 Base-Backbone interact. energy: -1.734 local terms energy: -250.768134 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -960.947895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.947895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.747895 (E_RNA) where: Base-Base interactions energy: -529.133 where: short stacking energy: -221.791 Base-Backbone interact. energy: -2.822 local terms energy: -259.792868 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -71.013 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -895.706958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.706958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.506958 (E_RNA) where: Base-Base interactions energy: -504.293 where: short stacking energy: -200.989 Base-Backbone interact. energy: -0.513 local terms energy: -221.701482 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -834.227660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.227660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.827660 (E_RNA) where: Base-Base interactions energy: -458.656 where: short stacking energy: -201.934 Base-Backbone interact. energy: -1.879 local terms energy: -224.292725 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -892.022918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.022918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.822918 (E_RNA) where: Base-Base interactions energy: -516.408 where: short stacking energy: -217.630 Base-Backbone interact. energy: 2.095 local terms energy: -208.510249 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1161.342613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.342613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.942613 (E_RNA) where: Base-Base interactions energy: -688.818 where: short stacking energy: -284.827 Base-Backbone interact. energy: -2.178 local terms energy: -302.946419 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -49.667 tors. eta vs tors. theta energy: -78.591 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1120.585760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.585760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.585760 (E_RNA) where: Base-Base interactions energy: -665.497 where: short stacking energy: -260.530 Base-Backbone interact. energy: -1.529 local terms energy: -282.559668 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1095.399387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.399387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.799387 (E_RNA) where: Base-Base interactions energy: -651.661 where: short stacking energy: -268.643 Base-Backbone interact. energy: -1.020 local terms energy: -277.118434 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -74.491 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1057.691012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.691012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.091012 (E_RNA) where: Base-Base interactions energy: -613.273 where: short stacking energy: -239.082 Base-Backbone interact. energy: -0.271 local terms energy: -278.547205 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -986.705450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.705450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.105450 (E_RNA) where: Base-Base interactions energy: -570.836 where: short stacking energy: -231.293 Base-Backbone interact. energy: 0.921 local terms energy: -251.189737 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -962.006003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.006003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.406003 (E_RNA) where: Base-Base interactions energy: -554.203 where: short stacking energy: -235.049 Base-Backbone interact. energy: 1.799 local terms energy: -244.001745 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -980.978415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.978415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.378415 (E_RNA) where: Base-Base interactions energy: -554.598 where: short stacking energy: -233.133 Base-Backbone interact. energy: -0.681 local terms energy: -260.099707 where: bonds (distance) C4'-P energy: -53.593 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -920.399242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.399242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.399242 (E_RNA) where: Base-Base interactions energy: -514.826 where: short stacking energy: -210.787 Base-Backbone interact. energy: 1.189 local terms energy: -235.761837 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -849.412030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.412030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.012030 (E_RNA) where: Base-Base interactions energy: -485.115 where: short stacking energy: -201.447 Base-Backbone interact. energy: -0.326 local terms energy: -214.571751 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -913.767983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.767983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.767983 (E_RNA) where: Base-Base interactions energy: -536.053 where: short stacking energy: -210.972 Base-Backbone interact. energy: -1.146 local terms energy: -205.569395 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1167.469162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.469162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.469162 (E_RNA) where: Base-Base interactions energy: -700.671 where: short stacking energy: -278.719 Base-Backbone interact. energy: -0.960 local terms energy: -294.838660 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -78.753 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1130.767350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.767350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.967350 (E_RNA) where: Base-Base interactions energy: -656.247 where: short stacking energy: -265.288 Base-Backbone interact. energy: -0.782 local terms energy: -300.937965 where: bonds (distance) C4'-P energy: -61.621 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -59.002 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -81.524 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1079.210713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.210713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.010713 (E_RNA) where: Base-Base interactions energy: -651.552 where: short stacking energy: -259.708 Base-Backbone interact. energy: -3.067 local terms energy: -255.391769 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1044.982908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.982908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.382908 (E_RNA) where: Base-Base interactions energy: -606.710 where: short stacking energy: -247.284 Base-Backbone interact. energy: -1.301 local terms energy: -271.372064 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -62.232 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -65.636 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1000.625135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.625135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.625135 (E_RNA) where: Base-Base interactions energy: -592.946 where: short stacking energy: -257.735 Base-Backbone interact. energy: 1.230 local terms energy: -246.909131 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -61.739 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1011.883285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.883285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.483285 (E_RNA) where: Base-Base interactions energy: -582.052 where: short stacking energy: -238.355 Base-Backbone interact. energy: -0.909 local terms energy: -261.522451 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -939.501258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.501258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.501258 (E_RNA) where: Base-Base interactions energy: -544.151 where: short stacking energy: -221.609 Base-Backbone interact. energy: 3.450 local terms energy: -227.800351 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -60.604 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -935.493806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.493806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.493806 (E_RNA) where: Base-Base interactions energy: -525.921 where: short stacking energy: -233.748 Base-Backbone interact. energy: -0.174 local terms energy: -238.398679 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -56.673 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -877.060449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.060449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.860449 (E_RNA) where: Base-Base interactions energy: -486.538 where: short stacking energy: -190.597 Base-Backbone interact. energy: -1.110 local terms energy: -229.212068 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -819.970450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.970450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.770450 (E_RNA) where: Base-Base interactions energy: -490.855 where: short stacking energy: -196.430 Base-Backbone interact. energy: -0.627 local terms energy: -177.288085 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1159.180597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.180597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.380597 (E_RNA) where: Base-Base interactions energy: -687.295 where: short stacking energy: -282.213 Base-Backbone interact. energy: -2.019 local terms energy: -297.066230 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -45.104 tors. eta vs tors. theta energy: -83.099 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1140.907326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.907326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.907326 (E_RNA) where: Base-Base interactions energy: -662.355 where: short stacking energy: -277.447 Base-Backbone interact. energy: -1.860 local terms energy: -305.692559 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -80.980 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1079.600276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.600276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.800276 (E_RNA) where: Base-Base interactions energy: -632.286 where: short stacking energy: -260.819 Base-Backbone interact. energy: 0.580 local terms energy: -275.094290 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -74.715 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1056.648874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.648874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.448874 (E_RNA) where: Base-Base interactions energy: -610.771 where: short stacking energy: -253.076 Base-Backbone interact. energy: -2.553 local terms energy: -274.124789 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -68.978 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -971.778092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.778092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.578092 (E_RNA) where: Base-Base interactions energy: -553.125 where: short stacking energy: -238.250 Base-Backbone interact. energy: -2.140 local terms energy: -247.313640 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -996.967551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.967551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.967551 (E_RNA) where: Base-Base interactions energy: -578.297 where: short stacking energy: -227.243 Base-Backbone interact. energy: -1.435 local terms energy: -246.235020 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -961.280250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.280250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.080250 (E_RNA) where: Base-Base interactions energy: -556.248 where: short stacking energy: -234.332 Base-Backbone interact. energy: -1.338 local terms energy: -234.494320 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -908.730942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.730942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.730942 (E_RNA) where: Base-Base interactions energy: -531.058 where: short stacking energy: -206.309 Base-Backbone interact. energy: -0.580 local terms energy: -206.092888 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -898.282150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.282150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.082150 (E_RNA) where: Base-Base interactions energy: -520.387 where: short stacking energy: -207.385 Base-Backbone interact. energy: -0.576 local terms energy: -217.119498 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -834.632588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.632588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.232588 (E_RNA) where: Base-Base interactions energy: -462.376 where: short stacking energy: -195.962 Base-Backbone interact. energy: 1.741 local terms energy: -224.597814 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1166.421225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.421225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.621225 (E_RNA) where: Base-Base interactions energy: -703.975 where: short stacking energy: -283.137 Base-Backbone interact. energy: -0.537 local terms energy: -289.109529 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -79.844 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1117.482619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.482619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.482619 (E_RNA) where: Base-Base interactions energy: -674.286 where: short stacking energy: -268.844 Base-Backbone interact. energy: 0.940 local terms energy: -273.136539 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -70.585 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1105.165952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.165952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.165952 (E_RNA) where: Base-Base interactions energy: -652.017 where: short stacking energy: -274.745 Base-Backbone interact. energy: -0.183 local terms energy: -281.965425 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -79.462 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1071.955895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.955895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.955895 (E_RNA) where: Base-Base interactions energy: -618.715 where: short stacking energy: -267.018 Base-Backbone interact. energy: -0.489 local terms energy: -281.751700 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -988.357905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.357905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.357905 (E_RNA) where: Base-Base interactions energy: -566.547 where: short stacking energy: -233.500 Base-Backbone interact. energy: -2.250 local terms energy: -248.560685 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -984.735716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.735716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.535716 (E_RNA) where: Base-Base interactions energy: -580.518 where: short stacking energy: -216.771 Base-Backbone interact. energy: -0.402 local terms energy: -234.616505 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -61.273 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -940.668356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.668356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.268356 (E_RNA) where: Base-Base interactions energy: -552.581 where: short stacking energy: -223.986 Base-Backbone interact. energy: -0.623 local terms energy: -220.064676 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -900.431140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.431140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.431140 (E_RNA) where: Base-Base interactions energy: -518.275 where: short stacking energy: -215.021 Base-Backbone interact. energy: -1.704 local terms energy: -218.452155 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -892.528449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.528449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.328449 (E_RNA) where: Base-Base interactions energy: -508.547 where: short stacking energy: -204.759 Base-Backbone interact. energy: -0.739 local terms energy: -214.042119 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -855.837916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.837916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.637916 (E_RNA) where: Base-Base interactions energy: -468.935 where: short stacking energy: -183.047 Base-Backbone interact. energy: 1.543 local terms energy: -228.245933 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1161.161717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.161717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.361717 (E_RNA) where: Base-Base interactions energy: -676.690 where: short stacking energy: -283.504 Base-Backbone interact. energy: -1.657 local terms energy: -310.014938 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -83.122 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1137.552106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.552106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.552106 (E_RNA) where: Base-Base interactions energy: -670.254 where: short stacking energy: -288.823 Base-Backbone interact. energy: -2.097 local terms energy: -294.200481 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -66.852 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -79.033 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1084.410760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.410760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.410760 (E_RNA) where: Base-Base interactions energy: -642.140 where: short stacking energy: -257.650 Base-Backbone interact. energy: -0.781 local terms energy: -270.489692 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1061.346310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.346310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.346310 (E_RNA) where: Base-Base interactions energy: -621.241 where: short stacking energy: -260.267 Base-Backbone interact. energy: -0.815 local terms energy: -268.290035 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -77.767 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1000.704341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.704341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.904341 (E_RNA) where: Base-Base interactions energy: -591.953 where: short stacking energy: -224.801 Base-Backbone interact. energy: -1.173 local terms energy: -234.779006 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -993.637566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.637566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.637566 (E_RNA) where: Base-Base interactions energy: -578.499 where: short stacking energy: -237.709 Base-Backbone interact. energy: -1.891 local terms energy: -242.248187 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -921.348123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.348123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.548123 (E_RNA) where: Base-Base interactions energy: -537.832 where: short stacking energy: -217.961 Base-Backbone interact. energy: -1.030 local terms energy: -218.685805 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -927.545207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.545207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.545207 (E_RNA) where: Base-Base interactions energy: -544.320 where: short stacking energy: -208.442 Base-Backbone interact. energy: -0.711 local terms energy: -220.513965 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -884.269833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.269833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.469833 (E_RNA) where: Base-Base interactions energy: -530.181 where: short stacking energy: -230.320 Base-Backbone interact. energy: 0.968 local terms energy: -200.257040 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -844.524080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.524080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.124080 (E_RNA) where: Base-Base interactions energy: -496.147 where: short stacking energy: -199.300 Base-Backbone interact. energy: -0.990 local terms energy: -188.986738 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1158.773648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.773648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.773648 (E_RNA) where: Base-Base interactions energy: -689.342 where: short stacking energy: -283.483 Base-Backbone interact. energy: 1.294 local terms energy: -299.726249 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -80.286 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1161.545253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.545253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.145253 (E_RNA) where: Base-Base interactions energy: -687.723 where: short stacking energy: -291.395 Base-Backbone interact. energy: -0.932 local terms energy: -305.489897 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -66.902 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -84.571 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1072.875779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.875779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.075779 (E_RNA) where: Base-Base interactions energy: -615.892 where: short stacking energy: -251.213 Base-Backbone interact. energy: -1.960 local terms energy: -282.224274 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -72.766 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1067.737994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.737994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.937994 (E_RNA) where: Base-Base interactions energy: -609.274 where: short stacking energy: -240.779 Base-Backbone interact. energy: -1.614 local terms energy: -284.050340 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -79.544 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1015.886284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.886284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.686284 (E_RNA) where: Base-Base interactions energy: -586.425 where: short stacking energy: -239.445 Base-Backbone interact. energy: 1.128 local terms energy: -261.388886 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -69.296 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -969.549224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.549224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.749224 (E_RNA) where: Base-Base interactions energy: -548.347 where: short stacking energy: -233.350 Base-Backbone interact. energy: -1.151 local terms energy: -247.251296 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -987.393433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.393433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.993433 (E_RNA) where: Base-Base interactions energy: -572.185 where: short stacking energy: -242.187 Base-Backbone interact. energy: -1.745 local terms energy: -246.063765 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -71.924 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -894.734297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.734297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.334297 (E_RNA) where: Base-Base interactions energy: -493.994 where: short stacking energy: -184.180 Base-Backbone interact. energy: -0.563 local terms energy: -232.777604 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -861.862376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.862376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.062376 (E_RNA) where: Base-Base interactions energy: -503.825 where: short stacking energy: -206.349 Base-Backbone interact. energy: 5.454 local terms energy: -208.691577 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -849.586942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.586942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.386942 (E_RNA) where: Base-Base interactions energy: -469.230 where: short stacking energy: -186.193 Base-Backbone interact. energy: 2.528 local terms energy: -222.684712 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1171.822077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.822077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.822077 (E_RNA) where: Base-Base interactions energy: -698.015 where: short stacking energy: -289.908 Base-Backbone interact. energy: -1.925 local terms energy: -300.881687 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -68.495 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -88.206 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1134.011245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.011245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.411245 (E_RNA) where: Base-Base interactions energy: -668.788 where: short stacking energy: -283.562 Base-Backbone interact. energy: -0.788 local terms energy: -298.834758 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -61.986 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -83.064 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1070.430304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.430304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.630304 (E_RNA) where: Base-Base interactions energy: -615.649 where: short stacking energy: -259.032 Base-Backbone interact. energy: -1.848 local terms energy: -280.133100 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -69.975 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1075.325764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.325764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.125764 (E_RNA) where: Base-Base interactions energy: -632.589 where: short stacking energy: -259.536 Base-Backbone interact. energy: 0.882 local terms energy: -274.418757 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -78.979 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -990.767594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.767594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.767594 (E_RNA) where: Base-Base interactions energy: -564.041 where: short stacking energy: -213.590 Base-Backbone interact. energy: 0.319 local terms energy: -256.046212 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -65.718 flat angles P-C4'-P energy: -47.465 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -938.625827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.625827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.225827 (E_RNA) where: Base-Base interactions energy: -526.745 where: short stacking energy: -216.605 Base-Backbone interact. energy: -0.716 local terms energy: -243.764979 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -55.788 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -961.871606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.871606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.071606 (E_RNA) where: Base-Base interactions energy: -556.444 where: short stacking energy: -225.267 Base-Backbone interact. energy: -1.529 local terms energy: -240.097992 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -941.211062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.211062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.211062 (E_RNA) where: Base-Base interactions energy: -524.582 where: short stacking energy: -219.927 Base-Backbone interact. energy: -0.432 local terms energy: -245.197024 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -884.613229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.613229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.213229 (E_RNA) where: Base-Base interactions energy: -512.016 where: short stacking energy: -200.523 Base-Backbone interact. energy: -1.332 local terms energy: -221.864998 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -877.629819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.629819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.629819 (E_RNA) where: Base-Base interactions energy: -486.951 where: short stacking energy: -191.263 Base-Backbone interact. energy: 2.046 local terms energy: -230.725184 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1135.369673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.369673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.969673 (E_RNA) where: Base-Base interactions energy: -673.927 where: short stacking energy: -277.828 Base-Backbone interact. energy: -1.508 local terms energy: -292.535167 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -81.366 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1147.580869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.580869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.780869 (E_RNA) where: Base-Base interactions energy: -687.872 where: short stacking energy: -300.101 Base-Backbone interact. energy: -0.487 local terms energy: -286.421882 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -85.388 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1103.531064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.531064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.131064 (E_RNA) where: Base-Base interactions energy: -648.464 where: short stacking energy: -261.528 Base-Backbone interact. energy: -0.305 local terms energy: -287.362515 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -81.481 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1053.158677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.158677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.358677 (E_RNA) where: Base-Base interactions energy: -612.660 where: short stacking energy: -256.094 Base-Backbone interact. energy: -1.310 local terms energy: -266.389552 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -72.365 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1035.530270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.530270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.730270 (E_RNA) where: Base-Base interactions energy: -599.439 where: short stacking energy: -253.116 Base-Backbone interact. energy: 0.619 local terms energy: -263.910531 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -65.163 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -948.283262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.283262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.483262 (E_RNA) where: Base-Base interactions energy: -530.364 where: short stacking energy: -213.140 Base-Backbone interact. energy: 2.385 local terms energy: -247.504393 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -947.228241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.228241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.828241 (E_RNA) where: Base-Base interactions energy: -549.084 where: short stacking energy: -228.270 Base-Backbone interact. energy: 0.870 local terms energy: -231.614869 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -903.190587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.190587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.990587 (E_RNA) where: Base-Base interactions energy: -509.116 where: short stacking energy: -201.618 Base-Backbone interact. energy: -0.414 local terms energy: -224.460833 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -860.824766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.824766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.624766 (E_RNA) where: Base-Base interactions energy: -477.501 where: short stacking energy: -195.909 Base-Backbone interact. energy: 1.309 local terms energy: -224.432875 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -872.968169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.968169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.568169 (E_RNA) where: Base-Base interactions energy: -486.082 where: short stacking energy: -180.033 Base-Backbone interact. energy: -0.389 local terms energy: -219.096476 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1153.653456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.653456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.253456 (E_RNA) where: Base-Base interactions energy: -674.879 where: short stacking energy: -282.158 Base-Backbone interact. energy: -1.447 local terms energy: -309.927479 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -84.509 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1139.476011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.476011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.676011 (E_RNA) where: Base-Base interactions energy: -675.056 where: short stacking energy: -275.486 Base-Backbone interact. energy: -0.592 local terms energy: -291.028668 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -46.743 tors. eta vs tors. theta energy: -78.995 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1079.362727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.362727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.362727 (E_RNA) where: Base-Base interactions energy: -634.432 where: short stacking energy: -266.074 Base-Backbone interact. energy: -1.027 local terms energy: -272.903704 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1048.884061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.884061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.084061 (E_RNA) where: Base-Base interactions energy: -626.522 where: short stacking energy: -257.295 Base-Backbone interact. energy: 0.974 local terms energy: -250.536169 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -58.547 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1018.129189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.129189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.329189 (E_RNA) where: Base-Base interactions energy: -582.298 where: short stacking energy: -242.837 Base-Backbone interact. energy: -1.416 local terms energy: -261.615307 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -67.098 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -984.238174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.238174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.438174 (E_RNA) where: Base-Base interactions energy: -569.432 where: short stacking energy: -219.933 Base-Backbone interact. energy: -1.453 local terms energy: -240.552766 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -934.329132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.329132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.929132 (E_RNA) where: Base-Base interactions energy: -541.844 where: short stacking energy: -226.514 Base-Backbone interact. energy: 0.569 local terms energy: -234.654217 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -891.088770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.088770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.688770 (E_RNA) where: Base-Base interactions energy: -508.212 where: short stacking energy: -222.642 Base-Backbone interact. energy: -1.210 local terms energy: -223.266445 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -877.926842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.926842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.326842 (E_RNA) where: Base-Base interactions energy: -502.635 where: short stacking energy: -201.564 Base-Backbone interact. energy: 1.905 local terms energy: -211.597068 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -853.403611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.403611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.203611 (E_RNA) where: Base-Base interactions energy: -484.407 where: short stacking energy: -193.670 Base-Backbone interact. energy: 0.337 local terms energy: -200.133839 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1144.100235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.100235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.700235 (E_RNA) where: Base-Base interactions energy: -672.146 where: short stacking energy: -277.386 Base-Backbone interact. energy: -0.833 local terms energy: -303.721942 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1128.679691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.679691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.479691 (E_RNA) where: Base-Base interactions energy: -665.054 where: short stacking energy: -280.541 Base-Backbone interact. energy: -0.836 local terms energy: -293.589865 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -51.580 tors. eta vs tors. theta energy: -74.740 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1085.164595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.164595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.364595 (E_RNA) where: Base-Base interactions energy: -644.996 where: short stacking energy: -252.349 Base-Backbone interact. energy: -1.082 local terms energy: -275.286187 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -70.938 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1078.451279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.451279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.251279 (E_RNA) where: Base-Base interactions energy: -639.126 where: short stacking energy: -247.644 Base-Backbone interact. energy: -1.656 local terms energy: -268.469428 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -51.912 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1026.480882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.480882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.080882 (E_RNA) where: Base-Base interactions energy: -585.982 where: short stacking energy: -239.157 Base-Backbone interact. energy: -0.923 local terms energy: -272.175728 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -64.034 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1013.201923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.201923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.601923 (E_RNA) where: Base-Base interactions energy: -589.747 where: short stacking energy: -265.510 Base-Backbone interact. energy: 0.076 local terms energy: -257.930725 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -70.992 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -939.007851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.007851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.807851 (E_RNA) where: Base-Base interactions energy: -531.374 where: short stacking energy: -205.918 Base-Backbone interact. energy: -1.249 local terms energy: -237.185230 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -61.895 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -915.031884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.031884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.631884 (E_RNA) where: Base-Base interactions energy: -515.245 where: short stacking energy: -212.445 Base-Backbone interact. energy: -1.897 local terms energy: -230.489920 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -897.137644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.137644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.937644 (E_RNA) where: Base-Base interactions energy: -494.715 where: short stacking energy: -196.111 Base-Backbone interact. energy: 0.725 local terms energy: -233.947178 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -857.930707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.930707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.330707 (E_RNA) where: Base-Base interactions energy: -483.483 where: short stacking energy: -188.007 Base-Backbone interact. energy: -0.574 local terms energy: -208.273359 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1149.881648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.881648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.481648 (E_RNA) where: Base-Base interactions energy: -680.448 where: short stacking energy: -295.150 Base-Backbone interact. energy: -1.256 local terms energy: -300.777231 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -82.540 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1158.500836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.500836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.300836 (E_RNA) where: Base-Base interactions energy: -697.008 where: short stacking energy: -288.894 Base-Backbone interact. energy: -1.124 local terms energy: -291.169350 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -78.324 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1100.064562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.064562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.664562 (E_RNA) where: Base-Base interactions energy: -661.536 where: short stacking energy: -267.926 Base-Backbone interact. energy: -1.433 local terms energy: -269.696519 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -76.070 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1044.074867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.074867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.274867 (E_RNA) where: Base-Base interactions energy: -600.865 where: short stacking energy: -273.201 Base-Backbone interact. energy: 0.874 local terms energy: -271.284753 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -74.858 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1039.250918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.250918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.250918 (E_RNA) where: Base-Base interactions energy: -615.406 where: short stacking energy: -251.420 Base-Backbone interact. energy: -2.225 local terms energy: -250.620187 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -990.105630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.105630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.105630 (E_RNA) where: Base-Base interactions energy: -560.481 where: short stacking energy: -236.388 Base-Backbone interact. energy: 0.650 local terms energy: -259.274274 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -938.577863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.577863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.777863 (E_RNA) where: Base-Base interactions energy: -528.241 where: short stacking energy: -203.374 Base-Backbone interact. energy: -1.935 local terms energy: -244.601263 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -935.055583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.055583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.855583 (E_RNA) where: Base-Base interactions energy: -525.482 where: short stacking energy: -220.853 Base-Backbone interact. energy: 2.676 local terms energy: -243.049897 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -899.899283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.899283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.299283 (E_RNA) where: Base-Base interactions energy: -509.968 where: short stacking energy: -221.973 Base-Backbone interact. energy: 5.952 local terms energy: -230.283168 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -874.529383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.529383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.729383 (E_RNA) where: Base-Base interactions energy: -494.284 where: short stacking energy: -188.409 Base-Backbone interact. energy: 1.290 local terms energy: -217.734519 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1157.025197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.025197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.025197 (E_RNA) where: Base-Base interactions energy: -685.410 where: short stacking energy: -282.036 Base-Backbone interact. energy: 1.648 local terms energy: -302.263088 where: bonds (distance) C4'-P energy: -60.974 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -80.692 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1125.794776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.794776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.194776 (E_RNA) where: Base-Base interactions energy: -673.953 where: short stacking energy: -270.867 Base-Backbone interact. energy: 0.145 local terms energy: -286.386523 where: bonds (distance) C4'-P energy: -60.741 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1101.308564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.308564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.708564 (E_RNA) where: Base-Base interactions energy: -649.875 where: short stacking energy: -265.553 Base-Backbone interact. energy: 0.003 local terms energy: -285.836678 where: bonds (distance) C4'-P energy: -56.734 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -75.826 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1034.364428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.364428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.364428 (E_RNA) where: Base-Base interactions energy: -590.354 where: short stacking energy: -255.702 Base-Backbone interact. energy: -1.177 local terms energy: -271.832937 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1015.813360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.813360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.813360 (E_RNA) where: Base-Base interactions energy: -590.271 where: short stacking energy: -262.135 Base-Backbone interact. energy: -1.078 local terms energy: -253.464382 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -72.483 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1015.508736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.508736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.708736 (E_RNA) where: Base-Base interactions energy: -602.683 where: short stacking energy: -249.991 Base-Backbone interact. energy: -1.411 local terms energy: -238.615378 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -69.857 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -935.464481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.464481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.464481 (E_RNA) where: Base-Base interactions energy: -535.701 where: short stacking energy: -223.739 Base-Backbone interact. energy: 2.504 local terms energy: -240.267415 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -915.350531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.350531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.950531 (E_RNA) where: Base-Base interactions energy: -518.838 where: short stacking energy: -208.901 Base-Backbone interact. energy: -0.743 local terms energy: -228.369563 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -906.113136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.113136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.113136 (E_RNA) where: Base-Base interactions energy: -520.083 where: short stacking energy: -204.420 Base-Backbone interact. energy: -1.580 local terms energy: -222.450454 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -883.838210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.838210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.438210 (E_RNA) where: Base-Base interactions energy: -497.864 where: short stacking energy: -189.220 Base-Backbone interact. energy: -1.596 local terms energy: -216.978458 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1154.876286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.876286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.076286 (E_RNA) where: Base-Base interactions energy: -691.128 where: short stacking energy: -285.639 Base-Backbone interact. energy: 0.499 local terms energy: -291.447606 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -82.806 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1126.790873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.790873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.990873 (E_RNA) where: Base-Base interactions energy: -681.774 where: short stacking energy: -274.654 Base-Backbone interact. energy: -0.316 local terms energy: -280.900716 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1109.150418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.150418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.550418 (E_RNA) where: Base-Base interactions energy: -672.239 where: short stacking energy: -267.478 Base-Backbone interact. energy: -1.785 local terms energy: -269.526904 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -82.694 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1035.483633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.483633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.083633 (E_RNA) where: Base-Base interactions energy: -602.819 where: short stacking energy: -259.199 Base-Backbone interact. energy: -0.303 local terms energy: -264.961726 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1055.685584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.685584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.485584 (E_RNA) where: Base-Base interactions energy: -615.997 where: short stacking energy: -259.153 Base-Backbone interact. energy: -1.007 local terms energy: -269.481397 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -68.292 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1016.837812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.837812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.637812 (E_RNA) where: Base-Base interactions energy: -597.800 where: short stacking energy: -240.863 Base-Backbone interact. energy: -0.210 local terms energy: -249.627467 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -917.533824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.533824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.933824 (E_RNA) where: Base-Base interactions energy: -513.504 where: short stacking energy: -197.311 Base-Backbone interact. energy: -1.752 local terms energy: -236.677581 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -933.516720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.516720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.916720 (E_RNA) where: Base-Base interactions energy: -513.862 where: short stacking energy: -225.818 Base-Backbone interact. energy: -0.560 local terms energy: -253.494582 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -892.704518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.704518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.904518 (E_RNA) where: Base-Base interactions energy: -499.073 where: short stacking energy: -201.509 Base-Backbone interact. energy: -0.318 local terms energy: -229.513495 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -58.285 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -908.816164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.816164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.416164 (E_RNA) where: Base-Base interactions energy: -517.194 where: short stacking energy: -203.075 Base-Backbone interact. energy: -0.534 local terms energy: -223.688671 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1169.666600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.666600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.866600 (E_RNA) where: Base-Base interactions energy: -694.186 where: short stacking energy: -278.663 Base-Backbone interact. energy: -0.715 local terms energy: -301.965803 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -85.289 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1134.875295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.875295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.275295 (E_RNA) where: Base-Base interactions energy: -687.657 where: short stacking energy: -275.495 Base-Backbone interact. energy: -1.318 local terms energy: -280.300131 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -80.538 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1076.161976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.161976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.561976 (E_RNA) where: Base-Base interactions energy: -631.871 where: short stacking energy: -248.714 Base-Backbone interact. energy: -1.740 local terms energy: -276.951515 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -73.256 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1023.476087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.476087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.476087 (E_RNA) where: Base-Base interactions energy: -603.545 where: short stacking energy: -222.362 Base-Backbone interact. energy: -0.616 local terms energy: -248.315200 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -54.388 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -996.321937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.321937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.321937 (E_RNA) where: Base-Base interactions energy: -561.401 where: short stacking energy: -227.499 Base-Backbone interact. energy: 1.368 local terms energy: -265.288949 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -978.833730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.833730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.833730 (E_RNA) where: Base-Base interactions energy: -561.495 where: short stacking energy: -226.107 Base-Backbone interact. energy: 0.240 local terms energy: -246.577802 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -60.812 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -945.941421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.941421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.541421 (E_RNA) where: Base-Base interactions energy: -533.861 where: short stacking energy: -235.388 Base-Backbone interact. energy: -0.213 local terms energy: -244.467923 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -871.767243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.767243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.767243 (E_RNA) where: Base-Base interactions energy: -498.823 where: short stacking energy: -197.603 Base-Backbone interact. energy: 0.980 local terms energy: -211.923750 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -855.209611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.209611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.609611 (E_RNA) where: Base-Base interactions energy: -483.867 where: short stacking energy: -174.795 Base-Backbone interact. energy: 0.250 local terms energy: -214.992906 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -878.040727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.040727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.840727 (E_RNA) where: Base-Base interactions energy: -508.055 where: short stacking energy: -203.924 Base-Backbone interact. energy: 1.306 local terms energy: -211.091761 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1204.780369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.780369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.580369 (E_RNA) where: Base-Base interactions energy: -740.425 where: short stacking energy: -295.113 Base-Backbone interact. energy: -1.535 local terms energy: -293.619533 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -64.308 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -81.975 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1121.242477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.242477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.242477 (E_RNA) where: Base-Base interactions energy: -666.616 where: short stacking energy: -266.808 Base-Backbone interact. energy: -1.027 local terms energy: -291.598883 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -81.320 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1104.273280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.273280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.673280 (E_RNA) where: Base-Base interactions energy: -649.389 where: short stacking energy: -257.914 Base-Backbone interact. energy: -0.688 local terms energy: -288.597012 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -78.061 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1029.371361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.371361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.171361 (E_RNA) where: Base-Base interactions energy: -594.523 where: short stacking energy: -256.035 Base-Backbone interact. energy: -0.998 local terms energy: -264.650916 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -76.995 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1011.289451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.289451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.089451 (E_RNA) where: Base-Base interactions energy: -580.698 where: short stacking energy: -234.532 Base-Backbone interact. energy: -0.457 local terms energy: -260.934718 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -47.242 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1008.141520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.141520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.141520 (E_RNA) where: Base-Base interactions energy: -589.083 where: short stacking energy: -238.480 Base-Backbone interact. energy: -0.760 local terms energy: -256.297946 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -66.640 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -932.565191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.565191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.765191 (E_RNA) where: Base-Base interactions energy: -524.050 where: short stacking energy: -218.153 Base-Backbone interact. energy: -0.435 local terms energy: -235.279810 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -896.958974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.958974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.558974 (E_RNA) where: Base-Base interactions energy: -516.693 where: short stacking energy: -205.189 Base-Backbone interact. energy: -1.189 local terms energy: -220.676653 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -901.048536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.048536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.248536 (E_RNA) where: Base-Base interactions energy: -483.625 where: short stacking energy: -206.311 Base-Backbone interact. energy: -2.624 local terms energy: -250.999852 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -895.518999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.518999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.518999 (E_RNA) where: Base-Base interactions energy: -495.647 where: short stacking energy: -195.307 Base-Backbone interact. energy: 2.256 local terms energy: -231.127684 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1176.973239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.973239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.773239 (E_RNA) where: Base-Base interactions energy: -708.159 where: short stacking energy: -290.253 Base-Backbone interact. energy: -0.631 local terms energy: -298.983632 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -86.285 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1146.925232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.925232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.325232 (E_RNA) where: Base-Base interactions energy: -696.752 where: short stacking energy: -277.777 Base-Backbone interact. energy: -1.068 local terms energy: -283.505085 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -78.977 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1113.939473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.939473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.539473 (E_RNA) where: Base-Base interactions energy: -654.075 where: short stacking energy: -268.698 Base-Backbone interact. energy: -0.384 local terms energy: -292.080413 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -76.312 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1033.602931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.602931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.402931 (E_RNA) where: Base-Base interactions energy: -614.411 where: short stacking energy: -256.690 Base-Backbone interact. energy: -2.209 local terms energy: -247.782439 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -75.818 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1001.130633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.130633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.730633 (E_RNA) where: Base-Base interactions energy: -568.044 where: short stacking energy: -248.044 Base-Backbone interact. energy: -0.646 local terms energy: -265.041127 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -68.427 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -69.570 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -963.436064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.436064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.436064 (E_RNA) where: Base-Base interactions energy: -538.691 where: short stacking energy: -222.388 Base-Backbone interact. energy: 0.157 local terms energy: -253.901345 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -950.283926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.283926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.883926 (E_RNA) where: Base-Base interactions energy: -548.748 where: short stacking energy: -210.057 Base-Backbone interact. energy: -0.453 local terms energy: -242.683069 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -910.058074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.058074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.858074 (E_RNA) where: Base-Base interactions energy: -519.600 where: short stacking energy: -204.216 Base-Backbone interact. energy: -1.308 local terms energy: -228.950542 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -911.354422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.354422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.954422 (E_RNA) where: Base-Base interactions energy: -516.593 where: short stacking energy: -226.643 Base-Backbone interact. energy: -1.031 local terms energy: -226.330395 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -868.441827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.441827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.641827 (E_RNA) where: Base-Base interactions energy: -489.577 where: short stacking energy: -203.649 Base-Backbone interact. energy: -0.864 local terms energy: -214.200230 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1164.626171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.626171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.626171 (E_RNA) where: Base-Base interactions energy: -699.749 where: short stacking energy: -297.654 Base-Backbone interact. energy: -1.460 local terms energy: -292.416823 where: bonds (distance) C4'-P energy: -58.932 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -83.024 Dist. restrs. and SS energy: -171.000 (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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1108.224413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.224413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.424413 (E_RNA) where: Base-Base interactions energy: -643.942 where: short stacking energy: -271.098 Base-Backbone interact. energy: -0.284 local terms energy: -291.198372 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -73.170 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1121.501300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.501300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.701300 (E_RNA) where: Base-Base interactions energy: -658.317 where: short stacking energy: -270.543 Base-Backbone interact. energy: -1.531 local terms energy: -297.853459 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -65.695 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -80.656 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1042.345518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.345518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.345518 (E_RNA) where: Base-Base interactions energy: -620.039 where: short stacking energy: -262.930 Base-Backbone interact. energy: -1.964 local terms energy: -249.342853 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1021.176149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.176149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.576149 (E_RNA) where: Base-Base interactions energy: -599.360 where: short stacking energy: -266.369 Base-Backbone interact. energy: 0.273 local terms energy: -256.488871 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -63.363 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -63.944 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -991.868828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.868828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.668828 (E_RNA) where: Base-Base interactions energy: -575.501 where: short stacking energy: -235.935 Base-Backbone interact. energy: -1.969 local terms energy: -245.198352 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -60.278 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -970.567024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.567024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.767024 (E_RNA) where: Base-Base interactions energy: -551.171 where: short stacking energy: -235.812 Base-Backbone interact. energy: 3.467 local terms energy: -259.063547 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -925.453177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.453177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.253177 (E_RNA) where: Base-Base interactions energy: -525.413 where: short stacking energy: -211.166 Base-Backbone interact. energy: -0.887 local terms energy: -238.952933 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -915.540230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.540230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.340230 (E_RNA) where: Base-Base interactions energy: -533.865 where: short stacking energy: -217.799 Base-Backbone interact. energy: -1.448 local terms energy: -211.027446 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -834.689249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.689249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.489249 (E_RNA) where: Base-Base interactions energy: -465.835 where: short stacking energy: -184.166 Base-Backbone interact. energy: -0.911 local terms energy: -207.743250 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1174.695438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.695438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.695438 (E_RNA) where: Base-Base interactions energy: -688.718 where: short stacking energy: -289.445 Base-Backbone interact. energy: 0.050 local terms energy: -315.027541 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -68.507 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -89.153 Dist. restrs. and SS energy: -171.000 (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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1095.160420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.160420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.360420 (E_RNA) where: Base-Base interactions energy: -630.293 where: short stacking energy: -261.517 Base-Backbone interact. energy: 1.311 local terms energy: -293.378599 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -49.173 tors. eta vs tors. theta energy: -71.593 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1111.651184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.651184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.051184 (E_RNA) where: Base-Base interactions energy: -667.173 where: short stacking energy: -272.233 Base-Backbone interact. energy: -1.657 local terms energy: -277.220413 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1055.537414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.537414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.537414 (E_RNA) where: Base-Base interactions energy: -613.018 where: short stacking energy: -238.205 Base-Backbone interact. energy: -1.276 local terms energy: -270.243191 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -67.985 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1016.014684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.014684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.014684 (E_RNA) where: Base-Base interactions energy: -593.882 where: short stacking energy: -247.449 Base-Backbone interact. energy: 0.379 local terms energy: -260.512044 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -970.527265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.527265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.327265 (E_RNA) where: Base-Base interactions energy: -544.383 where: short stacking energy: -231.372 Base-Backbone interact. energy: -2.401 local terms energy: -254.543406 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -982.360451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.360451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.360451 (E_RNA) where: Base-Base interactions energy: -568.737 where: short stacking energy: -241.035 Base-Backbone interact. energy: 1.826 local terms energy: -253.449019 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -72.003 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -904.121937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.121937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.721937 (E_RNA) where: Base-Base interactions energy: -523.945 where: short stacking energy: -200.502 Base-Backbone interact. energy: -1.042 local terms energy: -220.734615 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -916.373554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.373554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.973554 (E_RNA) where: Base-Base interactions energy: -545.915 where: short stacking energy: -214.606 Base-Backbone interact. energy: -0.980 local terms energy: -202.078568 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -855.458106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.458106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.658106 (E_RNA) where: Base-Base interactions energy: -486.618 where: short stacking energy: -193.940 Base-Backbone interact. energy: -0.308 local terms energy: -204.732133 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1174.706595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.706595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.906595 (E_RNA) where: Base-Base interactions energy: -701.027 where: short stacking energy: -295.300 Base-Backbone interact. energy: -0.382 local terms energy: -300.498177 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -47.040 tors. eta vs tors. theta energy: -83.982 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1136.133600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.133600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.333600 (E_RNA) where: Base-Base interactions energy: -693.402 where: short stacking energy: -274.296 Base-Backbone interact. energy: -1.159 local terms energy: -277.772025 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -78.862 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1097.298301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.298301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.498301 (E_RNA) where: Base-Base interactions energy: -640.996 where: short stacking energy: -260.560 Base-Backbone interact. energy: -1.275 local terms energy: -282.227165 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -77.085 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1037.048869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.048869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.048869 (E_RNA) where: Base-Base interactions energy: -611.099 where: short stacking energy: -250.936 Base-Backbone interact. energy: -1.133 local terms energy: -253.816904 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -76.901 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1035.009847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.009847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.809847 (E_RNA) where: Base-Base interactions energy: -603.494 where: short stacking energy: -245.806 Base-Backbone interact. energy: -0.744 local terms energy: -261.572523 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1001.922782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.922782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.322782 (E_RNA) where: Base-Base interactions energy: -576.315 where: short stacking energy: -231.663 Base-Backbone interact. energy: -1.000 local terms energy: -259.007318 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -68.648 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -959.216983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.216983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.016983 (E_RNA) where: Base-Base interactions energy: -542.098 where: short stacking energy: -220.846 Base-Backbone interact. energy: -0.944 local terms energy: -246.974052 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -899.752776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.752776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.952776 (E_RNA) where: Base-Base interactions energy: -510.534 where: short stacking energy: -210.106 Base-Backbone interact. energy: -1.013 local terms energy: -215.405912 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -54.399 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -917.855842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.855842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.055842 (E_RNA) where: Base-Base interactions energy: -535.007 where: short stacking energy: -228.522 Base-Backbone interact. energy: -0.715 local terms energy: -218.333863 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -845.491620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.491620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.691620 (E_RNA) where: Base-Base interactions energy: -481.703 where: short stacking energy: -188.803 Base-Backbone interact. energy: -0.820 local terms energy: -199.168560 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1148.773385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.773385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.173385 (E_RNA) where: Base-Base interactions energy: -676.041 where: short stacking energy: -274.369 Base-Backbone interact. energy: -1.338 local terms energy: -305.795061 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -64.614 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -79.225 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1151.281369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.281369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.281369 (E_RNA) where: Base-Base interactions energy: -671.694 where: short stacking energy: -278.415 Base-Backbone interact. energy: -1.244 local terms energy: -307.343007 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -86.593 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1106.042135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.042135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.042135 (E_RNA) where: Base-Base interactions energy: -649.030 where: short stacking energy: -260.443 Base-Backbone interact. energy: 2.453 local terms energy: -288.465414 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -78.597 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1058.044769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.044769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.044769 (E_RNA) where: Base-Base interactions energy: -606.730 where: short stacking energy: -244.315 Base-Backbone interact. energy: -0.256 local terms energy: -280.058650 where: bonds (distance) C4'-P energy: -58.849 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -61.707 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -66.401 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1014.467774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.467774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.667774 (E_RNA) where: Base-Base interactions energy: -577.093 where: short stacking energy: -236.897 Base-Backbone interact. energy: -0.041 local terms energy: -273.533383 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -992.548511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.548511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.148511 (E_RNA) where: Base-Base interactions energy: -590.698 where: short stacking energy: -247.590 Base-Backbone interact. energy: 6.316 local terms energy: -249.767200 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -65.683 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -953.545774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.545774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.745774 (E_RNA) where: Base-Base interactions energy: -571.024 where: short stacking energy: -237.785 Base-Backbone interact. energy: 3.172 local terms energy: -221.893005 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -917.991545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.991545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.591545 (E_RNA) where: Base-Base interactions energy: -510.462 where: short stacking energy: -207.830 Base-Backbone interact. energy: -0.468 local terms energy: -239.661539 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -905.241529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.241529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.641529 (E_RNA) where: Base-Base interactions energy: -507.358 where: short stacking energy: -206.785 Base-Backbone interact. energy: -0.825 local terms energy: -231.458104 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -56.752 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -868.385430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.385430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.585430 (E_RNA) where: Base-Base interactions energy: -487.234 where: short stacking energy: -195.277 Base-Backbone interact. energy: -3.133 local terms energy: -214.218186 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1151.869159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.869159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.269159 (E_RNA) where: Base-Base interactions energy: -696.101 where: short stacking energy: -291.561 Base-Backbone interact. energy: -2.340 local terms energy: -287.828635 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -83.128 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1122.698916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.698916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.498916 (E_RNA) where: Base-Base interactions energy: -660.433 where: short stacking energy: -277.421 Base-Backbone interact. energy: -0.905 local terms energy: -292.160659 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -80.425 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1117.575815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.575815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.375815 (E_RNA) where: Base-Base interactions energy: -658.830 where: short stacking energy: -272.469 Base-Backbone interact. energy: -2.219 local terms energy: -287.327151 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -85.590 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1069.511964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.511964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.511964 (E_RNA) where: Base-Base interactions energy: -620.849 where: short stacking energy: -247.256 Base-Backbone interact. energy: -0.819 local terms energy: -276.843283 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -76.227 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1019.745287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.745287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.745287 (E_RNA) where: Base-Base interactions energy: -593.718 where: short stacking energy: -243.343 Base-Backbone interact. energy: 3.082 local terms energy: -267.109066 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1006.372732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.372732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.372732 (E_RNA) where: Base-Base interactions energy: -582.091 where: short stacking energy: -242.088 Base-Backbone interact. energy: -0.832 local terms energy: -261.450257 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -926.347403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.347403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.147403 (E_RNA) where: Base-Base interactions energy: -521.413 where: short stacking energy: -221.393 Base-Backbone interact. energy: -0.426 local terms energy: -235.308767 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -942.900153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.900153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.500153 (E_RNA) where: Base-Base interactions energy: -539.604 where: short stacking energy: -233.728 Base-Backbone interact. energy: -1.266 local terms energy: -234.630266 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -901.285200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.285200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.485200 (E_RNA) where: Base-Base interactions energy: -522.425 where: short stacking energy: -205.129 Base-Backbone interact. energy: 3.725 local terms energy: -209.785102 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -847.969468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.969468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.769468 (E_RNA) where: Base-Base interactions energy: -487.041 where: short stacking energy: -190.840 Base-Backbone interact. energy: -0.455 local terms energy: -200.273770 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1144.700480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.700480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.900480 (E_RNA) where: Base-Base interactions energy: -689.235 where: short stacking energy: -288.436 Base-Backbone interact. energy: 1.985 local terms energy: -293.650460 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -82.416 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1126.491102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.491102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.491102 (E_RNA) where: Base-Base interactions energy: -670.762 where: short stacking energy: -276.601 Base-Backbone interact. energy: -0.468 local terms energy: -284.261151 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -79.632 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1131.787704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.787704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.187704 (E_RNA) where: Base-Base interactions energy: -676.643 where: short stacking energy: -296.248 Base-Backbone interact. energy: 1.817 local terms energy: -291.361636 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -88.119 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1062.747218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.747218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.547218 (E_RNA) where: Base-Base interactions energy: -627.672 where: short stacking energy: -258.926 Base-Backbone interact. energy: 0.602 local terms energy: -266.476421 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -73.644 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1008.543369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.543369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.943369 (E_RNA) where: Base-Base interactions energy: -580.049 where: short stacking energy: -249.072 Base-Backbone interact. energy: 0.427 local terms energy: -263.321781 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1005.693695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.693695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.893695 (E_RNA) where: Base-Base interactions energy: -591.296 where: short stacking energy: -252.489 Base-Backbone interact. energy: 3.442 local terms energy: -254.040094 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -71.037 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -933.285093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.285093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.085093 (E_RNA) where: Base-Base interactions energy: -507.740 where: short stacking energy: -201.875 Base-Backbone interact. energy: -0.119 local terms energy: -256.225805 where: bonds (distance) C4'-P energy: -60.304 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -915.093151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.093151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.093151 (E_RNA) where: Base-Base interactions energy: -516.721 where: short stacking energy: -204.135 Base-Backbone interact. energy: -1.909 local terms energy: -225.463006 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -896.625668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.625668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.225668 (E_RNA) where: Base-Base interactions energy: -488.450 where: short stacking energy: -202.488 Base-Backbone interact. energy: -0.787 local terms energy: -239.989478 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -844.567784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.567784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.167784 (E_RNA) where: Base-Base interactions energy: -485.236 where: short stacking energy: -199.677 Base-Backbone interact. energy: 1.028 local terms energy: -201.958956 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1168.419256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.419256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.619256 (E_RNA) where: Base-Base interactions energy: -712.364 where: short stacking energy: -286.411 Base-Backbone interact. energy: -0.272 local terms energy: -291.983431 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -61.864 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -87.282 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1126.152441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.152441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.352441 (E_RNA) where: Base-Base interactions energy: -672.534 where: short stacking energy: -269.024 Base-Backbone interact. energy: -1.764 local terms energy: -279.054978 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -71.325 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1128.677205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.677205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.677205 (E_RNA) where: Base-Base interactions energy: -662.144 where: short stacking energy: -284.470 Base-Backbone interact. energy: -0.199 local terms energy: -295.334087 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -58.647 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -83.071 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1078.558804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.558804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.358804 (E_RNA) where: Base-Base interactions energy: -619.170 where: short stacking energy: -275.769 Base-Backbone interact. energy: -2.240 local terms energy: -287.948923 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -88.990 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1001.461112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.461112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.661112 (E_RNA) where: Base-Base interactions energy: -583.238 where: short stacking energy: -251.938 Base-Backbone interact. energy: 0.155 local terms energy: -254.577492 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1000.104926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.104926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.504926 (E_RNA) where: Base-Base interactions energy: -590.463 where: short stacking energy: -244.559 Base-Backbone interact. energy: -0.679 local terms energy: -243.362931 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -66.989 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -950.732137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.732137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.732137 (E_RNA) where: Base-Base interactions energy: -538.265 where: short stacking energy: -215.393 Base-Backbone interact. energy: 0.985 local terms energy: -242.452099 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -55.156 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -931.644020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.644020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.844020 (E_RNA) where: Base-Base interactions energy: -534.846 where: short stacking energy: -207.714 Base-Backbone interact. energy: 1.275 local terms energy: -234.273307 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -896.087920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.087920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.887920 (E_RNA) where: Base-Base interactions energy: -507.913 where: short stacking energy: -202.657 Base-Backbone interact. energy: -1.988 local terms energy: -216.987106 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -859.780283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.780283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.780283 (E_RNA) where: Base-Base interactions energy: -499.099 where: short stacking energy: -203.200 Base-Backbone interact. energy: -3.190 local terms energy: -195.491431 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1139.266784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.266784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.066784 (E_RNA) where: Base-Base interactions energy: -681.985 where: short stacking energy: -286.289 Base-Backbone interact. energy: -1.289 local terms energy: -286.792623 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -61.592 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -72.887 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1139.125961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.125961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.325961 (E_RNA) where: Base-Base interactions energy: -676.441 where: short stacking energy: -272.571 Base-Backbone interact. energy: -2.090 local terms energy: -296.795489 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -48.004 tors. eta vs tors. theta energy: -82.780 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1124.838792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.838792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.038792 (E_RNA) where: Base-Base interactions energy: -668.441 where: short stacking energy: -289.032 Base-Backbone interact. energy: 1.029 local terms energy: -284.627201 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -86.790 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1069.615303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.615303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.615303 (E_RNA) where: Base-Base interactions energy: -642.722 where: short stacking energy: -277.640 Base-Backbone interact. energy: -0.808 local terms energy: -255.085381 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -74.340 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1041.364640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.364640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.564640 (E_RNA) where: Base-Base interactions energy: -610.472 where: short stacking energy: -261.324 Base-Backbone interact. energy: -0.010 local terms energy: -267.082510 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -949.504979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.504979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.504979 (E_RNA) where: Base-Base interactions energy: -542.527 where: short stacking energy: -223.782 Base-Backbone interact. energy: 1.200 local terms energy: -237.177481 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -58.219 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -935.748830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.748830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.148830 (E_RNA) where: Base-Base interactions energy: -552.335 where: short stacking energy: -227.921 Base-Backbone interact. energy: 0.185 local terms energy: -217.998318 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -59.325 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -941.231905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.231905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.431905 (E_RNA) where: Base-Base interactions energy: -565.761 where: short stacking energy: -220.405 Base-Backbone interact. energy: 1.212 local terms energy: -212.882959 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -63.166 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -887.244269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.244269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.844269 (E_RNA) where: Base-Base interactions energy: -503.113 where: short stacking energy: -210.501 Base-Backbone interact. energy: -0.717 local terms energy: -225.014535 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -867.907817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.907817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.507817 (E_RNA) where: Base-Base interactions energy: -498.399 where: short stacking energy: -209.278 Base-Backbone interact. energy: 0.164 local terms energy: -202.272363 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1133.841364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.841364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.041364 (E_RNA) where: Base-Base interactions energy: -682.974 where: short stacking energy: -278.729 Base-Backbone interact. energy: -0.653 local terms energy: -277.414610 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -61.773 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -69.261 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1136.037901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.037901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.837901 (E_RNA) where: Base-Base interactions energy: -687.799 where: short stacking energy: -280.023 Base-Backbone interact. energy: -0.151 local terms energy: -287.887917 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -62.406 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1120.587960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.587960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.787960 (E_RNA) where: Base-Base interactions energy: -658.490 where: short stacking energy: -279.520 Base-Backbone interact. energy: 1.903 local terms energy: -291.200913 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -83.777 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1075.823756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.823756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.023756 (E_RNA) where: Base-Base interactions energy: -635.370 where: short stacking energy: -269.126 Base-Backbone interact. energy: -0.545 local terms energy: -276.109249 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -77.396 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1030.842976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.842976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.842976 (E_RNA) where: Base-Base interactions energy: -601.880 where: short stacking energy: -253.034 Base-Backbone interact. energy: -1.113 local terms energy: -256.849570 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -68.876 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -979.417579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.417579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.017579 (E_RNA) where: Base-Base interactions energy: -579.738 where: short stacking energy: -242.746 Base-Backbone interact. energy: -1.017 local terms energy: -231.261815 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -62.054 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -922.505480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.505480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.305480 (E_RNA) where: Base-Base interactions energy: -533.443 where: short stacking energy: -209.542 Base-Backbone interact. energy: -1.083 local terms energy: -227.780120 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -937.438764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.438764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.438764 (E_RNA) where: Base-Base interactions energy: -520.742 where: short stacking energy: -214.234 Base-Backbone interact. energy: 3.137 local terms energy: -248.833480 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -861.115250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.115250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.315250 (E_RNA) where: Base-Base interactions energy: -484.462 where: short stacking energy: -190.004 Base-Backbone interact. energy: -3.587 local terms energy: -209.266888 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -863.046631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.046631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.846631 (E_RNA) where: Base-Base interactions energy: -473.326 where: short stacking energy: -195.264 Base-Backbone interact. energy: -0.785 local terms energy: -219.735404 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1176.533777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.533777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.133777 (E_RNA) where: Base-Base interactions energy: -694.904 where: short stacking energy: -280.217 Base-Backbone interact. energy: -1.255 local terms energy: -312.974652 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -86.309 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1140.351466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.351466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.551466 (E_RNA) where: Base-Base interactions energy: -662.131 where: short stacking energy: -268.901 Base-Backbone interact. energy: -0.254 local terms energy: -305.166336 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -76.505 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1100.607433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.607433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.607433 (E_RNA) where: Base-Base interactions energy: -634.338 where: short stacking energy: -274.006 Base-Backbone interact. energy: -0.412 local terms energy: -294.858287 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -61.147 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -84.675 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1062.811226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.811226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.411226 (E_RNA) where: Base-Base interactions energy: -611.822 where: short stacking energy: -268.653 Base-Backbone interact. energy: -0.886 local terms energy: -282.702619 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -74.370 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1045.967009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.967009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.767009 (E_RNA) where: Base-Base interactions energy: -603.362 where: short stacking energy: -245.142 Base-Backbone interact. energy: -0.239 local terms energy: -273.165517 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -73.619 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -975.662590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.662590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.662590 (E_RNA) where: Base-Base interactions energy: -568.961 where: short stacking energy: -239.758 Base-Backbone interact. energy: 1.726 local terms energy: -237.428050 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -60.508 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -986.878716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.878716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.278716 (E_RNA) where: Base-Base interactions energy: -573.637 where: short stacking energy: -233.735 Base-Backbone interact. energy: -0.583 local terms energy: -247.058663 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -944.307887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.307887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.307887 (E_RNA) where: Base-Base interactions energy: -543.308 where: short stacking energy: -226.477 Base-Backbone interact. energy: 0.415 local terms energy: -230.415625 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -63.755 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -879.911235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.911235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.311235 (E_RNA) where: Base-Base interactions energy: -519.926 where: short stacking energy: -205.381 Base-Backbone interact. energy: -0.122 local terms energy: -194.263525 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -854.828736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.828736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.028736 (E_RNA) where: Base-Base interactions energy: -483.824 where: short stacking energy: -198.633 Base-Backbone interact. energy: -2.458 local terms energy: -204.746440 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -40.871 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1160.306606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.306606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.506606 (E_RNA) where: Base-Base interactions energy: -701.291 where: short stacking energy: -279.247 Base-Backbone interact. energy: -2.525 local terms energy: -292.690522 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -85.059 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1122.684743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.684743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.684743 (E_RNA) where: Base-Base interactions energy: -660.852 where: short stacking energy: -267.474 Base-Backbone interact. energy: -0.781 local terms energy: -290.051948 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -64.792 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1104.926406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.926406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.126406 (E_RNA) where: Base-Base interactions energy: -642.165 where: short stacking energy: -278.539 Base-Backbone interact. energy: -2.081 local terms energy: -287.880585 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -82.685 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1070.171423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.171423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.171423 (E_RNA) where: Base-Base interactions energy: -637.034 where: short stacking energy: -268.813 Base-Backbone interact. energy: -0.264 local terms energy: -261.874209 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -999.511930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.511930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.511930 (E_RNA) where: Base-Base interactions energy: -567.064 where: short stacking energy: -240.480 Base-Backbone interact. energy: -0.188 local terms energy: -261.259995 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -69.579 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1018.492205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.492205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.692205 (E_RNA) where: Base-Base interactions energy: -589.220 where: short stacking energy: -247.450 Base-Backbone interact. energy: 1.540 local terms energy: -267.012638 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -74.360 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -978.689625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.689625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.089625 (E_RNA) where: Base-Base interactions energy: -570.196 where: short stacking energy: -237.761 Base-Backbone interact. energy: -1.963 local terms energy: -240.930597 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -58.841 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -961.650632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.650632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.850632 (E_RNA) where: Base-Base interactions energy: -551.093 where: short stacking energy: -221.701 Base-Backbone interact. energy: 3.358 local terms energy: -241.115419 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -61.623 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -925.527843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.527843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.527843 (E_RNA) where: Base-Base interactions energy: -539.455 where: short stacking energy: -221.465 Base-Backbone interact. energy: -1.934 local terms energy: -222.139086 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -62.557 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -849.186577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.186577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.186577 (E_RNA) where: Base-Base interactions energy: -487.759 where: short stacking energy: -192.193 Base-Backbone interact. energy: 1.637 local terms energy: -201.064445 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1151.184170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.184170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.784170 (E_RNA) where: Base-Base interactions energy: -701.759 where: short stacking energy: -280.320 Base-Backbone interact. energy: -0.732 local terms energy: -281.292641 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -78.534 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1156.634470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.634470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.834470 (E_RNA) where: Base-Base interactions energy: -681.199 where: short stacking energy: -288.896 Base-Backbone interact. energy: -1.494 local terms energy: -310.140980 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -90.954 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1101.343128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.343128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.743128 (E_RNA) where: Base-Base interactions energy: -647.147 where: short stacking energy: -274.370 Base-Backbone interact. energy: -0.445 local terms energy: -288.150734 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -82.934 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1056.566340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.566340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.366340 (E_RNA) where: Base-Base interactions energy: -612.056 where: short stacking energy: -263.184 Base-Backbone interact. energy: -0.021 local terms energy: -275.289546 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -71.952 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1022.267431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.267431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.067431 (E_RNA) where: Base-Base interactions energy: -575.474 where: short stacking energy: -255.179 Base-Backbone interact. energy: -1.525 local terms energy: -285.068207 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -81.555 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1005.320437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.320437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.120437 (E_RNA) where: Base-Base interactions energy: -587.085 where: short stacking energy: -238.269 Base-Backbone interact. energy: 0.386 local terms energy: -258.421341 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -992.226791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.226791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.226791 (E_RNA) where: Base-Base interactions energy: -590.109 where: short stacking energy: -237.249 Base-Backbone interact. energy: -0.724 local terms energy: -239.393706 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -916.348010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.348010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.748010 (E_RNA) where: Base-Base interactions energy: -527.441 where: short stacking energy: -215.712 Base-Backbone interact. energy: -0.413 local terms energy: -222.893690 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -861.570129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.570129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.370129 (E_RNA) where: Base-Base interactions energy: -477.477 where: short stacking energy: -183.797 Base-Backbone interact. energy: 6.766 local terms energy: -230.659022 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -891.836066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.836066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.236066 (E_RNA) where: Base-Base interactions energy: -510.766 where: short stacking energy: -205.392 Base-Backbone interact. energy: 0.609 local terms energy: -216.078810 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1153.617340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.617340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.817340 (E_RNA) where: Base-Base interactions energy: -685.770 where: short stacking energy: -280.593 Base-Backbone interact. energy: -0.769 local terms energy: -294.278286 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -73.859 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1136.650431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.650431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.850431 (E_RNA) where: Base-Base interactions energy: -657.593 where: short stacking energy: -272.053 Base-Backbone interact. energy: -0.470 local terms energy: -314.787859 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -61.389 flat angles P-C4'-P energy: -47.842 tors. eta vs tors. theta energy: -88.672 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1149.984670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.984670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.984670 (E_RNA) where: Base-Base interactions energy: -697.057 where: short stacking energy: -311.681 Base-Backbone interact. energy: -2.326 local terms energy: -288.601834 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -89.765 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1076.734684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.734684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.934684 (E_RNA) where: Base-Base interactions energy: -612.027 where: short stacking energy: -269.219 Base-Backbone interact. energy: -1.343 local terms energy: -290.564921 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -78.977 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1023.566933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.566933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.966933 (E_RNA) where: Base-Base interactions energy: -597.563 where: short stacking energy: -248.344 Base-Backbone interact. energy: -0.832 local terms energy: -259.572738 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -68.212 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -971.978413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.978413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.378413 (E_RNA) where: Base-Base interactions energy: -578.205 where: short stacking energy: -218.528 Base-Backbone interact. energy: -0.037 local terms energy: -228.136391 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -977.446301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.446301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.646301 (E_RNA) where: Base-Base interactions energy: -559.874 where: short stacking energy: -232.487 Base-Backbone interact. energy: -0.480 local terms energy: -244.292181 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -903.123488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.123488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.523488 (E_RNA) where: Base-Base interactions energy: -528.679 where: short stacking energy: -220.455 Base-Backbone interact. energy: -1.189 local terms energy: -216.655578 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -60.398 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -881.243544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.243544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.443544 (E_RNA) where: Base-Base interactions energy: -494.624 where: short stacking energy: -202.068 Base-Backbone interact. energy: -1.440 local terms energy: -221.378934 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -861.154043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.154043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.154043 (E_RNA) where: Base-Base interactions energy: -491.181 where: short stacking energy: -204.818 Base-Backbone interact. energy: -2.466 local terms energy: -196.507382 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1157.885479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.885479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.285479 (E_RNA) where: Base-Base interactions energy: -679.497 where: short stacking energy: -284.669 Base-Backbone interact. energy: -1.603 local terms energy: -311.185234 where: bonds (distance) C4'-P energy: -58.809 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -85.847 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1124.802446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.802446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.002446 (E_RNA) where: Base-Base interactions energy: -678.767 where: short stacking energy: -259.701 Base-Backbone interact. energy: 0.186 local terms energy: -273.421101 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -75.252 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1135.922187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.922187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.322187 (E_RNA) where: Base-Base interactions energy: -682.044 where: short stacking energy: -271.551 Base-Backbone interact. energy: -1.700 local terms energy: -286.578224 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -63.179 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -80.884 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1044.015242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.015242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.415242 (E_RNA) where: Base-Base interactions energy: -604.921 where: short stacking energy: -251.247 Base-Backbone interact. energy: -0.067 local terms energy: -273.427880 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -67.431 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1013.473792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.473792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.673792 (E_RNA) where: Base-Base interactions energy: -604.183 where: short stacking energy: -251.154 Base-Backbone interact. energy: -2.084 local terms energy: -243.407104 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -961.158391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.158391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.758391 (E_RNA) where: Base-Base interactions energy: -555.602 where: short stacking energy: -240.811 Base-Backbone interact. energy: -1.425 local terms energy: -236.731245 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -947.547917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.547917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.547917 (E_RNA) where: Base-Base interactions energy: -532.021 where: short stacking energy: -228.182 Base-Backbone interact. energy: -0.772 local terms energy: -243.755034 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -914.019493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.019493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.819493 (E_RNA) where: Base-Base interactions energy: -506.031 where: short stacking energy: -205.473 Base-Backbone interact. energy: 1.012 local terms energy: -239.800227 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -918.434758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.434758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.234758 (E_RNA) where: Base-Base interactions energy: -520.031 where: short stacking energy: -209.547 Base-Backbone interact. energy: -2.047 local terms energy: -227.156937 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -863.796716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.796716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.396716 (E_RNA) where: Base-Base interactions energy: -473.856 where: short stacking energy: -182.954 Base-Backbone interact. energy: -2.714 local terms energy: -228.827022 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1168.670781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.670781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.070781 (E_RNA) where: Base-Base interactions energy: -700.919 where: short stacking energy: -297.350 Base-Backbone interact. energy: 0.949 local terms energy: -303.100042 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -58.244 flat angles C4'-P-C4' energy: -63.963 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -85.397 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1125.621139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.621139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.821139 (E_RNA) where: Base-Base interactions energy: -662.877 where: short stacking energy: -279.341 Base-Backbone interact. energy: -0.862 local terms energy: -289.082128 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -74.691 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1119.381649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.381649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.581649 (E_RNA) where: Base-Base interactions energy: -675.091 where: short stacking energy: -270.394 Base-Backbone interact. energy: -0.812 local terms energy: -279.679036 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -77.868 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1102.555187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.555187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.155187 (E_RNA) where: Base-Base interactions energy: -658.848 where: short stacking energy: -278.424 Base-Backbone interact. energy: -0.579 local terms energy: -275.727458 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -81.477 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1010.601751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.601751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.801751 (E_RNA) where: Base-Base interactions energy: -598.538 where: short stacking energy: -248.241 Base-Backbone interact. energy: -1.944 local terms energy: -246.319340 where: bonds (distance) C4'-P energy: -53.834 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -956.898618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.898618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.898618 (E_RNA) where: Base-Base interactions energy: -546.878 where: short stacking energy: -231.922 Base-Backbone interact. energy: 1.086 local terms energy: -240.106395 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -906.813498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.813498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.613498 (E_RNA) where: Base-Base interactions energy: -504.114 where: short stacking energy: -214.026 Base-Backbone interact. energy: -0.886 local terms energy: -241.613303 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -53.537 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -910.739832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.739832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.539832 (E_RNA) where: Base-Base interactions energy: -512.430 where: short stacking energy: -206.060 Base-Backbone interact. energy: 2.372 local terms energy: -231.481615 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -54.165 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -902.678224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.678224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.278224 (E_RNA) where: Base-Base interactions energy: -496.560 where: short stacking energy: -214.261 Base-Backbone interact. energy: -0.705 local terms energy: -238.013762 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -852.608452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.608452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.808452 (E_RNA) where: Base-Base interactions energy: -489.955 where: short stacking energy: -199.192 Base-Backbone interact. energy: -0.931 local terms energy: -197.922278 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1141.807098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.807098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.407098 (E_RNA) where: Base-Base interactions energy: -683.208 where: short stacking energy: -299.740 Base-Backbone interact. energy: -0.739 local terms energy: -290.459447 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -62.253 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -81.487 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1149.923566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.923566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.323566 (E_RNA) where: Base-Base interactions energy: -676.765 where: short stacking energy: -296.430 Base-Backbone interact. energy: -1.050 local terms energy: -306.508042 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -46.511 tors. eta vs tors. theta energy: -87.273 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1105.432144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.432144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.832144 (E_RNA) where: Base-Base interactions energy: -656.451 where: short stacking energy: -269.305 Base-Backbone interact. energy: 2.185 local terms energy: -285.566140 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -85.004 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1071.559996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.559996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.159996 (E_RNA) where: Base-Base interactions energy: -627.865 where: short stacking energy: -260.818 Base-Backbone interact. energy: -1.354 local terms energy: -274.940976 where: bonds (distance) C4'-P energy: -60.192 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -76.412 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -972.472027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.472027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.872027 (E_RNA) where: Base-Base interactions energy: -569.308 where: short stacking energy: -232.063 Base-Backbone interact. energy: -0.250 local terms energy: -237.314020 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -985.023193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.023193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.023193 (E_RNA) where: Base-Base interactions energy: -578.992 where: short stacking energy: -235.112 Base-Backbone interact. energy: -0.339 local terms energy: -243.691991 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -58.050 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -921.940324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.940324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.140324 (E_RNA) where: Base-Base interactions energy: -504.633 where: short stacking energy: -203.778 Base-Backbone interact. energy: -0.747 local terms energy: -243.759983 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -57.511 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -907.678884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.678884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.678884 (E_RNA) where: Base-Base interactions energy: -516.715 where: short stacking energy: -206.057 Base-Backbone interact. energy: -1.510 local terms energy: -218.453844 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -889.663231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.663231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.463231 (E_RNA) where: Base-Base interactions energy: -516.754 where: short stacking energy: -216.130 Base-Backbone interact. energy: -0.582 local terms energy: -203.126709 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -887.429830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.429830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.829830 (E_RNA) where: Base-Base interactions energy: -509.511 where: short stacking energy: -213.933 Base-Backbone interact. energy: -0.453 local terms energy: -211.866516 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1147.260143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.260143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.660143 (E_RNA) where: Base-Base interactions energy: -679.433 where: short stacking energy: -282.663 Base-Backbone interact. energy: -0.462 local terms energy: -301.764786 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1124.581395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.581395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.781395 (E_RNA) where: Base-Base interactions energy: -670.209 where: short stacking energy: -266.754 Base-Backbone interact. energy: -0.970 local terms energy: -289.602392 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -85.950 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1122.483185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.483185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.883185 (E_RNA) where: Base-Base interactions energy: -660.524 where: short stacking energy: -276.784 Base-Backbone interact. energy: -0.646 local terms energy: -295.713624 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -87.906 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1050.900421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.900421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.300421 (E_RNA) where: Base-Base interactions energy: -621.674 where: short stacking energy: -243.955 Base-Backbone interact. energy: -1.532 local terms energy: -262.094158 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1010.029890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.029890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.029890 (E_RNA) where: Base-Base interactions energy: -597.164 where: short stacking energy: -248.897 Base-Backbone interact. energy: -0.455 local terms energy: -241.410602 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -67.276 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -989.985903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.985903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.385903 (E_RNA) where: Base-Base interactions energy: -577.681 where: short stacking energy: -253.562 Base-Backbone interact. energy: 0.129 local terms energy: -246.834269 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -68.834 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -950.496353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.496353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.696353 (E_RNA) where: Base-Base interactions energy: -534.163 where: short stacking energy: -213.515 Base-Backbone interact. energy: -0.668 local terms energy: -242.865157 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -919.565082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.565082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.165082 (E_RNA) where: Base-Base interactions energy: -521.884 where: short stacking energy: -230.022 Base-Backbone interact. energy: -0.382 local terms energy: -229.899408 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -63.873 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -891.341349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.341349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.541349 (E_RNA) where: Base-Base interactions energy: -521.328 where: short stacking energy: -206.904 Base-Backbone interact. energy: 2.777 local terms energy: -208.989792 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -858.477768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.477768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.077768 (E_RNA) where: Base-Base interactions energy: -486.749 where: short stacking energy: -208.840 Base-Backbone interact. energy: 1.060 local terms energy: -214.388783 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1149.416328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.416328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.016328 (E_RNA) where: Base-Base interactions energy: -678.469 where: short stacking energy: -285.495 Base-Backbone interact. energy: -0.611 local terms energy: -302.936589 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -46.843 tors. eta vs tors. theta energy: -89.661 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1120.582814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.582814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.782814 (E_RNA) where: Base-Base interactions energy: -668.094 where: short stacking energy: -272.299 Base-Backbone interact. energy: -0.359 local terms energy: -279.329477 where: bonds (distance) C4'-P energy: -61.952 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -80.349 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1122.128671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.128671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.528671 (E_RNA) where: Base-Base interactions energy: -650.061 where: short stacking energy: -277.440 Base-Backbone interact. energy: -0.409 local terms energy: -306.058917 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -89.400 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1064.448220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.448220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.648220 (E_RNA) where: Base-Base interactions energy: -622.786 where: short stacking energy: -266.767 Base-Backbone interact. energy: -1.645 local terms energy: -276.216943 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -80.467 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1031.442115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.442115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.242115 (E_RNA) where: Base-Base interactions energy: -594.282 where: short stacking energy: -239.310 Base-Backbone interact. energy: 1.383 local terms energy: -269.342719 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1007.476892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.476892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.876892 (E_RNA) where: Base-Base interactions energy: -570.792 where: short stacking energy: -242.101 Base-Backbone interact. energy: -0.543 local terms energy: -270.542164 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -938.106302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.106302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.706302 (E_RNA) where: Base-Base interactions energy: -544.740 where: short stacking energy: -237.714 Base-Backbone interact. energy: 0.093 local terms energy: -226.059244 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -59.042 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -923.380259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.380259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.980259 (E_RNA) where: Base-Base interactions energy: -530.578 where: short stacking energy: -219.119 Base-Backbone interact. energy: 0.632 local terms energy: -226.035058 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -883.791882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.791882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.791882 (E_RNA) where: Base-Base interactions energy: -504.973 where: short stacking energy: -209.677 Base-Backbone interact. energy: 1.249 local terms energy: -218.067394 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -844.538723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.538723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.938723 (E_RNA) where: Base-Base interactions energy: -471.754 where: short stacking energy: -188.218 Base-Backbone interact. energy: -0.629 local terms energy: -206.555999 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1151.499171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.499171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.899171 (E_RNA) where: Base-Base interactions energy: -681.238 where: short stacking energy: -291.074 Base-Backbone interact. energy: -1.597 local terms energy: -303.063807 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -88.013 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1153.891336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.891336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.491336 (E_RNA) where: Base-Base interactions energy: -693.965 where: short stacking energy: -279.488 Base-Backbone interact. energy: -1.328 local terms energy: -291.197675 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -78.664 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1106.530054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.530054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.730054 (E_RNA) where: Base-Base interactions energy: -666.895 where: short stacking energy: -267.368 Base-Backbone interact. energy: -1.486 local terms energy: -265.349777 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -79.248 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1048.982480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.982480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.582480 (E_RNA) where: Base-Base interactions energy: -623.579 where: short stacking energy: -258.416 Base-Backbone interact. energy: -0.601 local terms energy: -257.402672 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -66.306 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1032.768533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.768533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.368533 (E_RNA) where: Base-Base interactions energy: -588.697 where: short stacking energy: -243.749 Base-Backbone interact. energy: -1.385 local terms energy: -275.286645 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -976.393599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.393599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.593599 (E_RNA) where: Base-Base interactions energy: -557.714 where: short stacking energy: -235.070 Base-Backbone interact. energy: -0.803 local terms energy: -245.077207 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -945.598690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.598690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.798690 (E_RNA) where: Base-Base interactions energy: -545.464 where: short stacking energy: -207.099 Base-Backbone interact. energy: 2.300 local terms energy: -238.634120 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -67.193 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -989.270277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.270277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.870277 (E_RNA) where: Base-Base interactions energy: -557.545 where: short stacking energy: -246.869 Base-Backbone interact. energy: -0.713 local terms energy: -263.611934 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -69.434 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -877.251079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.251079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.651079 (E_RNA) where: Base-Base interactions energy: -506.736 where: short stacking energy: -215.545 Base-Backbone interact. energy: -1.405 local terms energy: -203.510116 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -899.804781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.804781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.004781 (E_RNA) where: Base-Base interactions energy: -524.010 where: short stacking energy: -198.234 Base-Backbone interact. energy: -0.887 local terms energy: -211.107546 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1143.092437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.092437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.492437 (E_RNA) where: Base-Base interactions energy: -668.933 where: short stacking energy: -284.927 Base-Backbone interact. energy: -0.667 local terms energy: -307.892749 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -84.926 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1151.159136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.159136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.759136 (E_RNA) where: Base-Base interactions energy: -690.858 where: short stacking energy: -287.418 Base-Backbone interact. energy: -1.777 local terms energy: -291.124751 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -61.230 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -88.753 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1103.764038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.764038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.364038 (E_RNA) where: Base-Base interactions energy: -657.141 where: short stacking energy: -278.114 Base-Backbone interact. energy: -1.079 local terms energy: -278.143848 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -72.577 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1054.601130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.601130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.801130 (E_RNA) where: Base-Base interactions energy: -615.672 where: short stacking energy: -251.968 Base-Backbone interact. energy: 2.636 local terms energy: -268.765592 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1058.745921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.745921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.945921 (E_RNA) where: Base-Base interactions energy: -605.403 where: short stacking energy: -264.980 Base-Backbone interact. energy: -0.416 local terms energy: -289.126620 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -78.988 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -977.429934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.429934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.229934 (E_RNA) where: Base-Base interactions energy: -561.770 where: short stacking energy: -220.168 Base-Backbone interact. energy: -0.173 local terms energy: -246.287021 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -954.385063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.385063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.585063 (E_RNA) where: Base-Base interactions energy: -532.120 where: short stacking energy: -220.163 Base-Backbone interact. energy: -0.022 local terms energy: -249.442821 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -909.359307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.359307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.559307 (E_RNA) where: Base-Base interactions energy: -527.338 where: short stacking energy: -199.361 Base-Backbone interact. energy: 0.833 local terms energy: -219.054580 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -893.050559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.050559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.050559 (E_RNA) where: Base-Base interactions energy: -521.672 where: short stacking energy: -202.017 Base-Backbone interact. energy: -1.067 local terms energy: -208.310988 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -832.971909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.971909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.371909 (E_RNA) where: Base-Base interactions energy: -467.642 where: short stacking energy: -181.089 Base-Backbone interact. energy: 1.431 local terms energy: -210.160466 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1167.214815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.214815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.814815 (E_RNA) where: Base-Base interactions energy: -694.255 where: short stacking energy: -290.337 Base-Backbone interact. energy: -0.741 local terms energy: -304.818545 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -86.081 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1141.925516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.925516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.325516 (E_RNA) where: Base-Base interactions energy: -695.622 where: short stacking energy: -299.571 Base-Backbone interact. energy: -1.247 local terms energy: -279.456583 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -82.779 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1106.189633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.189633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.189633 (E_RNA) where: Base-Base interactions energy: -666.648 where: short stacking energy: -267.962 Base-Backbone interact. energy: -0.409 local terms energy: -268.132539 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -76.718 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1072.934466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.934466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.134466 (E_RNA) where: Base-Base interactions energy: -645.619 where: short stacking energy: -258.090 Base-Backbone interact. energy: 1.189 local terms energy: -264.704656 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -998.804940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.804940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.004940 (E_RNA) where: Base-Base interactions energy: -587.552 where: short stacking energy: -243.657 Base-Backbone interact. energy: 2.182 local terms energy: -240.635616 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -983.341944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.341944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.141944 (E_RNA) where: Base-Base interactions energy: -568.015 where: short stacking energy: -233.543 Base-Backbone interact. energy: -0.730 local terms energy: -254.396739 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -937.334967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.334967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.334967 (E_RNA) where: Base-Base interactions energy: -500.618 where: short stacking energy: -206.823 Base-Backbone interact. energy: 0.067 local terms energy: -265.783764 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -932.223810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.223810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.023810 (E_RNA) where: Base-Base interactions energy: -521.254 where: short stacking energy: -222.233 Base-Backbone interact. energy: 1.240 local terms energy: -243.010479 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -874.436839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.436839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.236839 (E_RNA) where: Base-Base interactions energy: -516.365 where: short stacking energy: -209.518 Base-Backbone interact. energy: 4.233 local terms energy: -202.104601 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -833.940612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.940612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.340612 (E_RNA) where: Base-Base interactions energy: -470.493 where: short stacking energy: -180.845 Base-Backbone interact. energy: -2.842 local terms energy: -195.005412 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1160.735363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.735363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.135363 (E_RNA) where: Base-Base interactions energy: -687.715 where: short stacking energy: -293.628 Base-Backbone interact. energy: -2.687 local terms energy: -304.733276 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -60.977 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -87.572 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1157.521971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.521971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.721971 (E_RNA) where: Base-Base interactions energy: -696.397 where: short stacking energy: -288.762 Base-Backbone interact. energy: -0.335 local terms energy: -296.989888 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -85.786 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1061.861602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.861602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.261602 (E_RNA) where: Base-Base interactions energy: -608.702 where: short stacking energy: -250.900 Base-Backbone interact. energy: -2.450 local terms energy: -285.109859 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -63.643 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1088.926718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.926718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.526718 (E_RNA) where: Base-Base interactions energy: -637.866 where: short stacking energy: -264.623 Base-Backbone interact. energy: -0.741 local terms energy: -282.919845 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1005.908931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.908931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.508931 (E_RNA) where: Base-Base interactions energy: -574.969 where: short stacking energy: -246.564 Base-Backbone interact. energy: -1.326 local terms energy: -262.214174 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -67.474 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -996.845093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.845093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.845093 (E_RNA) where: Base-Base interactions energy: -569.750 where: short stacking energy: -238.872 Base-Backbone interact. energy: -1.280 local terms energy: -254.814978 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -969.770447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.770447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.170447 (E_RNA) where: Base-Base interactions energy: -545.292 where: short stacking energy: -227.514 Base-Backbone interact. energy: 2.417 local terms energy: -261.295976 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -64.329 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -943.305203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.305203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.305203 (E_RNA) where: Base-Base interactions energy: -530.648 where: short stacking energy: -225.313 Base-Backbone interact. energy: -2.153 local terms energy: -239.503924 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -67.829 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -904.072698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.072698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.072698 (E_RNA) where: Base-Base interactions energy: -511.162 where: short stacking energy: -202.407 Base-Backbone interact. energy: -1.104 local terms energy: -220.806933 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -840.146336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.146336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.146336 (E_RNA) where: Base-Base interactions energy: -478.496 where: short stacking energy: -179.275 Base-Backbone interact. energy: -0.397 local terms energy: -199.253108 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1184.145931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.145931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.545931 (E_RNA) where: Base-Base interactions energy: -701.491 where: short stacking energy: -295.433 Base-Backbone interact. energy: -3.940 local terms energy: -313.114957 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -49.854 tors. eta vs tors. theta energy: -89.846 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1141.960613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.960613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.360613 (E_RNA) where: Base-Base interactions energy: -681.690 where: short stacking energy: -290.228 Base-Backbone interact. energy: 0.646 local terms energy: -295.316709 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -89.345 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1077.636801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.636801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.436801 (E_RNA) where: Base-Base interactions energy: -630.891 where: short stacking energy: -261.917 Base-Backbone interact. energy: -0.640 local terms energy: -285.905103 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -76.018 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1083.962655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.962655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.162655 (E_RNA) where: Base-Base interactions energy: -641.012 where: short stacking energy: -269.664 Base-Backbone interact. energy: -0.820 local terms energy: -269.331360 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1015.002591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.002591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.202591 (E_RNA) where: Base-Base interactions energy: -594.464 where: short stacking energy: -238.189 Base-Backbone interact. energy: 0.390 local terms energy: -257.128959 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -60.294 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1003.866986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.866986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.066986 (E_RNA) where: Base-Base interactions energy: -572.958 where: short stacking energy: -246.106 Base-Backbone interact. energy: -0.723 local terms energy: -266.386351 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -994.531897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.531897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.131897 (E_RNA) where: Base-Base interactions energy: -565.779 where: short stacking energy: -241.652 Base-Backbone interact. energy: -0.431 local terms energy: -260.921994 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -72.396 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -918.286642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.286642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.886642 (E_RNA) where: Base-Base interactions energy: -514.108 where: short stacking energy: -192.666 Base-Backbone interact. energy: -0.907 local terms energy: -235.872439 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -945.623140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.623140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.823140 (E_RNA) where: Base-Base interactions energy: -556.423 where: short stacking energy: -236.798 Base-Backbone interact. energy: 4.360 local terms energy: -229.759800 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -60.968 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -823.794884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.794884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.794884 (E_RNA) where: Base-Base interactions energy: -459.884 where: short stacking energy: -178.877 Base-Backbone interact. energy: 1.249 local terms energy: -203.159605 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1165.053139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.053139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.653139 (E_RNA) where: Base-Base interactions energy: -700.116 where: short stacking energy: -292.761 Base-Backbone interact. energy: -1.439 local terms energy: -296.098355 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -83.440 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1155.111787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.111787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.511787 (E_RNA) where: Base-Base interactions energy: -688.893 where: short stacking energy: -290.992 Base-Backbone interact. energy: -2.225 local terms energy: -298.393742 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -82.852 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1070.328433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.328433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.928433 (E_RNA) where: Base-Base interactions energy: -638.017 where: short stacking energy: -261.571 Base-Backbone interact. energy: -0.652 local terms energy: -264.259623 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -69.222 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1096.733876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.733876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.933876 (E_RNA) where: Base-Base interactions energy: -656.988 where: short stacking energy: -272.801 Base-Backbone interact. energy: 1.015 local terms energy: -267.961538 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -79.527 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1037.332674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.332674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.532674 (E_RNA) where: Base-Base interactions energy: -604.861 where: short stacking energy: -264.315 Base-Backbone interact. energy: -0.877 local terms energy: -258.795147 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -78.383 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -982.367292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.367292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.567292 (E_RNA) where: Base-Base interactions energy: -562.061 where: short stacking energy: -236.313 Base-Backbone interact. energy: -1.005 local terms energy: -255.501201 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -63.127 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -956.295806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.295806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.495806 (E_RNA) where: Base-Base interactions energy: -537.967 where: short stacking energy: -218.362 Base-Backbone interact. energy: -1.368 local terms energy: -253.161221 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -945.452939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.452939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.852939 (E_RNA) where: Base-Base interactions energy: -536.545 where: short stacking energy: -223.313 Base-Backbone interact. energy: -0.360 local terms energy: -242.948038 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -64.520 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -892.618680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.618680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.018680 (E_RNA) where: Base-Base interactions energy: -510.948 where: short stacking energy: -221.230 Base-Backbone interact. energy: -1.048 local terms energy: -224.022807 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -857.876934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.876934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.676934 (E_RNA) where: Base-Base interactions energy: -487.078 where: short stacking energy: -196.913 Base-Backbone interact. energy: 3.917 local terms energy: -214.515625 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1172.258020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.258020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.458020 (E_RNA) where: Base-Base interactions energy: -709.303 where: short stacking energy: -292.360 Base-Backbone interact. energy: -1.408 local terms energy: -297.747868 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -85.590 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1142.046754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.046754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.646754 (E_RNA) where: Base-Base interactions energy: -679.024 where: short stacking energy: -284.802 Base-Backbone interact. energy: -2.650 local terms energy: -292.972175 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -86.315 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1078.712665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.712665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.112665 (E_RNA) where: Base-Base interactions energy: -636.332 where: short stacking energy: -265.018 Base-Backbone interact. energy: -3.287 local terms energy: -273.493299 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1074.916600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.916600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.916600 (E_RNA) where: Base-Base interactions energy: -629.452 where: short stacking energy: -254.720 Base-Backbone interact. energy: -0.943 local terms energy: -273.521413 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -72.830 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1009.280721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.280721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.880721 (E_RNA) where: Base-Base interactions energy: -568.264 where: short stacking energy: -247.123 Base-Backbone interact. energy: -0.225 local terms energy: -273.391074 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -75.400 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -986.530614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.530614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.530614 (E_RNA) where: Base-Base interactions energy: -563.781 where: short stacking energy: -230.862 Base-Backbone interact. energy: -1.063 local terms energy: -250.686296 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -941.774645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.774645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.574645 (E_RNA) where: Base-Base interactions energy: -545.784 where: short stacking energy: -220.596 Base-Backbone interact. energy: -0.737 local terms energy: -235.053696 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -53.618 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -930.850000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.850000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.650000 (E_RNA) where: Base-Base interactions energy: -537.206 where: short stacking energy: -216.744 Base-Backbone interact. energy: 0.412 local terms energy: -224.856069 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -890.721894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.721894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.321894 (E_RNA) where: Base-Base interactions energy: -495.473 where: short stacking energy: -203.310 Base-Backbone interact. energy: 2.717 local terms energy: -230.566055 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -877.640287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.640287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.440287 (E_RNA) where: Base-Base interactions energy: -484.978 where: short stacking energy: -187.214 Base-Backbone interact. energy: -0.351 local terms energy: -232.110584 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1158.924311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.924311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.324311 (E_RNA) where: Base-Base interactions energy: -701.842 where: short stacking energy: -281.893 Base-Backbone interact. energy: -0.151 local terms energy: -291.331326 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -61.883 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -77.615 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1152.484851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.484851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.084851 (E_RNA) where: Base-Base interactions energy: -691.998 where: short stacking energy: -290.066 Base-Backbone interact. energy: -1.054 local terms energy: -292.033284 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -63.870 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -86.916 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1087.675113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.675113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.275113 (E_RNA) where: Base-Base interactions energy: -650.691 where: short stacking energy: -263.189 Base-Backbone interact. energy: -0.331 local terms energy: -269.253718 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -63.270 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -72.558 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1077.556662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.556662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.756662 (E_RNA) where: Base-Base interactions energy: -635.292 where: short stacking energy: -248.677 Base-Backbone interact. energy: -0.294 local terms energy: -269.170462 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -78.268 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -985.022458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.022458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.622458 (E_RNA) where: Base-Base interactions energy: -572.929 where: short stacking energy: -236.353 Base-Backbone interact. energy: -1.026 local terms energy: -243.667860 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -982.647127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.647127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.847127 (E_RNA) where: Base-Base interactions energy: -539.534 where: short stacking energy: -236.502 Base-Backbone interact. energy: -2.029 local terms energy: -268.283928 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -68.471 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -958.790880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.790880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.190880 (E_RNA) where: Base-Base interactions energy: -555.422 where: short stacking energy: -228.236 Base-Backbone interact. energy: -0.049 local terms energy: -237.720307 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -66.639 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -967.714278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.714278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.914278 (E_RNA) where: Base-Base interactions energy: -561.172 where: short stacking energy: -247.766 Base-Backbone interact. energy: 0.248 local terms energy: -242.989700 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -69.949 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -857.568170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.568170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.768170 (E_RNA) where: Base-Base interactions energy: -476.806 where: short stacking energy: -181.469 Base-Backbone interact. energy: -2.521 local terms energy: -214.440535 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -871.050551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.050551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.850551 (E_RNA) where: Base-Base interactions energy: -502.690 where: short stacking energy: -202.007 Base-Backbone interact. energy: -0.660 local terms energy: -198.501145 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1156.409459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.409459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.809459 (E_RNA) where: Base-Base interactions energy: -700.129 where: short stacking energy: -292.046 Base-Backbone interact. energy: -1.601 local terms energy: -289.078552 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -81.308 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1146.758325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.758325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.158325 (E_RNA) where: Base-Base interactions energy: -713.476 where: short stacking energy: -281.629 Base-Backbone interact. energy: 0.629 local terms energy: -268.311890 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1084.445799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.445799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.445799 (E_RNA) where: Base-Base interactions energy: -636.560 where: short stacking energy: -253.138 Base-Backbone interact. energy: -0.727 local terms energy: -285.158846 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -71.278 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1079.765867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.765867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.765867 (E_RNA) where: Base-Base interactions energy: -647.696 where: short stacking energy: -260.934 Base-Backbone interact. energy: -0.563 local terms energy: -260.507383 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -69.695 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -985.925259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.925259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.525259 (E_RNA) where: Base-Base interactions energy: -554.682 where: short stacking energy: -239.072 Base-Backbone interact. energy: -2.376 local terms energy: -261.467090 where: bonds (distance) C4'-P energy: -61.380 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -993.133457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.133457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.533457 (E_RNA) where: Base-Base interactions energy: -577.094 where: short stacking energy: -238.880 Base-Backbone interact. energy: 8.370 local terms energy: -258.809203 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -974.908671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.908671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.708671 (E_RNA) where: Base-Base interactions energy: -549.479 where: short stacking energy: -212.295 Base-Backbone interact. energy: -1.092 local terms energy: -255.137086 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -971.995912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.995912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.195912 (E_RNA) where: Base-Base interactions energy: -556.477 where: short stacking energy: -231.354 Base-Backbone interact. energy: -0.769 local terms energy: -250.950276 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -898.307828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.307828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.507828 (E_RNA) where: Base-Base interactions energy: -502.010 where: short stacking energy: -203.337 Base-Backbone interact. energy: -0.893 local terms energy: -231.603990 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -57.493 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -853.913131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.913131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.313131 (E_RNA) where: Base-Base interactions energy: -475.371 where: short stacking energy: -183.682 Base-Backbone interact. energy: 0.284 local terms energy: -213.226286 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1176.297510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.297510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.897510 (E_RNA) where: Base-Base interactions energy: -711.736 where: short stacking energy: -280.288 Base-Backbone interact. energy: -1.396 local terms energy: -295.765536 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -83.253 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1152.199320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.199320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.599320 (E_RNA) where: Base-Base interactions energy: -684.439 where: short stacking energy: -277.626 Base-Backbone interact. energy: -0.665 local terms energy: -301.495282 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -82.063 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1096.136983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.136983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.536983 (E_RNA) where: Base-Base interactions energy: -656.552 where: short stacking energy: -281.426 Base-Backbone interact. energy: -1.207 local terms energy: -272.777852 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -77.830 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1052.396112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.396112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.196112 (E_RNA) where: Base-Base interactions energy: -617.333 where: short stacking energy: -249.623 Base-Backbone interact. energy: 0.130 local terms energy: -265.992924 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -63.572 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -964.392110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.392110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.792110 (E_RNA) where: Base-Base interactions energy: -556.647 where: short stacking energy: -217.488 Base-Backbone interact. energy: -0.384 local terms energy: -241.760517 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -970.620589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.620589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.220589 (E_RNA) where: Base-Base interactions energy: -562.238 where: short stacking energy: -214.969 Base-Backbone interact. energy: -0.484 local terms energy: -240.498680 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -972.389523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.389523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.589523 (E_RNA) where: Base-Base interactions energy: -566.729 where: short stacking energy: -244.268 Base-Backbone interact. energy: 0.267 local terms energy: -242.127116 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -913.994588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.994588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.194588 (E_RNA) where: Base-Base interactions energy: -503.933 where: short stacking energy: -202.362 Base-Backbone interact. energy: -3.181 local terms energy: -234.080875 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -917.425125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.425125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.625125 (E_RNA) where: Base-Base interactions energy: -520.751 where: short stacking energy: -210.577 Base-Backbone interact. energy: -1.449 local terms energy: -222.425415 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -861.891954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.891954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.091954 (E_RNA) where: Base-Base interactions energy: -502.592 where: short stacking energy: -211.096 Base-Backbone interact. energy: -1.393 local terms energy: -203.106432 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1180.668193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.668193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.068193 (E_RNA) where: Base-Base interactions energy: -714.161 where: short stacking energy: -299.350 Base-Backbone interact. energy: -1.289 local terms energy: -299.618001 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -63.294 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -97.497 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1155.205216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.205216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.805216 (E_RNA) where: Base-Base interactions energy: -687.057 where: short stacking energy: -279.277 Base-Backbone interact. energy: -4.166 local terms energy: -296.582062 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -87.508 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1098.451206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.451206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.651206 (E_RNA) where: Base-Base interactions energy: -655.707 where: short stacking energy: -256.988 Base-Backbone interact. energy: -1.462 local terms energy: -277.482185 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1079.788778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.788778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.788778 (E_RNA) where: Base-Base interactions energy: -658.962 where: short stacking energy: -265.130 Base-Backbone interact. energy: 1.343 local terms energy: -260.169464 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -75.566 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -977.360427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.360427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.360427 (E_RNA) where: Base-Base interactions energy: -550.280 where: short stacking energy: -225.742 Base-Backbone interact. energy: -2.067 local terms energy: -254.013457 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -59.500 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -995.736668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.736668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.336668 (E_RNA) where: Base-Base interactions energy: -595.252 where: short stacking energy: -233.852 Base-Backbone interact. energy: 0.414 local terms energy: -233.499032 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -54.428 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -966.601884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.601884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.601884 (E_RNA) where: Base-Base interactions energy: -563.033 where: short stacking energy: -228.978 Base-Backbone interact. energy: -0.158 local terms energy: -241.410732 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -962.452831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.452831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.252831 (E_RNA) where: Base-Base interactions energy: -540.668 where: short stacking energy: -220.947 Base-Backbone interact. energy: -2.258 local terms energy: -250.326476 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -60.596 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -893.834803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.834803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.034803 (E_RNA) where: Base-Base interactions energy: -494.970 where: short stacking energy: -211.712 Base-Backbone interact. energy: -1.473 local terms energy: -233.591758 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -840.700149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.700149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.100149 (E_RNA) where: Base-Base interactions energy: -485.857 where: short stacking energy: -183.115 Base-Backbone interact. energy: 0.322 local terms energy: -189.564974 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1184.760076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.760076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.160076 (E_RNA) where: Base-Base interactions energy: -699.059 where: short stacking energy: -289.354 Base-Backbone interact. energy: -0.591 local terms energy: -319.510565 where: bonds (distance) C4'-P energy: -61.046 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -93.373 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1153.497786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.497786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.897786 (E_RNA) where: Base-Base interactions energy: -691.719 where: short stacking energy: -280.739 Base-Backbone interact. energy: -2.520 local terms energy: -293.659000 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -82.097 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1079.620585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.620585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.020585 (E_RNA) where: Base-Base interactions energy: -626.846 where: short stacking energy: -257.367 Base-Backbone interact. energy: -1.957 local terms energy: -285.216883 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1046.244324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.244324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.044324 (E_RNA) where: Base-Base interactions energy: -612.523 where: short stacking energy: -243.441 Base-Backbone interact. energy: -0.207 local terms energy: -264.314796 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -977.622593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.622593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.422593 (E_RNA) where: Base-Base interactions energy: -569.444 where: short stacking energy: -221.873 Base-Backbone interact. energy: 0.724 local terms energy: -248.702001 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -988.793829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.793829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.393829 (E_RNA) where: Base-Base interactions energy: -564.475 where: short stacking energy: -234.856 Base-Backbone interact. energy: -0.896 local terms energy: -256.022283 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -987.848463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.848463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.648463 (E_RNA) where: Base-Base interactions energy: -581.227 where: short stacking energy: -248.089 Base-Backbone interact. energy: 0.457 local terms energy: -237.879340 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -938.412731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.412731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.212731 (E_RNA) where: Base-Base interactions energy: -544.208 where: short stacking energy: -246.755 Base-Backbone interact. energy: 2.957 local terms energy: -236.961547 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -874.539969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.539969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.739969 (E_RNA) where: Base-Base interactions energy: -492.839 where: short stacking energy: -193.713 Base-Backbone interact. energy: -1.458 local terms energy: -216.442108 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -879.522679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.522679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.722679 (E_RNA) where: Base-Base interactions energy: -492.864 where: short stacking energy: -198.266 Base-Backbone interact. energy: 1.337 local terms energy: -224.195414 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1188.418613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.418613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.618613 (E_RNA) where: Base-Base interactions energy: -708.532 where: short stacking energy: -303.790 Base-Backbone interact. energy: -1.473 local terms energy: -314.613915 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -49.961 tors. eta vs tors. theta energy: -85.832 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1128.370547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.370547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.970547 (E_RNA) where: Base-Base interactions energy: -666.758 where: short stacking energy: -277.372 Base-Backbone interact. energy: -0.321 local terms energy: -293.891261 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -79.685 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1095.680956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.680956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.880956 (E_RNA) where: Base-Base interactions energy: -646.925 where: short stacking energy: -254.715 Base-Backbone interact. energy: -1.106 local terms energy: -283.849626 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -73.090 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1044.494769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.494769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.294769 (E_RNA) where: Base-Base interactions energy: -617.286 where: short stacking energy: -248.718 Base-Backbone interact. energy: -1.012 local terms energy: -256.995976 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -66.431 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1006.173387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.173387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.573387 (E_RNA) where: Base-Base interactions energy: -590.700 where: short stacking energy: -228.170 Base-Backbone interact. energy: -1.186 local terms energy: -248.687642 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -55.203 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1036.573788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.573788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.773788 (E_RNA) where: Base-Base interactions energy: -603.758 where: short stacking energy: -257.247 Base-Backbone interact. energy: -0.660 local terms energy: -268.356535 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -85.289 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -949.175808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.175808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.575808 (E_RNA) where: Base-Base interactions energy: -542.857 where: short stacking energy: -236.291 Base-Backbone interact. energy: -1.212 local terms energy: -239.506517 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -951.161265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.161265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.961265 (E_RNA) where: Base-Base interactions energy: -555.083 where: short stacking energy: -217.848 Base-Backbone interact. energy: 0.279 local terms energy: -227.157105 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -878.124303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.124303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.724303 (E_RNA) where: Base-Base interactions energy: -515.848 where: short stacking energy: -196.102 Base-Backbone interact. energy: -1.180 local terms energy: -202.696829 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -868.437635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.437635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.037635 (E_RNA) where: Base-Base interactions energy: -477.318 where: short stacking energy: -197.589 Base-Backbone interact. energy: -0.154 local terms energy: -223.566222 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1163.684366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.684366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.084366 (E_RNA) where: Base-Base interactions energy: -691.989 where: short stacking energy: -278.236 Base-Backbone interact. energy: -2.508 local terms energy: -303.586972 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -61.441 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -90.553 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1145.468248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.468248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.268248 (E_RNA) where: Base-Base interactions energy: -675.704 where: short stacking energy: -299.148 Base-Backbone interact. energy: -2.077 local terms energy: -298.487359 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -94.147 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1100.081190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.081190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.481190 (E_RNA) where: Base-Base interactions energy: -655.737 where: short stacking energy: -260.430 Base-Backbone interact. energy: 0.800 local terms energy: -279.543813 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -78.563 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1062.790506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.790506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.790506 (E_RNA) where: Base-Base interactions energy: -616.695 where: short stacking energy: -253.173 Base-Backbone interact. energy: -0.896 local terms energy: -274.198864 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1038.497290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.497290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.497290 (E_RNA) where: Base-Base interactions energy: -600.447 where: short stacking energy: -252.354 Base-Backbone interact. energy: -0.052 local terms energy: -266.997907 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -65.744 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -996.931239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.931239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.531239 (E_RNA) where: Base-Base interactions energy: -575.202 where: short stacking energy: -236.314 Base-Backbone interact. energy: -0.619 local terms energy: -253.709999 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -977.554450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.554450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.154450 (E_RNA) where: Base-Base interactions energy: -565.402 where: short stacking energy: -243.847 Base-Backbone interact. energy: -0.479 local terms energy: -253.272916 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -911.817262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.817262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.017262 (E_RNA) where: Base-Base interactions energy: -528.117 where: short stacking energy: -203.848 Base-Backbone interact. energy: -0.613 local terms energy: -219.287765 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -871.087855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.087855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.487855 (E_RNA) where: Base-Base interactions energy: -496.725 where: short stacking energy: -199.918 Base-Backbone interact. energy: 3.609 local terms energy: -212.371665 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -882.494111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.494111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.494111 (E_RNA) where: Base-Base interactions energy: -503.366 where: short stacking energy: -209.638 Base-Backbone interact. energy: 1.384 local terms energy: -218.512001 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1183.841307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.841307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.441307 (E_RNA) where: Base-Base interactions energy: -713.499 where: short stacking energy: -289.127 Base-Backbone interact. energy: -2.169 local terms energy: -300.772416 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -85.757 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1163.533664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.533664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.733664 (E_RNA) where: Base-Base interactions energy: -687.453 where: short stacking energy: -286.312 Base-Backbone interact. energy: -0.791 local terms energy: -302.490387 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -90.195 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1088.569920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.569920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.969920 (E_RNA) where: Base-Base interactions energy: -658.019 where: short stacking energy: -268.892 Base-Backbone interact. energy: -0.983 local terms energy: -263.967769 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -82.184 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1047.832776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.832776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.632776 (E_RNA) where: Base-Base interactions energy: -611.674 where: short stacking energy: -257.476 Base-Backbone interact. energy: -1.420 local terms energy: -265.538555 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1059.601582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.601582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.401582 (E_RNA) where: Base-Base interactions energy: -633.217 where: short stacking energy: -250.928 Base-Backbone interact. energy: -0.793 local terms energy: -256.392147 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -65.684 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -961.026199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.026199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.226199 (E_RNA) where: Base-Base interactions energy: -561.600 where: short stacking energy: -237.711 Base-Backbone interact. energy: -0.198 local terms energy: -235.428170 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -943.522139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.522139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.122139 (E_RNA) where: Base-Base interactions energy: -548.942 where: short stacking energy: -218.565 Base-Backbone interact. energy: 2.312 local terms energy: -229.491926 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -900.831837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.831837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.031837 (E_RNA) where: Base-Base interactions energy: -508.071 where: short stacking energy: -201.226 Base-Backbone interact. energy: 2.281 local terms energy: -231.241447 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -897.324341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.324341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.124341 (E_RNA) where: Base-Base interactions energy: -515.177 where: short stacking energy: -209.628 Base-Backbone interact. energy: -0.589 local terms energy: -212.357863 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -868.199850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.199850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.799850 (E_RNA) where: Base-Base interactions energy: -495.067 where: short stacking energy: -183.619 Base-Backbone interact. energy: 6.640 local terms energy: -212.372966 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1173.763954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.763954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.963954 (E_RNA) where: Base-Base interactions energy: -695.503 where: short stacking energy: -294.957 Base-Backbone interact. energy: -2.694 local terms energy: -302.766796 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -94.243 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1146.752386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.752386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.552386 (E_RNA) where: Base-Base interactions energy: -681.488 where: short stacking energy: -275.589 Base-Backbone interact. energy: -2.683 local terms energy: -302.381876 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -90.003 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1087.820654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.820654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.220654 (E_RNA) where: Base-Base interactions energy: -651.656 where: short stacking energy: -264.290 Base-Backbone interact. energy: -0.974 local terms energy: -269.590893 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -77.667 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1039.966945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.966945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.966945 (E_RNA) where: Base-Base interactions energy: -597.084 where: short stacking energy: -252.687 Base-Backbone interact. energy: -1.070 local terms energy: -270.812207 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -65.919 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1046.222771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.222771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.022771 (E_RNA) where: Base-Base interactions energy: -612.072 where: short stacking energy: -249.616 Base-Backbone interact. energy: 0.264 local terms energy: -265.214423 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -71.049 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -965.778267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.778267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.378267 (E_RNA) where: Base-Base interactions energy: -550.506 where: short stacking energy: -213.339 Base-Backbone interact. energy: -0.831 local terms energy: -247.040908 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -952.102353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.102353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.102353 (E_RNA) where: Base-Base interactions energy: -562.140 where: short stacking energy: -228.889 Base-Backbone interact. energy: 0.610 local terms energy: -219.572318 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -912.871378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.871378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.071378 (E_RNA) where: Base-Base interactions energy: -523.944 where: short stacking energy: -202.419 Base-Backbone interact. energy: -1.435 local terms energy: -223.692699 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -912.493120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.493120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.693120 (E_RNA) where: Base-Base interactions energy: -493.224 where: short stacking energy: -204.523 Base-Backbone interact. energy: -1.071 local terms energy: -245.398279 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -869.101505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.101505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.901505 (E_RNA) where: Base-Base interactions energy: -489.263 where: short stacking energy: -186.767 Base-Backbone interact. energy: 0.647 local terms energy: -211.285192 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1169.427125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.427125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.427125 (E_RNA) where: Base-Base interactions energy: -691.373 where: short stacking energy: -286.404 Base-Backbone interact. energy: -3.882 local terms energy: -303.172129 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -60.760 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -48.075 tors. eta vs tors. theta energy: -89.279 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1155.904847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.904847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.104847 (E_RNA) where: Base-Base interactions energy: -690.050 where: short stacking energy: -290.238 Base-Backbone interact. energy: -1.521 local terms energy: -300.534339 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -88.128 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1079.620810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.620810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.820810 (E_RNA) where: Base-Base interactions energy: -627.956 where: short stacking energy: -268.176 Base-Backbone interact. energy: -0.057 local terms energy: -287.807218 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -80.478 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1039.777930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.777930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.977930 (E_RNA) where: Base-Base interactions energy: -610.439 where: short stacking energy: -255.844 Base-Backbone interact. energy: -0.579 local terms energy: -255.960175 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -73.375 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1023.862205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.862205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.662205 (E_RNA) where: Base-Base interactions energy: -596.213 where: short stacking energy: -252.747 Base-Backbone interact. energy: -1.770 local terms energy: -256.679113 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -964.330878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.330878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.130878 (E_RNA) where: Base-Base interactions energy: -558.934 where: short stacking energy: -220.338 Base-Backbone interact. energy: -1.524 local terms energy: -234.673166 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -931.989599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.989599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.389599 (E_RNA) where: Base-Base interactions energy: -545.055 where: short stacking energy: -239.171 Base-Backbone interact. energy: -0.684 local terms energy: -220.650418 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -910.782028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.782028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.382028 (E_RNA) where: Base-Base interactions energy: -512.292 where: short stacking energy: -203.376 Base-Backbone interact. energy: -0.572 local terms energy: -230.518089 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -868.436590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.436590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.436590 (E_RNA) where: Base-Base interactions energy: -489.943 where: short stacking energy: -199.399 Base-Backbone interact. energy: 0.897 local terms energy: -217.391082 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -873.117328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.117328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.517328 (E_RNA) where: Base-Base interactions energy: -498.508 where: short stacking energy: -192.388 Base-Backbone interact. energy: 4.038 local terms energy: -213.046674 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1160.467817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.467817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.667817 (E_RNA) where: Base-Base interactions energy: -692.933 where: short stacking energy: -294.070 Base-Backbone interact. energy: -2.128 local terms energy: -301.607254 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -46.711 tors. eta vs tors. theta energy: -87.223 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1150.739345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.739345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.739345 (E_RNA) where: Base-Base interactions energy: -686.305 where: short stacking energy: -290.526 Base-Backbone interact. energy: 2.318 local terms energy: -295.752461 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -90.931 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1085.428221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.428221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.428221 (E_RNA) where: Base-Base interactions energy: -633.223 where: short stacking energy: -283.881 Base-Backbone interact. energy: -0.808 local terms energy: -289.397764 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -80.658 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1019.392800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.392800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.592800 (E_RNA) where: Base-Base interactions energy: -591.661 where: short stacking energy: -226.607 Base-Backbone interact. energy: -1.461 local terms energy: -253.471316 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1021.827097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.827097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.227097 (E_RNA) where: Base-Base interactions energy: -612.701 where: short stacking energy: -251.148 Base-Backbone interact. energy: -0.765 local terms energy: -242.761739 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -72.333 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -969.484881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.484881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.284881 (E_RNA) where: Base-Base interactions energy: -558.806 where: short stacking energy: -232.281 Base-Backbone interact. energy: -0.346 local terms energy: -241.133266 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -948.090045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.090045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.290045 (E_RNA) where: Base-Base interactions energy: -546.955 where: short stacking energy: -220.502 Base-Backbone interact. energy: -1.446 local terms energy: -226.889073 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -924.587862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.587862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.387862 (E_RNA) where: Base-Base interactions energy: -512.547 where: short stacking energy: -212.305 Base-Backbone interact. energy: -1.652 local terms energy: -241.189290 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -907.231930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.231930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.231930 (E_RNA) where: Base-Base interactions energy: -526.154 where: short stacking energy: -202.360 Base-Backbone interact. energy: 0.765 local terms energy: -210.843576 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -835.723112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.723112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.323112 (E_RNA) where: Base-Base interactions energy: -489.957 where: short stacking energy: -204.434 Base-Backbone interact. energy: -1.521 local terms energy: -185.845390 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1179.557881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.557881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.157881 (E_RNA) where: Base-Base interactions energy: -703.658 where: short stacking energy: -290.387 Base-Backbone interact. energy: -1.448 local terms energy: -307.052139 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -89.930 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1152.038877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.038877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.238877 (E_RNA) where: Base-Base interactions energy: -672.736 where: short stacking energy: -282.842 Base-Backbone interact. energy: -2.474 local terms energy: -304.028768 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -86.277 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1077.868084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.868084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.068084 (E_RNA) where: Base-Base interactions energy: -637.237 where: short stacking energy: -265.182 Base-Backbone interact. energy: 0.817 local terms energy: -277.647503 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -76.626 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1064.126130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.126130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.726130 (E_RNA) where: Base-Base interactions energy: -614.131 where: short stacking energy: -255.271 Base-Backbone interact. energy: -2.012 local terms energy: -280.583497 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -50.993 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1011.253914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.253914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.653914 (E_RNA) where: Base-Base interactions energy: -582.891 where: short stacking energy: -247.885 Base-Backbone interact. energy: -1.338 local terms energy: -261.424712 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -73.306 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -931.585914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.585914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.185914 (E_RNA) where: Base-Base interactions energy: -536.655 where: short stacking energy: -229.097 Base-Backbone interact. energy: -1.247 local terms energy: -226.284161 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -942.900647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.900647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.300647 (E_RNA) where: Base-Base interactions energy: -540.605 where: short stacking energy: -219.520 Base-Backbone interact. energy: -1.498 local terms energy: -235.197308 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -921.185406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.185406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.785406 (E_RNA) where: Base-Base interactions energy: -533.432 where: short stacking energy: -207.857 Base-Backbone interact. energy: 0.572 local terms energy: -220.925501 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -911.744076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.744076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.544076 (E_RNA) where: Base-Base interactions energy: -515.017 where: short stacking energy: -216.312 Base-Backbone interact. energy: -0.145 local terms energy: -227.381944 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -771.810954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.810954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.610954 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -180.638 Base-Backbone interact. energy: 2.569 local terms energy: -211.655314 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1184.570439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.570439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.970439 (E_RNA) where: Base-Base interactions energy: -703.184 where: short stacking energy: -300.490 Base-Backbone interact. energy: -0.243 local terms energy: -315.543383 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -93.071 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1161.248230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.248230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.448230 (E_RNA) where: Base-Base interactions energy: -696.660 where: short stacking energy: -290.422 Base-Backbone interact. energy: -1.277 local terms energy: -290.511251 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -84.555 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1077.533889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.533889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.733889 (E_RNA) where: Base-Base interactions energy: -635.551 where: short stacking energy: -257.375 Base-Backbone interact. energy: -0.985 local terms energy: -277.197792 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -64.868 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -72.336 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1072.443797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.443797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.643797 (E_RNA) where: Base-Base interactions energy: -620.390 where: short stacking energy: -265.829 Base-Backbone interact. energy: 0.607 local terms energy: -279.861459 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -74.730 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -995.057893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.057893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.057893 (E_RNA) where: Base-Base interactions energy: -560.501 where: short stacking energy: -230.677 Base-Backbone interact. energy: -0.766 local terms energy: -262.791577 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -62.265 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1050.447645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.447645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.447645 (E_RNA) where: Base-Base interactions energy: -609.056 where: short stacking energy: -249.724 Base-Backbone interact. energy: -0.906 local terms energy: -269.485758 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -79.239 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -970.227143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.227143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.627143 (E_RNA) where: Base-Base interactions energy: -579.300 where: short stacking energy: -244.741 Base-Backbone interact. energy: -0.757 local terms energy: -224.570135 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -945.682761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.682761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.282761 (E_RNA) where: Base-Base interactions energy: -538.488 where: short stacking energy: -209.693 Base-Backbone interact. energy: 2.042 local terms energy: -241.836298 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -903.674592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.674592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.674592 (E_RNA) where: Base-Base interactions energy: -515.104 where: short stacking energy: -214.926 Base-Backbone interact. energy: -1.136 local terms energy: -216.434734 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -826.439613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.439613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.239613 (E_RNA) where: Base-Base interactions energy: -458.371 where: short stacking energy: -174.393 Base-Backbone interact. energy: -1.431 local terms energy: -206.437025 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1181.475078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.475078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.875078 (E_RNA) where: Base-Base interactions energy: -711.521 where: short stacking energy: -293.230 Base-Backbone interact. energy: -1.050 local terms energy: -303.303857 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -93.321 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1148.548270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.548270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.548270 (E_RNA) where: Base-Base interactions energy: -686.857 where: short stacking energy: -282.179 Base-Backbone interact. energy: -0.009 local terms energy: -290.682344 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -87.083 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1100.126159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.126159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.326159 (E_RNA) where: Base-Base interactions energy: -647.452 where: short stacking energy: -271.391 Base-Backbone interact. energy: 0.101 local terms energy: -288.974911 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -62.524 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -80.585 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1019.959115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.959115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.159115 (E_RNA) where: Base-Base interactions energy: -588.576 where: short stacking energy: -244.319 Base-Backbone interact. energy: -0.951 local terms energy: -257.631835 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1020.176614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.176614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.376614 (E_RNA) where: Base-Base interactions energy: -594.682 where: short stacking energy: -246.865 Base-Backbone interact. energy: -1.379 local terms energy: -260.316027 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1044.132718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.132718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.532718 (E_RNA) where: Base-Base interactions energy: -595.604 where: short stacking energy: -251.213 Base-Backbone interact. energy: -0.936 local terms energy: -281.993012 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -80.039 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -968.341094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.341094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.741094 (E_RNA) where: Base-Base interactions energy: -567.564 where: short stacking energy: -230.801 Base-Backbone interact. energy: -0.322 local terms energy: -234.854793 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -932.654503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.654503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.254503 (E_RNA) where: Base-Base interactions energy: -538.517 where: short stacking energy: -213.181 Base-Backbone interact. energy: -0.419 local terms energy: -226.318761 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -889.789850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.789850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.589850 (E_RNA) where: Base-Base interactions energy: -509.478 where: short stacking energy: -211.971 Base-Backbone interact. energy: -1.005 local terms energy: -219.106956 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -837.613146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.613146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.013146 (E_RNA) where: Base-Base interactions energy: -469.801 where: short stacking energy: -188.868 Base-Backbone interact. energy: -1.224 local terms energy: -200.987472 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1183.633188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.633188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.833188 (E_RNA) where: Base-Base interactions energy: -723.559 where: short stacking energy: -303.640 Base-Backbone interact. energy: -0.384 local terms energy: -295.890313 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1150.418157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.418157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.418157 (E_RNA) where: Base-Base interactions energy: -677.277 where: short stacking energy: -288.993 Base-Backbone interact. energy: -1.522 local terms energy: -300.618664 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -88.193 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1106.345905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.345905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.945905 (E_RNA) where: Base-Base interactions energy: -653.595 where: short stacking energy: -274.097 Base-Backbone interact. energy: -0.812 local terms energy: -284.539042 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -78.512 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1034.448382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.448382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.648382 (E_RNA) where: Base-Base interactions energy: -582.732 where: short stacking energy: -253.463 Base-Backbone interact. energy: -2.529 local terms energy: -276.387004 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -74.493 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1063.743989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.743989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.343989 (E_RNA) where: Base-Base interactions energy: -609.643 where: short stacking energy: -255.801 Base-Backbone interact. energy: -2.217 local terms energy: -284.483927 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -77.319 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1009.755064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.755064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.955064 (E_RNA) where: Base-Base interactions energy: -585.456 where: short stacking energy: -238.445 Base-Backbone interact. energy: -2.421 local terms energy: -258.077549 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -63.564 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -948.097244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.097244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.297244 (E_RNA) where: Base-Base interactions energy: -559.149 where: short stacking energy: -214.582 Base-Backbone interact. energy: -0.566 local terms energy: -224.581898 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -63.148 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -907.740392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.740392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.340392 (E_RNA) where: Base-Base interactions energy: -511.248 where: short stacking energy: -205.045 Base-Backbone interact. energy: -2.644 local terms energy: -226.448795 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -853.399211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.399211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.599211 (E_RNA) where: Base-Base interactions energy: -479.756 where: short stacking energy: -183.911 Base-Backbone interact. energy: -2.927 local terms energy: -206.915819 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -877.101325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.101325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.701325 (E_RNA) where: Base-Base interactions energy: -495.105 where: short stacking energy: -193.681 Base-Backbone interact. energy: 1.746 local terms energy: -216.341991 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1197.277171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.277171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.677171 (E_RNA) where: Base-Base interactions energy: -716.287 where: short stacking energy: -298.647 Base-Backbone interact. energy: -1.898 local terms energy: -313.492117 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -92.425 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1158.816767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.816767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.016767 (E_RNA) where: Base-Base interactions energy: -687.169 where: short stacking energy: -281.275 Base-Backbone interact. energy: -1.715 local terms energy: -297.132946 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -90.258 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1102.798941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.798941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.998941 (E_RNA) where: Base-Base interactions energy: -650.528 where: short stacking energy: -268.890 Base-Backbone interact. energy: -2.168 local terms energy: -286.302920 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -75.387 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1089.432295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.432295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.832295 (E_RNA) where: Base-Base interactions energy: -661.423 where: short stacking energy: -275.281 Base-Backbone interact. energy: -1.576 local terms energy: -260.832619 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -75.411 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1028.919134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.919134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.919134 (E_RNA) where: Base-Base interactions energy: -578.233 where: short stacking energy: -241.538 Base-Backbone interact. energy: -0.778 local terms energy: -278.907675 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1004.265521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.265521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.265521 (E_RNA) where: Base-Base interactions energy: -575.544 where: short stacking energy: -241.885 Base-Backbone interact. energy: -1.578 local terms energy: -256.143431 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -952.199755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.199755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.199755 (E_RNA) where: Base-Base interactions energy: -543.201 where: short stacking energy: -227.672 Base-Backbone interact. energy: -1.523 local terms energy: -236.475370 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -925.734753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.734753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.534753 (E_RNA) where: Base-Base interactions energy: -512.730 where: short stacking energy: -209.977 Base-Backbone interact. energy: -0.070 local terms energy: -243.734633 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -886.717458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.717458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.517458 (E_RNA) where: Base-Base interactions energy: -503.417 where: short stacking energy: -217.581 Base-Backbone interact. energy: -1.634 local terms energy: -221.466331 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -873.140361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.140361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.940361 (E_RNA) where: Base-Base interactions energy: -491.360 where: short stacking energy: -206.744 Base-Backbone interact. energy: -0.938 local terms energy: -211.641638 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1164.398582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.398582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.598582 (E_RNA) where: Base-Base interactions energy: -698.903 where: short stacking energy: -285.259 Base-Backbone interact. energy: 0.357 local terms energy: -293.052343 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -86.849 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1166.107698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.107698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.507698 (E_RNA) where: Base-Base interactions energy: -706.115 where: short stacking energy: -293.337 Base-Backbone interact. energy: -1.739 local terms energy: -292.653830 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -63.360 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -85.817 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1104.769222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.769222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.969222 (E_RNA) where: Base-Base interactions energy: -657.028 where: short stacking energy: -276.019 Base-Backbone interact. energy: -0.326 local terms energy: -283.615143 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -87.034 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1062.454633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.454633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.854633 (E_RNA) where: Base-Base interactions energy: -638.775 where: short stacking energy: -233.221 Base-Backbone interact. energy: -0.731 local terms energy: -257.349423 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1017.253035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.253035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.253035 (E_RNA) where: Base-Base interactions energy: -596.351 where: short stacking energy: -241.449 Base-Backbone interact. energy: -0.562 local terms energy: -249.339616 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -63.884 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -994.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.853957 (E_RNA) where: Base-Base interactions energy: -577.384 where: short stacking energy: -241.855 Base-Backbone interact. energy: -0.473 local terms energy: -252.997247 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -70.403 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -982.991223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.991223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.991223 (E_RNA) where: Base-Base interactions energy: -575.516 where: short stacking energy: -241.317 Base-Backbone interact. energy: -1.603 local terms energy: -234.872876 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -66.808 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -895.265725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.265725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.265725 (E_RNA) where: Base-Base interactions energy: -510.775 where: short stacking energy: -205.282 Base-Backbone interact. energy: -1.514 local terms energy: -220.976766 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -55.282 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -919.921371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.921371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.921371 (E_RNA) where: Base-Base interactions energy: -542.615 where: short stacking energy: -218.375 Base-Backbone interact. energy: -0.838 local terms energy: -214.468601 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -861.389304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.389304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.389304 (E_RNA) where: Base-Base interactions energy: -493.938 where: short stacking energy: -206.761 Base-Backbone interact. energy: -2.032 local terms energy: -203.419285 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1173.920826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.920826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.920826 (E_RNA) where: Base-Base interactions energy: -701.916 where: short stacking energy: -289.144 Base-Backbone interact. energy: -2.342 local terms energy: -298.662789 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -85.068 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1172.490259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.490259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.090259 (E_RNA) where: Base-Base interactions energy: -715.123 where: short stacking energy: -281.924 Base-Backbone interact. energy: 0.445 local terms energy: -290.412989 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -87.585 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1117.147788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.147788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.547788 (E_RNA) where: Base-Base interactions energy: -658.666 where: short stacking energy: -282.674 Base-Backbone interact. energy: -0.926 local terms energy: -291.955663 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -81.795 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1062.715215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.715215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.915215 (E_RNA) where: Base-Base interactions energy: -620.216 where: short stacking energy: -242.455 Base-Backbone interact. energy: -1.288 local terms energy: -277.411516 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1012.291510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.291510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.891510 (E_RNA) where: Base-Base interactions energy: -581.952 where: short stacking energy: -234.940 Base-Backbone interact. energy: -0.569 local terms energy: -262.370150 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -64.733 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -988.432913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.432913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.832913 (E_RNA) where: Base-Base interactions energy: -568.130 where: short stacking energy: -235.634 Base-Backbone interact. energy: -0.553 local terms energy: -254.150406 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -952.036230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.036230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.436230 (E_RNA) where: Base-Base interactions energy: -546.745 where: short stacking energy: -218.589 Base-Backbone interact. energy: -0.275 local terms energy: -239.415716 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -906.107697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.107697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.507697 (E_RNA) where: Base-Base interactions energy: -512.617 where: short stacking energy: -205.414 Base-Backbone interact. energy: 3.570 local terms energy: -231.460424 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -894.663940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.663940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.863940 (E_RNA) where: Base-Base interactions energy: -484.641 where: short stacking energy: -209.855 Base-Backbone interact. energy: -1.143 local terms energy: -245.079994 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -54.810 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -836.880059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.880059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.680059 (E_RNA) where: Base-Base interactions energy: -467.357 where: short stacking energy: -184.641 Base-Backbone interact. energy: -1.290 local terms energy: -208.032530 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1174.777369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.777369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.977369 (E_RNA) where: Base-Base interactions energy: -709.841 where: short stacking energy: -298.928 Base-Backbone interact. energy: -1.579 local terms energy: -290.557751 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -88.314 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1165.804472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.804472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.204472 (E_RNA) where: Base-Base interactions energy: -694.668 where: short stacking energy: -281.565 Base-Backbone interact. energy: -1.608 local terms energy: -303.928679 where: bonds (distance) C4'-P energy: -55.610 bonds (distance) P-C4' energy: -65.337 flat angles C4'-P-C4' energy: -65.317 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -86.701 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1120.939776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.939776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.139776 (E_RNA) where: Base-Base interactions energy: -675.573 where: short stacking energy: -281.704 Base-Backbone interact. energy: -0.910 local terms energy: -280.656755 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -82.305 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1103.374173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.374173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.574173 (E_RNA) where: Base-Base interactions energy: -656.274 where: short stacking energy: -244.024 Base-Backbone interact. energy: -0.502 local terms energy: -273.797948 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -73.678 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1023.019811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.019811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.219811 (E_RNA) where: Base-Base interactions energy: -570.936 where: short stacking energy: -249.929 Base-Backbone interact. energy: -0.601 local terms energy: -278.682578 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -71.486 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -965.535745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.535745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.535745 (E_RNA) where: Base-Base interactions energy: -546.562 where: short stacking energy: -231.806 Base-Backbone interact. energy: 4.276 local terms energy: -252.249351 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -69.476 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -902.655926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.655926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.855926 (E_RNA) where: Base-Base interactions energy: -501.569 where: short stacking energy: -212.000 Base-Backbone interact. energy: 0.065 local terms energy: -246.351301 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -920.792670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.792670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.192670 (E_RNA) where: Base-Base interactions energy: -540.443 where: short stacking energy: -214.692 Base-Backbone interact. energy: -0.700 local terms energy: -214.049464 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -846.608439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.608439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.608439 (E_RNA) where: Base-Base interactions energy: -484.429 where: short stacking energy: -186.803 Base-Backbone interact. energy: -2.351 local terms energy: -197.828279 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -856.302224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.302224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.502224 (E_RNA) where: Base-Base interactions energy: -486.550 where: short stacking energy: -196.504 Base-Backbone interact. energy: -1.346 local terms energy: -204.605641 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1183.205530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.205530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.005530 (E_RNA) where: Base-Base interactions energy: -704.905 where: short stacking energy: -287.178 Base-Backbone interact. energy: -2.486 local terms energy: -306.614142 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -62.339 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -90.703 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1164.631442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.631442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.231442 (E_RNA) where: Base-Base interactions energy: -695.113 where: short stacking energy: -279.182 Base-Backbone interact. energy: -2.620 local terms energy: -299.498598 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -89.589 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1094.259365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.259365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.059365 (E_RNA) where: Base-Base interactions energy: -638.305 where: short stacking energy: -256.505 Base-Backbone interact. energy: 0.490 local terms energy: -287.245081 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -78.872 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1076.739024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.739024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.339024 (E_RNA) where: Base-Base interactions energy: -638.789 where: short stacking energy: -242.700 Base-Backbone interact. energy: -0.376 local terms energy: -270.173519 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -73.801 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -995.463256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.463256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.263256 (E_RNA) where: Base-Base interactions energy: -575.112 where: short stacking energy: -240.580 Base-Backbone interact. energy: 0.881 local terms energy: -261.033064 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -974.815260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.815260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.815260 (E_RNA) where: Base-Base interactions energy: -538.986 where: short stacking energy: -227.681 Base-Backbone interact. energy: -0.714 local terms energy: -264.114768 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -67.374 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -945.737251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.737251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.137251 (E_RNA) where: Base-Base interactions energy: -534.846 where: short stacking energy: -229.324 Base-Backbone interact. energy: -1.536 local terms energy: -243.754866 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -62.819 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -941.010026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.010026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.010026 (E_RNA) where: Base-Base interactions energy: -545.787 where: short stacking energy: -214.986 Base-Backbone interact. energy: -0.682 local terms energy: -232.540776 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -848.943287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.943287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.343287 (E_RNA) where: Base-Base interactions energy: -482.336 where: short stacking energy: -179.585 Base-Backbone interact. energy: -0.724 local terms energy: -209.283599 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -869.690290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.690290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.890290 (E_RNA) where: Base-Base interactions energy: -473.289 where: short stacking energy: -180.069 Base-Backbone interact. energy: -1.256 local terms energy: -222.344606 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1174.331448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.331448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.331448 (E_RNA) where: Base-Base interactions energy: -693.989 where: short stacking energy: -286.431 Base-Backbone interact. energy: -1.967 local terms energy: -307.375528 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -83.272 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1160.994832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.994832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.194832 (E_RNA) where: Base-Base interactions energy: -703.432 where: short stacking energy: -294.853 Base-Backbone interact. energy: 2.642 local terms energy: -296.405414 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -90.912 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1113.876259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.876259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.876259 (E_RNA) where: Base-Base interactions energy: -649.725 where: short stacking energy: -283.583 Base-Backbone interact. energy: -0.416 local terms energy: -292.735038 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -66.877 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -87.875 Dist. restrs. and SS energy: -171.000 (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: 156 Temperature: 1.050000 Total energy: -1081.753421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.753421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.753421 (E_RNA) where: Base-Base interactions energy: -634.559 where: short stacking energy: -249.384 Base-Backbone interact. energy: -0.721 local terms energy: -275.472721 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -74.543 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1006.956252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.956252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.756252 (E_RNA) where: Base-Base interactions energy: -570.468 where: short stacking energy: -222.512 Base-Backbone interact. energy: 1.847 local terms energy: -269.135343 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1018.237807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.237807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.237807 (E_RNA) where: Base-Base interactions energy: -592.866 where: short stacking energy: -253.424 Base-Backbone interact. energy: 1.963 local terms energy: -265.334695 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -68.628 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -965.989288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.989288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.189288 (E_RNA) where: Base-Base interactions energy: -555.260 where: short stacking energy: -240.765 Base-Backbone interact. energy: 0.730 local terms energy: -247.659265 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -909.410564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.410564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.010564 (E_RNA) where: Base-Base interactions energy: -526.947 where: short stacking energy: -237.069 Base-Backbone interact. energy: 1.888 local terms energy: -216.951364 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -849.145138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.145138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.145138 (E_RNA) where: Base-Base interactions energy: -481.404 where: short stacking energy: -197.641 Base-Backbone interact. energy: -1.284 local terms energy: -204.457312 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -887.915151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.915151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.915151 (E_RNA) where: Base-Base interactions energy: -495.777 where: short stacking energy: -200.755 Base-Backbone interact. energy: -1.998 local terms energy: -219.140323 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1174.813519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.813519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.013519 (E_RNA) where: Base-Base interactions energy: -694.169 where: short stacking energy: -280.144 Base-Backbone interact. energy: -1.016 local terms energy: -306.828144 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -48.298 tors. eta vs tors. theta energy: -82.867 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1133.448022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.448022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.848022 (E_RNA) where: Base-Base interactions energy: -680.629 where: short stacking energy: -283.945 Base-Backbone interact. energy: -1.137 local terms energy: -286.082675 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -89.634 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1113.935298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.935298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.135298 (E_RNA) where: Base-Base interactions energy: -661.630 where: short stacking energy: -283.928 Base-Backbone interact. energy: -0.814 local terms energy: -278.691092 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1061.721672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.721672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.721672 (E_RNA) where: Base-Base interactions energy: -625.404 where: short stacking energy: -251.622 Base-Backbone interact. energy: -0.417 local terms energy: -264.900409 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -996.243684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.243684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.443684 (E_RNA) where: Base-Base interactions energy: -554.576 where: short stacking energy: -224.462 Base-Backbone interact. energy: -1.219 local terms energy: -267.648544 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -968.630696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.630696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.030696 (E_RNA) where: Base-Base interactions energy: -556.348 where: short stacking energy: -227.235 Base-Backbone interact. energy: -0.388 local terms energy: -246.294730 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -58.228 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -956.563680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.563680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.163680 (E_RNA) where: Base-Base interactions energy: -559.608 where: short stacking energy: -239.451 Base-Backbone interact. energy: -0.955 local terms energy: -237.600389 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -886.305346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.305346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.505346 (E_RNA) where: Base-Base interactions energy: -498.884 where: short stacking energy: -206.230 Base-Backbone interact. energy: -3.697 local terms energy: -210.923775 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -863.895212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.895212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.295212 (E_RNA) where: Base-Base interactions energy: -458.510 where: short stacking energy: -181.898 Base-Backbone interact. energy: -2.791 local terms energy: -236.994000 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -883.566030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.566030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.566030 (E_RNA) where: Base-Base interactions energy: -500.870 where: short stacking energy: -209.821 Base-Backbone interact. energy: -0.956 local terms energy: -210.740181 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1184.611368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.611368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.411368 (E_RNA) where: Base-Base interactions energy: -708.469 where: short stacking energy: -283.862 Base-Backbone interact. energy: -1.880 local terms energy: -305.062335 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -81.452 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1152.804406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.804406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.404406 (E_RNA) where: Base-Base interactions energy: -690.100 where: short stacking energy: -289.817 Base-Backbone interact. energy: -2.609 local terms energy: -292.695083 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -86.881 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1133.163108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.163108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.963108 (E_RNA) where: Base-Base interactions energy: -675.102 where: short stacking energy: -294.096 Base-Backbone interact. energy: -1.583 local terms energy: -287.277855 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -67.094 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -79.187 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1102.040197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.040197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.640197 (E_RNA) where: Base-Base interactions energy: -652.290 where: short stacking energy: -267.428 Base-Backbone interact. energy: 0.155 local terms energy: -282.505252 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1008.908678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.908678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.708678 (E_RNA) where: Base-Base interactions energy: -580.676 where: short stacking energy: -231.977 Base-Backbone interact. energy: -1.781 local terms energy: -257.251069 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -979.238314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.238314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.438314 (E_RNA) where: Base-Base interactions energy: -584.379 where: short stacking energy: -237.075 Base-Backbone interact. energy: -1.792 local terms energy: -229.267910 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -934.662656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.662656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.862656 (E_RNA) where: Base-Base interactions energy: -538.494 where: short stacking energy: -217.524 Base-Backbone interact. energy: -1.442 local terms energy: -221.927059 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -961.474201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.474201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.474201 (E_RNA) where: Base-Base interactions energy: -547.848 where: short stacking energy: -227.769 Base-Backbone interact. energy: -2.793 local terms energy: -248.833561 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -876.659198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.659198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.259198 (E_RNA) where: Base-Base interactions energy: -504.572 where: short stacking energy: -212.062 Base-Backbone interact. energy: -0.670 local terms energy: -204.016573 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -865.439553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.439553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.639553 (E_RNA) where: Base-Base interactions energy: -466.989 where: short stacking energy: -186.429 Base-Backbone interact. energy: 0.378 local terms energy: -235.028068 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1168.851696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.851696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.651696 (E_RNA) where: Base-Base interactions energy: -687.586 where: short stacking energy: -289.241 Base-Backbone interact. energy: -1.600 local terms energy: -310.465348 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -89.508 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1146.484057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.484057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.284057 (E_RNA) where: Base-Base interactions energy: -662.008 where: short stacking energy: -295.053 Base-Backbone interact. energy: -2.218 local terms energy: -313.058155 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -94.020 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1130.002248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.002248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.202248 (E_RNA) where: Base-Base interactions energy: -667.061 where: short stacking energy: -277.957 Base-Backbone interact. energy: -1.005 local terms energy: -289.136835 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -82.817 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1096.146344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.146344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.546344 (E_RNA) where: Base-Base interactions energy: -652.952 where: short stacking energy: -259.810 Base-Backbone interact. energy: -1.433 local terms energy: -276.161027 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -74.033 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1015.636533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.636533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.436533 (E_RNA) where: Base-Base interactions energy: -593.584 where: short stacking energy: -242.547 Base-Backbone interact. energy: 1.474 local terms energy: -254.326253 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -64.282 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1001.370480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.370480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.570480 (E_RNA) where: Base-Base interactions energy: -581.190 where: short stacking energy: -246.129 Base-Backbone interact. energy: -0.777 local terms energy: -255.603952 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -62.171 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -942.360597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.360597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.160597 (E_RNA) where: Base-Base interactions energy: -522.144 where: short stacking energy: -212.287 Base-Backbone interact. energy: -0.416 local terms energy: -250.601353 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -889.977283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.977283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.577283 (E_RNA) where: Base-Base interactions energy: -505.710 where: short stacking energy: -196.088 Base-Backbone interact. energy: -0.895 local terms energy: -215.972179 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -915.957306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.957306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.357306 (E_RNA) where: Base-Base interactions energy: -529.066 where: short stacking energy: -222.505 Base-Backbone interact. energy: 6.757 local terms energy: -228.048583 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -842.200386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.200386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.200386 (E_RNA) where: Base-Base interactions energy: -471.914 where: short stacking energy: -176.767 Base-Backbone interact. energy: -1.080 local terms energy: -207.205865 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1161.178635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.178635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.378635 (E_RNA) where: Base-Base interactions energy: -678.273 where: short stacking energy: -287.840 Base-Backbone interact. energy: -1.042 local terms energy: -309.063261 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -66.336 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -89.641 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1132.797484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.797484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.797484 (E_RNA) where: Base-Base interactions energy: -661.912 where: short stacking energy: -280.290 Base-Backbone interact. energy: -1.496 local terms energy: -298.389031 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -86.178 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1136.674647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.674647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.874647 (E_RNA) where: Base-Base interactions energy: -690.636 where: short stacking energy: -293.085 Base-Backbone interact. energy: -0.929 local terms energy: -272.310076 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -79.725 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1071.281003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.281003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.881003 (E_RNA) where: Base-Base interactions energy: -628.666 where: short stacking energy: -247.692 Base-Backbone interact. energy: -0.040 local terms energy: -275.174932 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1020.454167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.454167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.054167 (E_RNA) where: Base-Base interactions energy: -588.324 where: short stacking energy: -256.827 Base-Backbone interact. energy: 1.269 local terms energy: -265.999644 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -76.543 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -978.864390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.864390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.464390 (E_RNA) where: Base-Base interactions energy: -564.850 where: short stacking energy: -233.603 Base-Backbone interact. energy: -2.126 local terms energy: -244.487819 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -967.824926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.824926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.824926 (E_RNA) where: Base-Base interactions energy: -545.926 where: short stacking energy: -231.533 Base-Backbone interact. energy: -2.630 local terms energy: -248.268546 where: bonds (distance) C4'-P energy: -55.734 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -885.949385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.949385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.549385 (E_RNA) where: Base-Base interactions energy: -509.628 where: short stacking energy: -210.500 Base-Backbone interact. energy: -1.666 local terms energy: -207.255119 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -908.939644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.939644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.139644 (E_RNA) where: Base-Base interactions energy: -524.304 where: short stacking energy: -221.184 Base-Backbone interact. energy: -0.511 local terms energy: -220.325191 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -873.104414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.104414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.704414 (E_RNA) where: Base-Base interactions energy: -484.438 where: short stacking energy: -191.678 Base-Backbone interact. energy: -2.488 local terms energy: -227.778736 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1154.776005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.776005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.776005 (E_RNA) where: Base-Base interactions energy: -692.257 where: short stacking energy: -300.205 Base-Backbone interact. energy: -0.282 local terms energy: -291.236906 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -47.031 tors. eta vs tors. theta energy: -84.849 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1142.324581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.324581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.124581 (E_RNA) where: Base-Base interactions energy: -680.840 where: short stacking energy: -295.453 Base-Backbone interact. energy: -1.240 local terms energy: -291.044585 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -86.227 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1157.215182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.215182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.215182 (E_RNA) where: Base-Base interactions energy: -690.010 where: short stacking energy: -294.341 Base-Backbone interact. energy: -1.252 local terms energy: -294.952400 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -48.347 tors. eta vs tors. theta energy: -90.797 Dist. restrs. and SS energy: -171.000 (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: 161 Temperature: 1.050000 Total energy: -1071.436345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.436345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.836345 (E_RNA) where: Base-Base interactions energy: -651.694 where: short stacking energy: -253.990 Base-Backbone interact. energy: -1.693 local terms energy: -252.449302 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -998.839355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.839355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.239355 (E_RNA) where: Base-Base interactions energy: -559.630 where: short stacking energy: -232.011 Base-Backbone interact. energy: -1.982 local terms energy: -271.626743 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -69.929 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -955.403337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.403337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.803337 (E_RNA) where: Base-Base interactions energy: -532.282 where: short stacking energy: -217.934 Base-Backbone interact. energy: 0.010 local terms energy: -257.531565 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -63.400 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -955.735711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.735711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.535711 (E_RNA) where: Base-Base interactions energy: -550.843 where: short stacking energy: -216.411 Base-Backbone interact. energy: 1.163 local terms energy: -236.855792 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -53.737 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -923.350788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.350788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.550788 (E_RNA) where: Base-Base interactions energy: -540.465 where: short stacking energy: -210.028 Base-Backbone interact. energy: -0.351 local terms energy: -227.734898 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -898.660762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.660762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.260762 (E_RNA) where: Base-Base interactions energy: -514.850 where: short stacking energy: -203.618 Base-Backbone interact. energy: -1.732 local terms energy: -214.678308 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -861.241998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.241998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.641998 (E_RNA) where: Base-Base interactions energy: -496.533 where: short stacking energy: -200.221 Base-Backbone interact. energy: 3.895 local terms energy: -203.004132 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1173.550373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.550373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.350373 (E_RNA) where: Base-Base interactions energy: -698.124 where: short stacking energy: -277.969 Base-Backbone interact. energy: -3.368 local terms energy: -302.857744 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -87.796 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1137.931516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.931516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.131516 (E_RNA) where: Base-Base interactions energy: -680.570 where: short stacking energy: -286.781 Base-Backbone interact. energy: -1.895 local terms energy: -291.666097 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -65.006 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -83.219 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1130.150797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.150797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.950797 (E_RNA) where: Base-Base interactions energy: -676.038 where: short stacking energy: -262.661 Base-Backbone interact. energy: -0.066 local terms energy: -284.846724 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -80.851 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1053.740203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.740203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.340203 (E_RNA) where: Base-Base interactions energy: -624.371 where: short stacking energy: -233.422 Base-Backbone interact. energy: -0.204 local terms energy: -261.765061 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -65.882 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -65.485 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -959.406242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.406242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.606242 (E_RNA) where: Base-Base interactions energy: -536.064 where: short stacking energy: -219.107 Base-Backbone interact. energy: -0.728 local terms energy: -249.813822 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -62.536 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -987.261880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.261880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.861880 (E_RNA) where: Base-Base interactions energy: -568.618 where: short stacking energy: -223.435 Base-Backbone interact. energy: 0.599 local terms energy: -251.842066 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -958.532376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.532376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.332376 (E_RNA) where: Base-Base interactions energy: -535.718 where: short stacking energy: -228.721 Base-Backbone interact. energy: 0.243 local terms energy: -253.857256 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -930.260613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.260613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.860613 (E_RNA) where: Base-Base interactions energy: -512.047 where: short stacking energy: -215.358 Base-Backbone interact. energy: -0.035 local terms energy: -250.778623 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -897.714842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.714842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.314842 (E_RNA) where: Base-Base interactions energy: -512.647 where: short stacking energy: -197.130 Base-Backbone interact. energy: -0.547 local terms energy: -217.121148 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -854.675504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.675504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.475504 (E_RNA) where: Base-Base interactions energy: -523.842 where: short stacking energy: -197.934 Base-Backbone interact. energy: -1.355 local terms energy: -169.278345 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1163.589807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.589807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.589807 (E_RNA) where: Base-Base interactions energy: -706.648 where: short stacking energy: -290.645 Base-Backbone interact. energy: -1.764 local terms energy: -293.177084 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -88.826 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1148.257608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.257608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.457608 (E_RNA) where: Base-Base interactions energy: -677.938 where: short stacking energy: -289.381 Base-Backbone interact. energy: -1.542 local terms energy: -304.977680 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -89.063 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1134.964209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.964209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.764209 (E_RNA) where: Base-Base interactions energy: -696.611 where: short stacking energy: -272.527 Base-Backbone interact. energy: -0.539 local terms energy: -268.613974 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -85.540 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1069.841945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.841945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.041945 (E_RNA) where: Base-Base interactions energy: -640.689 where: short stacking energy: -262.213 Base-Backbone interact. energy: -0.328 local terms energy: -256.024907 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -966.123577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.123577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.523577 (E_RNA) where: Base-Base interactions energy: -536.682 where: short stacking energy: -217.351 Base-Backbone interact. energy: -0.952 local terms energy: -262.889929 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1016.786144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.786144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.986144 (E_RNA) where: Base-Base interactions energy: -590.204 where: short stacking energy: -249.949 Base-Backbone interact. energy: -0.539 local terms energy: -262.243250 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -937.557948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.557948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.157948 (E_RNA) where: Base-Base interactions energy: -529.645 where: short stacking energy: -217.962 Base-Backbone interact. energy: 2.708 local terms energy: -243.221083 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -61.607 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -911.639107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.639107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.839107 (E_RNA) where: Base-Base interactions energy: -500.418 where: short stacking energy: -214.919 Base-Backbone interact. energy: -0.675 local terms energy: -237.745338 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -910.137706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.137706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.337706 (E_RNA) where: Base-Base interactions energy: -515.448 where: short stacking energy: -207.813 Base-Backbone interact. energy: -2.629 local terms energy: -228.260133 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -824.713138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.713138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.713138 (E_RNA) where: Base-Base interactions energy: -478.167 where: short stacking energy: -194.436 Base-Backbone interact. energy: 3.877 local terms energy: -188.423043 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1177.845111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.845111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.645111 (E_RNA) where: Base-Base interactions energy: -711.833 where: short stacking energy: -288.069 Base-Backbone interact. energy: 0.014 local terms energy: -296.826293 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -85.515 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1130.872725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.872725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.072725 (E_RNA) where: Base-Base interactions energy: -662.145 where: short stacking energy: -277.941 Base-Backbone interact. energy: -0.972 local terms energy: -303.955642 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -84.062 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1134.664875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.664875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.664875 (E_RNA) where: Base-Base interactions energy: -672.917 where: short stacking energy: -287.358 Base-Backbone interact. energy: -0.917 local terms energy: -289.830789 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: -171.000 (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: 164 Temperature: 1.050000 Total energy: -1073.882517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.882517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.882517 (E_RNA) where: Base-Base interactions energy: -628.518 where: short stacking energy: -251.476 Base-Backbone interact. energy: -1.985 local terms energy: -272.379864 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -71.476 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1040.073443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.073443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.073443 (E_RNA) where: Base-Base interactions energy: -601.096 where: short stacking energy: -247.410 Base-Backbone interact. energy: -0.454 local terms energy: -267.522709 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -989.448586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.448586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.448586 (E_RNA) where: Base-Base interactions energy: -572.037 where: short stacking energy: -238.903 Base-Backbone interact. energy: -0.348 local terms energy: -255.064304 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -954.232277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.232277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.432277 (E_RNA) where: Base-Base interactions energy: -552.132 where: short stacking energy: -234.764 Base-Backbone interact. energy: -0.444 local terms energy: -228.855855 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -57.378 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -944.959845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.959845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.359845 (E_RNA) where: Base-Base interactions energy: -538.596 where: short stacking energy: -219.552 Base-Backbone interact. energy: 0.922 local terms energy: -241.685239 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -899.104683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.104683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.104683 (E_RNA) where: Base-Base interactions energy: -501.701 where: short stacking energy: -205.615 Base-Backbone interact. energy: -0.072 local terms energy: -226.331775 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -829.389245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.389245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.989245 (E_RNA) where: Base-Base interactions energy: -471.936 where: short stacking energy: -190.827 Base-Backbone interact. energy: 2.753 local terms energy: -192.806337 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1171.052461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.052461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.652461 (E_RNA) where: Base-Base interactions energy: -702.528 where: short stacking energy: -289.988 Base-Backbone interact. energy: 0.467 local terms energy: -301.591209 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -65.012 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -88.081 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1154.744477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.744477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.744477 (E_RNA) where: Base-Base interactions energy: -684.269 where: short stacking energy: -296.865 Base-Backbone interact. energy: 0.400 local terms energy: -299.875967 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -87.111 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1149.430378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.430378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.830378 (E_RNA) where: Base-Base interactions energy: -687.080 where: short stacking energy: -293.504 Base-Backbone interact. energy: -0.465 local terms energy: -296.284697 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -95.339 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1084.978241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.978241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.978241 (E_RNA) where: Base-Base interactions energy: -654.004 where: short stacking energy: -272.242 Base-Backbone interact. energy: -1.025 local terms energy: -258.949320 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -78.261 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -996.680417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.680417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.280417 (E_RNA) where: Base-Base interactions energy: -575.050 where: short stacking energy: -236.075 Base-Backbone interact. energy: 0.254 local terms energy: -254.484862 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -70.933 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -962.643532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.643532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.643532 (E_RNA) where: Base-Base interactions energy: -525.027 where: short stacking energy: -220.361 Base-Backbone interact. energy: -0.756 local terms energy: -265.859864 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -981.047518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.047518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.247518 (E_RNA) where: Base-Base interactions energy: -558.203 where: short stacking energy: -224.568 Base-Backbone interact. energy: -0.625 local terms energy: -249.419199 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -930.284690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.284690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.284690 (E_RNA) where: Base-Base interactions energy: -522.819 where: short stacking energy: -218.304 Base-Backbone interact. energy: -1.297 local terms energy: -235.168070 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -908.919795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.919795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.119795 (E_RNA) where: Base-Base interactions energy: -509.291 where: short stacking energy: -222.093 Base-Backbone interact. energy: -0.700 local terms energy: -235.129054 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -855.096407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.096407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.096407 (E_RNA) where: Base-Base interactions energy: -481.258 where: short stacking energy: -191.990 Base-Backbone interact. energy: -2.365 local terms energy: -209.473733 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1164.163648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.163648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.163648 (E_RNA) where: Base-Base interactions energy: -677.737 where: short stacking energy: -296.264 Base-Backbone interact. energy: -1.458 local terms energy: -313.968231 where: bonds (distance) C4'-P energy: -59.056 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -91.882 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1157.671355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.671355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.471355 (E_RNA) where: Base-Base interactions energy: -692.685 where: short stacking energy: -290.500 Base-Backbone interact. energy: -1.352 local terms energy: -294.434239 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -86.913 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1093.036160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.036160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.236160 (E_RNA) where: Base-Base interactions energy: -637.515 where: short stacking energy: -257.552 Base-Backbone interact. energy: -2.225 local terms energy: -280.496663 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -79.058 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1117.579694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.579694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.779694 (E_RNA) where: Base-Base interactions energy: -652.601 where: short stacking energy: -270.270 Base-Backbone interact. energy: -0.931 local terms energy: -291.247045 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -59.194 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -84.095 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -992.733513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.733513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.933513 (E_RNA) where: Base-Base interactions energy: -555.501 where: short stacking energy: -231.026 Base-Backbone interact. energy: -1.252 local terms energy: -263.180712 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -986.774247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.774247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.574247 (E_RNA) where: Base-Base interactions energy: -577.882 where: short stacking energy: -237.500 Base-Backbone interact. energy: -0.971 local terms energy: -247.721254 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -71.431 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -963.807972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.807972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.807972 (E_RNA) where: Base-Base interactions energy: -559.892 where: short stacking energy: -234.810 Base-Backbone interact. energy: -0.662 local terms energy: -232.254888 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -952.538802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.538802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.538802 (E_RNA) where: Base-Base interactions energy: -531.388 where: short stacking energy: -226.485 Base-Backbone interact. energy: 1.022 local terms energy: -251.173087 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -69.945 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -923.370431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.370431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.570431 (E_RNA) where: Base-Base interactions energy: -525.454 where: short stacking energy: -209.200 Base-Backbone interact. energy: -0.766 local terms energy: -233.350310 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -833.937296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.937296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.337296 (E_RNA) where: Base-Base interactions energy: -465.964 where: short stacking energy: -191.566 Base-Backbone interact. energy: 1.670 local terms energy: -213.043081 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1160.879951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.879951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.479951 (E_RNA) where: Base-Base interactions energy: -692.992 where: short stacking energy: -282.986 Base-Backbone interact. energy: 0.406 local terms energy: -300.894193 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -88.032 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1147.508260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.508260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.708260 (E_RNA) where: Base-Base interactions energy: -666.240 where: short stacking energy: -283.245 Base-Backbone interact. energy: -2.310 local terms energy: -306.158876 where: bonds (distance) C4'-P energy: -60.297 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -78.299 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1107.378455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.378455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.578455 (E_RNA) where: Base-Base interactions energy: -656.961 where: short stacking energy: -267.854 Base-Backbone interact. energy: -0.944 local terms energy: -276.673879 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -64.335 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1109.679039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.679039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.679039 (E_RNA) where: Base-Base interactions energy: -643.779 where: short stacking energy: -272.746 Base-Backbone interact. energy: -1.811 local terms energy: -293.088926 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -89.667 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -996.529426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.529426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.529426 (E_RNA) where: Base-Base interactions energy: -565.537 where: short stacking energy: -229.789 Base-Backbone interact. energy: 0.221 local terms energy: -260.212927 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -67.726 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1009.650011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.650011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.050011 (E_RNA) where: Base-Base interactions energy: -589.335 where: short stacking energy: -239.130 Base-Backbone interact. energy: -0.642 local terms energy: -254.073184 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -73.724 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -985.643296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.643296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.243296 (E_RNA) where: Base-Base interactions energy: -597.761 where: short stacking energy: -247.386 Base-Backbone interact. energy: -1.318 local terms energy: -219.163599 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -924.714909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.714909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.714909 (E_RNA) where: Base-Base interactions energy: -523.851 where: short stacking energy: -218.535 Base-Backbone interact. energy: -1.530 local terms energy: -237.333892 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -870.914339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.914339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.514339 (E_RNA) where: Base-Base interactions energy: -505.082 where: short stacking energy: -203.770 Base-Backbone interact. energy: -1.272 local terms energy: -197.160359 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -848.259900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.259900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.059900 (E_RNA) where: Base-Base interactions energy: -468.669 where: short stacking energy: -183.681 Base-Backbone interact. energy: -1.142 local terms energy: -218.249530 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1187.647769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.647769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.647769 (E_RNA) where: Base-Base interactions energy: -704.191 where: short stacking energy: -298.805 Base-Backbone interact. energy: -1.443 local terms energy: -311.012998 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -86.971 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1155.849915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.849915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.049915 (E_RNA) where: Base-Base interactions energy: -688.594 where: short stacking energy: -294.111 Base-Backbone interact. energy: -1.472 local terms energy: -292.983908 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -87.664 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1114.230157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.230157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.030157 (E_RNA) where: Base-Base interactions energy: -660.899 where: short stacking energy: -279.000 Base-Backbone interact. energy: -2.365 local terms energy: -281.766934 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -84.302 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1081.361629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.361629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.361629 (E_RNA) where: Base-Base interactions energy: -627.181 where: short stacking energy: -263.700 Base-Backbone interact. energy: 0.011 local terms energy: -283.191615 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -44.098 tors. eta vs tors. theta energy: -65.329 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1042.585406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.585406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.185406 (E_RNA) where: Base-Base interactions energy: -608.806 where: short stacking energy: -251.494 Base-Backbone interact. energy: -1.267 local terms energy: -265.113073 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -60.880 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -972.451320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.451320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.051320 (E_RNA) where: Base-Base interactions energy: -550.124 where: short stacking energy: -232.576 Base-Backbone interact. energy: -0.589 local terms energy: -254.338361 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -72.457 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -966.508714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.508714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.708714 (E_RNA) where: Base-Base interactions energy: -549.152 where: short stacking energy: -212.384 Base-Backbone interact. energy: -0.549 local terms energy: -244.007477 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -913.078607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.078607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.878607 (E_RNA) where: Base-Base interactions energy: -531.045 where: short stacking energy: -217.031 Base-Backbone interact. energy: -1.028 local terms energy: -211.805688 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -898.626750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.626750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.626750 (E_RNA) where: Base-Base interactions energy: -516.255 where: short stacking energy: -206.144 Base-Backbone interact. energy: -0.593 local terms energy: -219.778733 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -836.641164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.641164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.441164 (E_RNA) where: Base-Base interactions energy: -465.711 where: short stacking energy: -192.636 Base-Backbone interact. energy: 0.662 local terms energy: -211.392745 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1184.915712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.915712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.915712 (E_RNA) where: Base-Base interactions energy: -708.052 where: short stacking energy: -294.139 Base-Backbone interact. energy: -1.408 local terms energy: -304.455832 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -89.332 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1110.758722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.758722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.958722 (E_RNA) where: Base-Base interactions energy: -654.987 where: short stacking energy: -278.316 Base-Backbone interact. energy: -1.080 local terms energy: -281.891700 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -78.744 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1114.639273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.639273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.639273 (E_RNA) where: Base-Base interactions energy: -661.362 where: short stacking energy: -269.330 Base-Backbone interact. energy: -1.642 local terms energy: -280.635526 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -64.307 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -80.010 Dist. restrs. and SS energy: -171.000 (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: 169 Temperature: 1.050000 Total energy: -1044.106880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.106880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.306880 (E_RNA) where: Base-Base interactions energy: -609.383 where: short stacking energy: -255.707 Base-Backbone interact. energy: -0.739 local terms energy: -261.185069 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -67.499 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1000.541525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.541525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.541525 (E_RNA) where: Base-Base interactions energy: -592.776 where: short stacking energy: -238.280 Base-Backbone interact. energy: -0.652 local terms energy: -245.113444 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -62.323 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1008.066785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.066785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.666785 (E_RNA) where: Base-Base interactions energy: -580.019 where: short stacking energy: -246.473 Base-Backbone interact. energy: -0.197 local terms energy: -260.450566 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -969.791273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.791273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.991273 (E_RNA) where: Base-Base interactions energy: -543.207 where: short stacking energy: -224.145 Base-Backbone interact. energy: -0.658 local terms energy: -262.125715 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -58.366 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -64.338 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -949.674329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.674329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.274329 (E_RNA) where: Base-Base interactions energy: -557.827 where: short stacking energy: -218.302 Base-Backbone interact. energy: -1.355 local terms energy: -223.092401 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -57.089 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -918.177875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.177875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.977875 (E_RNA) where: Base-Base interactions energy: -525.868 where: short stacking energy: -210.192 Base-Backbone interact. energy: 4.378 local terms energy: -227.488194 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -846.959261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.959261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.559261 (E_RNA) where: Base-Base interactions energy: -476.699 where: short stacking energy: -204.457 Base-Backbone interact. energy: -0.475 local terms energy: -211.385101 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1171.998995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.998995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.998995 (E_RNA) where: Base-Base interactions energy: -695.175 where: short stacking energy: -297.951 Base-Backbone interact. energy: -0.956 local terms energy: -304.868181 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -61.924 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -91.121 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1152.894530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.894530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.294530 (E_RNA) where: Base-Base interactions energy: -683.174 where: short stacking energy: -306.835 Base-Backbone interact. energy: -2.221 local terms energy: -301.899609 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -66.077 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -92.559 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1071.646484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.646484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.846484 (E_RNA) where: Base-Base interactions energy: -611.054 where: short stacking energy: -263.294 Base-Backbone interact. energy: -0.511 local terms energy: -287.281626 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -76.725 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1081.952962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.952962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.152962 (E_RNA) where: Base-Base interactions energy: -622.591 where: short stacking energy: -246.001 Base-Backbone interact. energy: -2.350 local terms energy: -284.211716 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -72.486 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1030.208642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.208642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.808642 (E_RNA) where: Base-Base interactions energy: -609.814 where: short stacking energy: -253.952 Base-Backbone interact. energy: -0.334 local terms energy: -252.660261 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -67.311 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1006.409474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.409474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.809474 (E_RNA) where: Base-Base interactions energy: -582.258 where: short stacking energy: -240.958 Base-Backbone interact. energy: -1.528 local terms energy: -257.023173 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -68.828 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -959.773422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.773422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.773422 (E_RNA) where: Base-Base interactions energy: -542.430 where: short stacking energy: -223.850 Base-Backbone interact. energy: -0.398 local terms energy: -254.946067 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -902.583388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.583388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.983388 (E_RNA) where: Base-Base interactions energy: -524.339 where: short stacking energy: -211.843 Base-Backbone interact. energy: -0.797 local terms energy: -211.847698 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -904.046632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.046632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.046632 (E_RNA) where: Base-Base interactions energy: -501.047 where: short stacking energy: -201.248 Base-Backbone interact. energy: 1.962 local terms energy: -242.961225 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -56.363 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -873.848047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.848047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.048047 (E_RNA) where: Base-Base interactions energy: -483.818 where: short stacking energy: -204.110 Base-Backbone interact. energy: -1.368 local terms energy: -224.862532 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1168.401598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.401598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.601598 (E_RNA) where: Base-Base interactions energy: -698.594 where: short stacking energy: -298.086 Base-Backbone interact. energy: -0.804 local terms energy: -296.202967 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -65.424 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -83.033 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1161.813097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.813097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.813097 (E_RNA) where: Base-Base interactions energy: -680.846 where: short stacking energy: -295.183 Base-Backbone interact. energy: -2.238 local terms energy: -307.728913 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -91.916 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1069.196138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.196138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.596138 (E_RNA) where: Base-Base interactions energy: -628.016 where: short stacking energy: -252.241 Base-Backbone interact. energy: -0.752 local terms energy: -274.827754 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -77.809 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1091.792915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.792915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.792915 (E_RNA) where: Base-Base interactions energy: -665.901 where: short stacking energy: -265.952 Base-Backbone interact. energy: 1.649 local terms energy: -256.541086 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1025.569533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.569533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.569533 (E_RNA) where: Base-Base interactions energy: -585.576 where: short stacking energy: -235.953 Base-Backbone interact. energy: -0.581 local terms energy: -268.412570 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -976.608600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.608600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.208600 (E_RNA) where: Base-Base interactions energy: -556.841 where: short stacking energy: -227.651 Base-Backbone interact. energy: -0.095 local terms energy: -252.272469 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -63.395 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -944.841773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.841773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.841773 (E_RNA) where: Base-Base interactions energy: -534.437 where: short stacking energy: -226.157 Base-Backbone interact. energy: 1.768 local terms energy: -241.173074 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -944.536816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.536816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.336816 (E_RNA) where: Base-Base interactions energy: -531.690 where: short stacking energy: -226.258 Base-Backbone interact. energy: -0.081 local terms energy: -243.565593 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -64.510 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -901.725666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.725666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.325666 (E_RNA) where: Base-Base interactions energy: -514.498 where: short stacking energy: -209.696 Base-Backbone interact. energy: -0.509 local terms energy: -219.318565 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -857.874436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.874436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.474436 (E_RNA) where: Base-Base interactions energy: -520.339 where: short stacking energy: -219.128 Base-Backbone interact. energy: -0.375 local terms energy: -178.760423 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1174.271445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.271445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.671445 (E_RNA) where: Base-Base interactions energy: -709.706 where: short stacking energy: -302.984 Base-Backbone interact. energy: -0.889 local terms energy: -298.076745 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -92.434 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1129.269718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.269718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.469718 (E_RNA) where: Base-Base interactions energy: -657.412 where: short stacking energy: -281.803 Base-Backbone interact. energy: -2.421 local terms energy: -296.636236 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -82.894 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1069.364551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.364551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.964551 (E_RNA) where: Base-Base interactions energy: -628.841 where: short stacking energy: -274.106 Base-Backbone interact. energy: -1.200 local terms energy: -271.923187 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -65.266 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -72.687 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1084.332926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.332926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.532926 (E_RNA) where: Base-Base interactions energy: -624.123 where: short stacking energy: -257.494 Base-Backbone interact. energy: -0.166 local terms energy: -287.244357 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -85.687 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1033.947851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.947851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.347851 (E_RNA) where: Base-Base interactions energy: -596.526 where: short stacking energy: -247.146 Base-Backbone interact. energy: 2.800 local terms energy: -274.621783 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -64.945 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -982.525859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.525859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.325859 (E_RNA) where: Base-Base interactions energy: -559.039 where: short stacking energy: -228.463 Base-Backbone interact. energy: 0.602 local terms energy: -263.889268 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -975.240404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.240404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.040404 (E_RNA) where: Base-Base interactions energy: -562.747 where: short stacking energy: -241.456 Base-Backbone interact. energy: -1.693 local terms energy: -241.599976 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -931.879821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.879821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.679821 (E_RNA) where: Base-Base interactions energy: -547.492 where: short stacking energy: -212.809 Base-Backbone interact. energy: -0.089 local terms energy: -224.098156 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -898.580313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.580313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.180313 (E_RNA) where: Base-Base interactions energy: -508.197 where: short stacking energy: -208.976 Base-Backbone interact. energy: 0.223 local terms energy: -223.206626 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -827.246877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.246877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.446877 (E_RNA) where: Base-Base interactions energy: -464.840 where: short stacking energy: -189.036 Base-Backbone interact. energy: -0.677 local terms energy: -197.930183 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1171.623826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.623826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.023826 (E_RNA) where: Base-Base interactions energy: -707.141 where: short stacking energy: -304.820 Base-Backbone interact. energy: -1.165 local terms energy: -297.717767 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -63.212 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -89.310 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1137.477512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.477512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.477512 (E_RNA) where: Base-Base interactions energy: -673.066 where: short stacking energy: -278.805 Base-Backbone interact. energy: -1.314 local terms energy: -292.097458 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -86.138 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1092.187339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.187339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.187339 (E_RNA) where: Base-Base interactions energy: -640.417 where: short stacking energy: -267.363 Base-Backbone interact. energy: -0.368 local terms energy: -280.401925 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -78.854 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1071.052094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.052094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.052094 (E_RNA) where: Base-Base interactions energy: -610.959 where: short stacking energy: -243.967 Base-Backbone interact. energy: -2.005 local terms energy: -287.087854 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -78.477 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1020.099106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.099106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.299106 (E_RNA) where: Base-Base interactions energy: -596.316 where: short stacking energy: -230.084 Base-Backbone interact. energy: -0.267 local terms energy: -259.716374 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1003.415973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.415973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.815973 (E_RNA) where: Base-Base interactions energy: -568.339 where: short stacking energy: -229.228 Base-Backbone interact. energy: -0.497 local terms energy: -268.979934 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -70.710 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -943.092420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.092420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.692420 (E_RNA) where: Base-Base interactions energy: -545.151 where: short stacking energy: -208.972 Base-Backbone interact. energy: 0.494 local terms energy: -231.034887 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -946.604836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.604836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.204836 (E_RNA) where: Base-Base interactions energy: -567.469 where: short stacking energy: -219.675 Base-Backbone interact. energy: -0.355 local terms energy: -220.380587 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -54.571 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -898.512925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.512925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.512925 (E_RNA) where: Base-Base interactions energy: -515.958 where: short stacking energy: -203.287 Base-Backbone interact. energy: 0.657 local terms energy: -212.212168 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -825.169865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.169865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.369865 (E_RNA) where: Base-Base interactions energy: -467.095 where: short stacking energy: -181.474 Base-Backbone interact. energy: 1.410 local terms energy: -195.684651 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1154.083252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.083252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.683252 (E_RNA) where: Base-Base interactions energy: -687.276 where: short stacking energy: -295.489 Base-Backbone interact. energy: 0.173 local terms energy: -299.580248 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -90.157 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1157.871576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.871576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.071576 (E_RNA) where: Base-Base interactions energy: -691.923 where: short stacking energy: -293.093 Base-Backbone interact. energy: -0.453 local terms energy: -292.695681 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -86.138 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1081.498014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.498014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.498014 (E_RNA) where: Base-Base interactions energy: -638.802 where: short stacking energy: -266.029 Base-Backbone interact. energy: -0.715 local terms energy: -270.981246 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -73.074 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1086.201240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.201240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.001240 (E_RNA) where: Base-Base interactions energy: -628.118 where: short stacking energy: -250.780 Base-Backbone interact. energy: -1.805 local terms energy: -287.077796 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -76.351 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1023.147700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.147700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.947700 (E_RNA) where: Base-Base interactions energy: -587.535 where: short stacking energy: -240.222 Base-Backbone interact. energy: -1.367 local terms energy: -265.045793 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1011.415463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.415463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.815463 (E_RNA) where: Base-Base interactions energy: -597.256 where: short stacking energy: -256.008 Base-Backbone interact. energy: -0.909 local terms energy: -247.650561 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -985.927388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.927388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.527388 (E_RNA) where: Base-Base interactions energy: -580.675 where: short stacking energy: -232.725 Base-Backbone interact. energy: 1.386 local terms energy: -239.237764 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -959.360756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.360756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.760756 (E_RNA) where: Base-Base interactions energy: -572.400 where: short stacking energy: -230.146 Base-Backbone interact. energy: -0.297 local terms energy: -221.063384 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -60.254 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -892.866867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.866867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.266867 (E_RNA) where: Base-Base interactions energy: -503.155 where: short stacking energy: -199.241 Base-Backbone interact. energy: -1.128 local terms energy: -222.984412 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -831.038600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.038600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.238600 (E_RNA) where: Base-Base interactions energy: -456.088 where: short stacking energy: -172.028 Base-Backbone interact. energy: -1.682 local terms energy: -209.468812 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1165.570588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.570588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.570588 (E_RNA) where: Base-Base interactions energy: -692.498 where: short stacking energy: -307.870 Base-Backbone interact. energy: -0.563 local terms energy: -301.509314 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -68.773 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -90.236 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1152.240133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.240133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.240133 (E_RNA) where: Base-Base interactions energy: -675.624 where: short stacking energy: -288.844 Base-Backbone interact. energy: -0.813 local terms energy: -304.802969 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -60.784 flat angles C4'-P-C4' energy: -63.045 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -93.761 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1060.022264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.022264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.822264 (E_RNA) where: Base-Base interactions energy: -614.578 where: short stacking energy: -265.273 Base-Backbone interact. energy: -0.650 local terms energy: -275.594266 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1082.228702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.228702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.828702 (E_RNA) where: Base-Base interactions energy: -646.465 where: short stacking energy: -270.122 Base-Backbone interact. energy: -1.087 local terms energy: -267.276482 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -60.065 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -77.261 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -988.580334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.580334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.180334 (E_RNA) where: Base-Base interactions energy: -557.135 where: short stacking energy: -223.366 Base-Backbone interact. energy: -1.760 local terms energy: -262.284681 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1038.807974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.807974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.207974 (E_RNA) where: Base-Base interactions energy: -629.707 where: short stacking energy: -266.433 Base-Backbone interact. energy: -0.868 local terms energy: -242.633093 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -74.354 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -977.512889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.512889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.112889 (E_RNA) where: Base-Base interactions energy: -579.247 where: short stacking energy: -241.166 Base-Backbone interact. energy: -1.356 local terms energy: -229.509742 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -934.663682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.663682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.463682 (E_RNA) where: Base-Base interactions energy: -526.302 where: short stacking energy: -210.504 Base-Backbone interact. energy: -1.298 local terms energy: -237.863998 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -907.021309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.021309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.621309 (E_RNA) where: Base-Base interactions energy: -510.778 where: short stacking energy: -204.997 Base-Backbone interact. energy: 0.066 local terms energy: -228.908398 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -834.738122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.738122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.538122 (E_RNA) where: Base-Base interactions energy: -462.421 where: short stacking energy: -175.613 Base-Backbone interact. energy: -2.597 local terms energy: -209.520344 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1171.239568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.239568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.239568 (E_RNA) where: Base-Base interactions energy: -686.438 where: short stacking energy: -284.238 Base-Backbone interact. energy: -1.287 local terms energy: -312.514207 where: bonds (distance) C4'-P energy: -60.581 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -44.463 tors. eta vs tors. theta energy: -91.551 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1147.083066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.083066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.083066 (E_RNA) where: Base-Base interactions energy: -696.972 where: short stacking energy: -285.187 Base-Backbone interact. energy: -1.894 local terms energy: -277.217203 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1063.907429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.907429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.707429 (E_RNA) where: Base-Base interactions energy: -616.601 where: short stacking energy: -258.524 Base-Backbone interact. energy: -0.972 local terms energy: -277.134759 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -69.156 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1091.622222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.622222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.822222 (E_RNA) where: Base-Base interactions energy: -648.902 where: short stacking energy: -280.753 Base-Backbone interact. energy: -2.359 local terms energy: -276.561244 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -65.892 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -77.554 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1029.590135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.590135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.190135 (E_RNA) where: Base-Base interactions energy: -598.654 where: short stacking energy: -264.271 Base-Backbone interact. energy: 1.497 local terms energy: -265.032859 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -68.569 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1001.819859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.819859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.819859 (E_RNA) where: Base-Base interactions energy: -579.452 where: short stacking energy: -235.677 Base-Backbone interact. energy: 2.814 local terms energy: -254.181678 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -958.762697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.762697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.362697 (E_RNA) where: Base-Base interactions energy: -558.272 where: short stacking energy: -223.524 Base-Backbone interact. energy: -1.099 local terms energy: -231.991537 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -58.712 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -939.074048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.074048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.274048 (E_RNA) where: Base-Base interactions energy: -535.161 where: short stacking energy: -222.159 Base-Backbone interact. energy: -0.204 local terms energy: -230.909192 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -856.785395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.785395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.385395 (E_RNA) where: Base-Base interactions energy: -483.274 where: short stacking energy: -185.579 Base-Backbone interact. energy: -0.651 local terms energy: -205.460755 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -874.911329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.911329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.911329 (E_RNA) where: Base-Base interactions energy: -484.243 where: short stacking energy: -190.743 Base-Backbone interact. energy: 0.788 local terms energy: -229.456430 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1193.631971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.631971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.831971 (E_RNA) where: Base-Base interactions energy: -715.790 where: short stacking energy: -299.631 Base-Backbone interact. energy: -2.718 local terms energy: -302.324506 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -92.625 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1158.841500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.841500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.841500 (E_RNA) where: Base-Base interactions energy: -684.675 where: short stacking energy: -277.551 Base-Backbone interact. energy: -0.850 local terms energy: -302.316875 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -46.641 tors. eta vs tors. theta energy: -92.319 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1083.701944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.701944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.901944 (E_RNA) where: Base-Base interactions energy: -637.900 where: short stacking energy: -261.174 Base-Backbone interact. energy: -0.793 local terms energy: -272.209245 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -66.420 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1089.517444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.517444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.317444 (E_RNA) where: Base-Base interactions energy: -639.021 where: short stacking energy: -272.500 Base-Backbone interact. energy: -0.477 local terms energy: -280.819341 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -86.074 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1007.210670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.210670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.010670 (E_RNA) where: Base-Base interactions energy: -586.861 where: short stacking energy: -267.256 Base-Backbone interact. energy: 0.534 local terms energy: -251.683488 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -65.830 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -972.613050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.613050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.613050 (E_RNA) where: Base-Base interactions energy: -570.345 where: short stacking energy: -238.027 Base-Backbone interact. energy: 0.199 local terms energy: -240.466835 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -961.613457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.613457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.813457 (E_RNA) where: Base-Base interactions energy: -556.748 where: short stacking energy: -219.467 Base-Backbone interact. energy: -1.103 local terms energy: -239.962599 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -899.622972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.622972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.822972 (E_RNA) where: Base-Base interactions energy: -505.524 where: short stacking energy: -195.678 Base-Backbone interact. energy: -2.054 local terms energy: -228.244366 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -864.270089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.270089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.470089 (E_RNA) where: Base-Base interactions energy: -483.161 where: short stacking energy: -191.230 Base-Backbone interact. energy: -1.170 local terms energy: -216.138540 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -872.852953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.852953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.452953 (E_RNA) where: Base-Base interactions energy: -492.134 where: short stacking energy: -205.129 Base-Backbone interact. energy: -0.511 local terms energy: -212.807286 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1179.771287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.771287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.771287 (E_RNA) where: Base-Base interactions energy: -705.770 where: short stacking energy: -291.091 Base-Backbone interact. energy: -0.520 local terms energy: -302.481607 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -93.737 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1170.113389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.113389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.313389 (E_RNA) where: Base-Base interactions energy: -690.647 where: short stacking energy: -299.319 Base-Backbone interact. energy: -1.709 local terms energy: -304.956654 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -67.046 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -89.242 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1101.127882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.127882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.127882 (E_RNA) where: Base-Base interactions energy: -643.070 where: short stacking energy: -276.060 Base-Backbone interact. energy: -0.569 local terms energy: -286.489239 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1070.402403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.402403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.802403 (E_RNA) where: Base-Base interactions energy: -625.573 where: short stacking energy: -257.172 Base-Backbone interact. energy: -0.308 local terms energy: -278.921714 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -76.212 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1007.732693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.732693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.732693 (E_RNA) where: Base-Base interactions energy: -583.160 where: short stacking energy: -249.233 Base-Backbone interact. energy: -0.910 local terms energy: -252.663292 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1002.191031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.191031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.791031 (E_RNA) where: Base-Base interactions energy: -579.403 where: short stacking energy: -230.342 Base-Backbone interact. energy: -1.348 local terms energy: -254.039658 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -920.012246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.012246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.012246 (E_RNA) where: Base-Base interactions energy: -529.625 where: short stacking energy: -223.039 Base-Backbone interact. energy: -2.521 local terms energy: -225.866116 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -949.058893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.058893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.658893 (E_RNA) where: Base-Base interactions energy: -534.147 where: short stacking energy: -222.849 Base-Backbone interact. energy: -1.049 local terms energy: -246.463022 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -861.250824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.250824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.850824 (E_RNA) where: Base-Base interactions energy: -485.538 where: short stacking energy: -182.870 Base-Backbone interact. energy: 2.723 local terms energy: -220.036714 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -895.037277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.037277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.837277 (E_RNA) where: Base-Base interactions energy: -503.037 where: short stacking energy: -201.847 Base-Backbone interact. energy: 0.199 local terms energy: -222.999198 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1186.632719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.632719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.432719 (E_RNA) where: Base-Base interactions energy: -707.887 where: short stacking energy: -284.791 Base-Backbone interact. energy: -1.067 local terms energy: -308.478691 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -88.201 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1157.413220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.413220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.613220 (E_RNA) where: Base-Base interactions energy: -688.949 where: short stacking energy: -294.421 Base-Backbone interact. energy: -1.257 local terms energy: -294.407486 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -86.130 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1106.932901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.932901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.932901 (E_RNA) where: Base-Base interactions energy: -651.712 where: short stacking energy: -274.665 Base-Backbone interact. energy: -1.448 local terms energy: -282.772955 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -65.008 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -76.544 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1077.098187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.098187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.298187 (E_RNA) where: Base-Base interactions energy: -643.966 where: short stacking energy: -276.157 Base-Backbone interact. energy: -0.432 local terms energy: -268.900504 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1016.662939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.662939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.662939 (E_RNA) where: Base-Base interactions energy: -587.195 where: short stacking energy: -256.454 Base-Backbone interact. energy: 0.356 local terms energy: -258.824234 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -66.273 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1000.150198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.150198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.550198 (E_RNA) where: Base-Base interactions energy: -585.784 where: short stacking energy: -240.253 Base-Backbone interact. energy: -1.014 local terms energy: -247.752035 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -945.506215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.506215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.506215 (E_RNA) where: Base-Base interactions energy: -535.250 where: short stacking energy: -225.955 Base-Backbone interact. energy: -0.299 local terms energy: -238.956415 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -60.741 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -966.326041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.326041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.726041 (E_RNA) where: Base-Base interactions energy: -551.258 where: short stacking energy: -209.675 Base-Backbone interact. energy: 0.629 local terms energy: -250.097394 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -66.817 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -862.145006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.145006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.945006 (E_RNA) where: Base-Base interactions energy: -498.363 where: short stacking energy: -206.328 Base-Backbone interact. energy: -0.265 local terms energy: -212.316250 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -869.073776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.073776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.073776 (E_RNA) where: Base-Base interactions energy: -520.136 where: short stacking energy: -211.210 Base-Backbone interact. energy: -1.842 local terms energy: -185.095989 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1172.312571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.312571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.512571 (E_RNA) where: Base-Base interactions energy: -692.212 where: short stacking energy: -294.654 Base-Backbone interact. energy: -0.723 local terms energy: -306.577191 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -63.363 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -92.510 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1148.749895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.749895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.949895 (E_RNA) where: Base-Base interactions energy: -672.856 where: short stacking energy: -289.472 Base-Backbone interact. energy: -0.835 local terms energy: -302.258844 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -89.447 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1136.167176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.167176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.367176 (E_RNA) where: Base-Base interactions energy: -681.444 where: short stacking energy: -279.620 Base-Backbone interact. energy: 2.204 local terms energy: -293.127965 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -84.152 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1084.120696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.120696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.920696 (E_RNA) where: Base-Base interactions energy: -628.830 where: short stacking energy: -266.804 Base-Backbone interact. energy: -0.386 local terms energy: -285.703820 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1015.533284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.533284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.933284 (E_RNA) where: Base-Base interactions energy: -595.691 where: short stacking energy: -255.124 Base-Backbone interact. energy: -0.859 local terms energy: -253.383982 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -975.339785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.339785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.539785 (E_RNA) where: Base-Base interactions energy: -556.300 where: short stacking energy: -237.359 Base-Backbone interact. energy: -0.633 local terms energy: -245.607152 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -967.597105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.597105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.597105 (E_RNA) where: Base-Base interactions energy: -547.362 where: short stacking energy: -227.779 Base-Backbone interact. energy: -1.522 local terms energy: -247.713190 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -950.993245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.993245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.993245 (E_RNA) where: Base-Base interactions energy: -562.334 where: short stacking energy: -227.957 Base-Backbone interact. energy: 0.392 local terms energy: -227.051381 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -866.876614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.876614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.276614 (E_RNA) where: Base-Base interactions energy: -513.934 where: short stacking energy: -206.986 Base-Backbone interact. energy: -1.851 local terms energy: -194.491329 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -856.706221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.706221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.906221 (E_RNA) where: Base-Base interactions energy: -483.110 where: short stacking energy: -180.737 Base-Backbone interact. energy: -1.165 local terms energy: -208.631486 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1156.091553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.091553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.091553 (E_RNA) where: Base-Base interactions energy: -675.214 where: short stacking energy: -284.885 Base-Backbone interact. energy: -0.505 local terms energy: -309.372148 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -82.227 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1159.808566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.808566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.008566 (E_RNA) where: Base-Base interactions energy: -691.471 where: short stacking energy: -293.044 Base-Backbone interact. energy: 0.554 local terms energy: -296.091401 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -90.702 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1149.060552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.060552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.460552 (E_RNA) where: Base-Base interactions energy: -695.726 where: short stacking energy: -283.632 Base-Backbone interact. energy: -0.050 local terms energy: -287.684939 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -82.827 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1054.389153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.389153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.389153 (E_RNA) where: Base-Base interactions energy: -631.508 where: short stacking energy: -259.382 Base-Backbone interact. energy: -0.290 local terms energy: -251.590947 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1019.785083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.785083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.985083 (E_RNA) where: Base-Base interactions energy: -596.468 where: short stacking energy: -235.209 Base-Backbone interact. energy: -0.813 local terms energy: -258.704009 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -66.016 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -983.368062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.368062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.168062 (E_RNA) where: Base-Base interactions energy: -544.732 where: short stacking energy: -239.313 Base-Backbone interact. energy: -0.369 local terms energy: -269.067692 where: bonds (distance) C4'-P energy: -61.086 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -63.075 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -933.437298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.437298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.637298 (E_RNA) where: Base-Base interactions energy: -544.937 where: short stacking energy: -218.519 Base-Backbone interact. energy: -1.123 local terms energy: -214.576564 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -911.906322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.906322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.106322 (E_RNA) where: Base-Base interactions energy: -539.725 where: short stacking energy: -224.498 Base-Backbone interact. energy: 0.122 local terms energy: -208.503488 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -857.281527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.281527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.881527 (E_RNA) where: Base-Base interactions energy: -486.022 where: short stacking energy: -192.496 Base-Backbone interact. energy: -2.003 local terms energy: -219.857137 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -879.653320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.653320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.453320 (E_RNA) where: Base-Base interactions energy: -514.227 where: short stacking energy: -211.893 Base-Backbone interact. energy: -1.395 local terms energy: -194.831135 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1168.424516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.424516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.624516 (E_RNA) where: Base-Base interactions energy: -694.731 where: short stacking energy: -287.701 Base-Backbone interact. energy: -1.621 local terms energy: -299.272126 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -81.021 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1150.116200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.116200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.516200 (E_RNA) where: Base-Base interactions energy: -689.835 where: short stacking energy: -281.479 Base-Backbone interact. energy: -0.859 local terms energy: -293.823036 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -85.249 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1116.488591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.488591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.888591 (E_RNA) where: Base-Base interactions energy: -656.672 where: short stacking energy: -278.203 Base-Backbone interact. energy: -0.806 local terms energy: -293.411115 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -83.679 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1077.185485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.185485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.185485 (E_RNA) where: Base-Base interactions energy: -630.432 where: short stacking energy: -275.618 Base-Backbone interact. energy: -0.974 local terms energy: -283.779518 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -75.246 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1035.514199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.514199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.714199 (E_RNA) where: Base-Base interactions energy: -609.222 where: short stacking energy: -247.536 Base-Backbone interact. energy: -0.368 local terms energy: -262.124248 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -976.192571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.192571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.192571 (E_RNA) where: Base-Base interactions energy: -538.758 where: short stacking energy: -222.660 Base-Backbone interact. energy: 0.003 local terms energy: -266.438218 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -74.092 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -944.351771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.351771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.751771 (E_RNA) where: Base-Base interactions energy: -547.913 where: short stacking energy: -226.969 Base-Backbone interact. energy: -0.774 local terms energy: -230.064517 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -902.695375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.695375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.095375 (E_RNA) where: Base-Base interactions energy: -533.947 where: short stacking energy: -219.984 Base-Backbone interact. energy: -1.637 local terms energy: -201.510910 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -902.606282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.606282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.606282 (E_RNA) where: Base-Base interactions energy: -529.153 where: short stacking energy: -209.633 Base-Backbone interact. energy: -1.121 local terms energy: -210.331476 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -861.564638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.564638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.764638 (E_RNA) where: Base-Base interactions energy: -492.030 where: short stacking energy: -182.474 Base-Backbone interact. energy: -2.725 local terms energy: -203.009757 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1164.935403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.935403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.135403 (E_RNA) where: Base-Base interactions energy: -686.044 where: short stacking energy: -286.486 Base-Backbone interact. energy: -0.263 local terms energy: -305.828776 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -60.986 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -84.405 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1163.368378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.368378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.568378 (E_RNA) where: Base-Base interactions energy: -696.107 where: short stacking energy: -293.741 Base-Backbone interact. energy: -3.308 local terms energy: -291.153713 where: bonds (distance) C4'-P energy: -59.347 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -85.310 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1108.093063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.093063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.293063 (E_RNA) where: Base-Base interactions energy: -664.421 where: short stacking energy: -271.424 Base-Backbone interact. energy: -1.446 local terms energy: -278.426425 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -76.514 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1091.701396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.701396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.301396 (E_RNA) where: Base-Base interactions energy: -657.432 where: short stacking energy: -266.394 Base-Backbone interact. energy: 1.096 local terms energy: -267.965102 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -76.167 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1000.995010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.995010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.395010 (E_RNA) where: Base-Base interactions energy: -582.894 where: short stacking energy: -236.672 Base-Backbone interact. energy: -1.271 local terms energy: -251.230199 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -968.765987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.765987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.965987 (E_RNA) where: Base-Base interactions energy: -553.962 where: short stacking energy: -239.644 Base-Backbone interact. energy: 0.445 local terms energy: -251.449880 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -48.489 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -955.694149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.694149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.294149 (E_RNA) where: Base-Base interactions energy: -544.539 where: short stacking energy: -238.820 Base-Backbone interact. energy: -1.460 local terms energy: -242.295140 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -905.947338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.947338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.747338 (E_RNA) where: Base-Base interactions energy: -492.430 where: short stacking energy: -195.425 Base-Backbone interact. energy: -2.490 local terms energy: -241.828057 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -883.760171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.760171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.560171 (E_RNA) where: Base-Base interactions energy: -501.202 where: short stacking energy: -199.576 Base-Backbone interact. energy: -1.411 local terms energy: -211.947518 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -843.944669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.944669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.344669 (E_RNA) where: Base-Base interactions energy: -497.578 where: short stacking energy: -202.088 Base-Backbone interact. energy: -2.123 local terms energy: -187.643608 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1164.247377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.247377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.047377 (E_RNA) where: Base-Base interactions energy: -687.367 where: short stacking energy: -282.347 Base-Backbone interact. energy: -3.816 local terms energy: -303.864068 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -66.990 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -87.429 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1142.940742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.940742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.140742 (E_RNA) where: Base-Base interactions energy: -680.821 where: short stacking energy: -280.474 Base-Backbone interact. energy: 0.991 local terms energy: -290.310479 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -62.424 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -84.636 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1108.122101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.122101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.722101 (E_RNA) where: Base-Base interactions energy: -659.859 where: short stacking energy: -265.988 Base-Backbone interact. energy: -0.473 local terms energy: -280.390294 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -80.294 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1118.027449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.027449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.627449 (E_RNA) where: Base-Base interactions energy: -660.643 where: short stacking energy: -287.164 Base-Backbone interact. energy: -2.462 local terms energy: -287.522338 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -87.185 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1032.798314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.798314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.598314 (E_RNA) where: Base-Base interactions energy: -602.839 where: short stacking energy: -256.475 Base-Backbone interact. energy: 1.117 local terms energy: -270.876660 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -71.398 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -956.454677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.454677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.854677 (E_RNA) where: Base-Base interactions energy: -525.339 where: short stacking energy: -217.520 Base-Backbone interact. energy: -0.822 local terms energy: -264.693014 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -59.334 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -931.205398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.205398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.605398 (E_RNA) where: Base-Base interactions energy: -520.772 where: short stacking energy: -216.850 Base-Backbone interact. energy: -1.226 local terms energy: -243.606650 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -913.062544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.062544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.262544 (E_RNA) where: Base-Base interactions energy: -520.806 where: short stacking energy: -228.506 Base-Backbone interact. energy: 1.228 local terms energy: -229.684503 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -894.832935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.832935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.432935 (E_RNA) where: Base-Base interactions energy: -513.958 where: short stacking energy: -213.108 Base-Backbone interact. energy: -0.932 local terms energy: -221.542230 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -850.275306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.275306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.875306 (E_RNA) where: Base-Base interactions energy: -508.997 where: short stacking energy: -192.219 Base-Backbone interact. energy: -0.850 local terms energy: -182.028056 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1166.554855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.554855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.754855 (E_RNA) where: Base-Base interactions energy: -714.088 where: short stacking energy: -279.949 Base-Backbone interact. energy: -1.964 local terms energy: -277.703410 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -78.272 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1163.341859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.341859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.341859 (E_RNA) where: Base-Base interactions energy: -709.502 where: short stacking energy: -284.930 Base-Backbone interact. energy: -1.598 local terms energy: -281.241516 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -84.153 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1120.962667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.962667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.162667 (E_RNA) where: Base-Base interactions energy: -674.199 where: short stacking energy: -262.831 Base-Backbone interact. energy: -2.444 local terms energy: -280.519784 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -75.591 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1096.322168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.322168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.922168 (E_RNA) where: Base-Base interactions energy: -670.481 where: short stacking energy: -270.505 Base-Backbone interact. energy: 0.185 local terms energy: -258.625880 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -71.256 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1023.064000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.064000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.264000 (E_RNA) where: Base-Base interactions energy: -603.224 where: short stacking energy: -243.542 Base-Backbone interact. energy: -0.492 local terms energy: -255.548127 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -69.844 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -983.857738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.857738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.057738 (E_RNA) where: Base-Base interactions energy: -546.049 where: short stacking energy: -223.643 Base-Backbone interact. energy: -1.343 local terms energy: -263.666150 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -939.642004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.642004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.242004 (E_RNA) where: Base-Base interactions energy: -550.191 where: short stacking energy: -221.867 Base-Backbone interact. energy: 1.093 local terms energy: -232.143119 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -60.203 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -937.690331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.690331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.290331 (E_RNA) where: Base-Base interactions energy: -538.805 where: short stacking energy: -215.778 Base-Backbone interact. energy: 0.373 local terms energy: -231.858773 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -914.639851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.639851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.439851 (E_RNA) where: Base-Base interactions energy: -517.716 where: short stacking energy: -205.688 Base-Backbone interact. energy: -0.457 local terms energy: -227.266984 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -823.976466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.976466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.976466 (E_RNA) where: Base-Base interactions energy: -457.974 where: short stacking energy: -172.200 Base-Backbone interact. energy: 1.136 local terms energy: -214.138718 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1170.970745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.970745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.770745 (E_RNA) where: Base-Base interactions energy: -717.046 where: short stacking energy: -291.492 Base-Backbone interact. energy: -2.200 local terms energy: -282.524628 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -85.806 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1149.109386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.109386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.109386 (E_RNA) where: Base-Base interactions energy: -674.369 where: short stacking energy: -279.727 Base-Backbone interact. energy: -0.071 local terms energy: -303.669490 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -79.690 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1105.926902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.926902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.326902 (E_RNA) where: Base-Base interactions energy: -652.590 where: short stacking energy: -270.274 Base-Backbone interact. energy: -1.173 local terms energy: -286.564320 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -62.113 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -79.487 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1091.426593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.426593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.626593 (E_RNA) where: Base-Base interactions energy: -663.012 where: short stacking energy: -268.412 Base-Backbone interact. energy: -2.128 local terms energy: -262.486504 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1001.778776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.778776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.978776 (E_RNA) where: Base-Base interactions energy: -593.091 where: short stacking energy: -241.084 Base-Backbone interact. energy: 1.663 local terms energy: -246.550542 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -71.702 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1031.024994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.024994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.224994 (E_RNA) where: Base-Base interactions energy: -604.020 where: short stacking energy: -246.823 Base-Backbone interact. energy: -0.877 local terms energy: -262.327680 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -73.402 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -923.143662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.143662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.743662 (E_RNA) where: Base-Base interactions energy: -528.134 where: short stacking energy: -206.968 Base-Backbone interact. energy: -0.582 local terms energy: -227.027435 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -916.643183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.643183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.043183 (E_RNA) where: Base-Base interactions energy: -519.528 where: short stacking energy: -209.050 Base-Backbone interact. energy: -0.774 local terms energy: -230.741874 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -910.945570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.945570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.145570 (E_RNA) where: Base-Base interactions energy: -519.936 where: short stacking energy: -202.198 Base-Backbone interact. energy: -1.163 local terms energy: -226.046343 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -814.050993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.050993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.050993 (E_RNA) where: Base-Base interactions energy: -466.280 where: short stacking energy: -187.316 Base-Backbone interact. energy: 0.774 local terms energy: -195.545267 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1169.916566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.916566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.716566 (E_RNA) where: Base-Base interactions energy: -689.208 where: short stacking energy: -282.957 Base-Backbone interact. energy: -1.078 local terms energy: -310.430625 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -64.862 flat angles P-C4'-P energy: -47.052 tors. eta vs tors. theta energy: -88.463 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1156.795793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.795793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.595793 (E_RNA) where: Base-Base interactions energy: -685.932 where: short stacking energy: -284.500 Base-Backbone interact. energy: -2.220 local terms energy: -299.444338 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -88.043 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1110.789947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.789947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.789947 (E_RNA) where: Base-Base interactions energy: -666.109 where: short stacking energy: -276.535 Base-Backbone interact. energy: -2.307 local terms energy: -280.374072 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -77.673 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1085.306866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.306866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.306866 (E_RNA) where: Base-Base interactions energy: -656.794 where: short stacking energy: -261.813 Base-Backbone interact. energy: -1.496 local terms energy: -265.016356 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -72.634 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1006.562385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.562385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.962385 (E_RNA) where: Base-Base interactions energy: -587.598 where: short stacking energy: -228.719 Base-Backbone interact. energy: -1.401 local terms energy: -251.963431 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -61.368 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1011.568882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.568882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.568882 (E_RNA) where: Base-Base interactions energy: -598.304 where: short stacking energy: -249.630 Base-Backbone interact. energy: 6.817 local terms energy: -258.081560 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -73.338 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -947.300776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.300776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.300776 (E_RNA) where: Base-Base interactions energy: -547.009 where: short stacking energy: -228.434 Base-Backbone interact. energy: -0.850 local terms energy: -228.441336 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -910.836594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.836594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.436594 (E_RNA) where: Base-Base interactions energy: -515.544 where: short stacking energy: -203.618 Base-Backbone interact. energy: -1.764 local terms energy: -226.128916 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -920.948926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.948926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.948926 (E_RNA) where: Base-Base interactions energy: -521.593 where: short stacking energy: -224.840 Base-Backbone interact. energy: -1.005 local terms energy: -227.351477 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -847.445240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.445240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.045240 (E_RNA) where: Base-Base interactions energy: -470.497 where: short stacking energy: -184.087 Base-Backbone interact. energy: -1.054 local terms energy: -208.493955 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1180.404280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.404280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.204280 (E_RNA) where: Base-Base interactions energy: -702.661 where: short stacking energy: -289.892 Base-Backbone interact. energy: -1.049 local terms energy: -307.494807 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -65.239 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -91.892 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1161.688008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.688008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.688008 (E_RNA) where: Base-Base interactions energy: -691.510 where: short stacking energy: -282.151 Base-Backbone interact. energy: -0.610 local terms energy: -298.567881 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -81.058 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1116.662482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.662482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.862482 (E_RNA) where: Base-Base interactions energy: -664.177 where: short stacking energy: -267.909 Base-Backbone interact. energy: -1.496 local terms energy: -287.189451 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -72.042 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1077.884553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.884553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.084553 (E_RNA) where: Base-Base interactions energy: -649.135 where: short stacking energy: -251.902 Base-Backbone interact. energy: 1.563 local terms energy: -266.511979 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -69.006 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1005.935951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.935951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.935951 (E_RNA) where: Base-Base interactions energy: -582.321 where: short stacking energy: -232.564 Base-Backbone interact. energy: -1.547 local terms energy: -251.067641 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1043.591522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.591522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.591522 (E_RNA) where: Base-Base interactions energy: -636.123 where: short stacking energy: -261.650 Base-Backbone interact. energy: 3.659 local terms energy: -249.127511 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -69.789 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -948.150831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.150831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.350831 (E_RNA) where: Base-Base interactions energy: -528.068 where: short stacking energy: -210.256 Base-Backbone interact. energy: -0.477 local terms energy: -246.805904 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -909.984500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.984500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.784500 (E_RNA) where: Base-Base interactions energy: -499.715 where: short stacking energy: -200.730 Base-Backbone interact. energy: 1.337 local terms energy: -242.406408 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -60.450 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -875.726380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.726380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.126380 (E_RNA) where: Base-Base interactions energy: -510.876 where: short stacking energy: -196.404 Base-Backbone interact. energy: -0.828 local terms energy: -198.422627 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -868.793712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.793712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.193712 (E_RNA) where: Base-Base interactions energy: -498.931 where: short stacking energy: -197.316 Base-Backbone interact. energy: 3.059 local terms energy: -207.321252 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1170.855312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.855312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.055312 (E_RNA) where: Base-Base interactions energy: -694.192 where: short stacking energy: -296.325 Base-Backbone interact. energy: -0.960 local terms energy: -302.902705 where: bonds (distance) C4'-P energy: -59.872 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -84.644 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1136.224166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.224166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.624166 (E_RNA) where: Base-Base interactions energy: -671.752 where: short stacking energy: -284.589 Base-Backbone interact. energy: -0.118 local terms energy: -298.753832 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -83.449 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1099.951549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.951549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.351549 (E_RNA) where: Base-Base interactions energy: -665.500 where: short stacking energy: -263.474 Base-Backbone interact. energy: -1.534 local terms energy: -267.317127 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1066.879091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.879091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.279091 (E_RNA) where: Base-Base interactions energy: -625.978 where: short stacking energy: -249.961 Base-Backbone interact. energy: -1.144 local terms energy: -274.157614 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1004.215580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.215580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.015580 (E_RNA) where: Base-Base interactions energy: -569.736 where: short stacking energy: -236.290 Base-Backbone interact. energy: 0.020 local terms energy: -265.300091 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -985.203701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.203701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.403701 (E_RNA) where: Base-Base interactions energy: -568.889 where: short stacking energy: -222.805 Base-Backbone interact. energy: -0.794 local terms energy: -251.720692 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -948.791829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.791829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.591829 (E_RNA) where: Base-Base interactions energy: -549.517 where: short stacking energy: -227.376 Base-Backbone interact. energy: -0.685 local terms energy: -229.389493 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -964.612478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.612478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.812478 (E_RNA) where: Base-Base interactions energy: -543.531 where: short stacking energy: -234.738 Base-Backbone interact. energy: -1.077 local terms energy: -256.204712 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -891.491813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.491813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.891813 (E_RNA) where: Base-Base interactions energy: -522.776 where: short stacking energy: -206.948 Base-Backbone interact. energy: -1.071 local terms energy: -202.044295 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -868.303470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.303470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.703470 (E_RNA) where: Base-Base interactions energy: -485.351 where: short stacking energy: -198.506 Base-Backbone interact. energy: -0.942 local terms energy: -216.409953 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1160.258152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.258152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.458152 (E_RNA) where: Base-Base interactions energy: -683.997 where: short stacking energy: -273.737 Base-Backbone interact. energy: -0.947 local terms energy: -302.514131 where: bonds (distance) C4'-P energy: -57.902 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -86.220 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1126.535814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.535814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.735814 (E_RNA) where: Base-Base interactions energy: -670.990 where: short stacking energy: -276.044 Base-Backbone interact. energy: -0.813 local terms energy: -290.932190 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1124.283831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.283831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.883831 (E_RNA) where: Base-Base interactions energy: -660.590 where: short stacking energy: -288.024 Base-Backbone interact. energy: -1.753 local terms energy: -294.540518 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -60.972 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -85.618 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1089.915042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.915042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.115042 (E_RNA) where: Base-Base interactions energy: -643.204 where: short stacking energy: -257.311 Base-Backbone interact. energy: -1.391 local terms energy: -281.520232 where: bonds (distance) C4'-P energy: -59.304 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -73.741 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1009.505812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.505812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.105812 (E_RNA) where: Base-Base interactions energy: -585.231 where: short stacking energy: -225.590 Base-Backbone interact. energy: -0.946 local terms energy: -255.928766 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -974.244760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.244760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.244760 (E_RNA) where: Base-Base interactions energy: -563.546 where: short stacking energy: -234.194 Base-Backbone interact. energy: -1.394 local terms energy: -238.304740 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1002.044000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.044000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.644000 (E_RNA) where: Base-Base interactions energy: -569.361 where: short stacking energy: -238.776 Base-Backbone interact. energy: -1.263 local terms energy: -264.020510 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -953.524867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.524867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.324867 (E_RNA) where: Base-Base interactions energy: -568.243 where: short stacking energy: -215.396 Base-Backbone interact. energy: -0.383 local terms energy: -215.698736 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -904.880632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.880632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.280632 (E_RNA) where: Base-Base interactions energy: -517.848 where: short stacking energy: -209.105 Base-Backbone interact. energy: 1.283 local terms energy: -222.714939 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -890.382344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.382344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.382344 (E_RNA) where: Base-Base interactions energy: -528.691 where: short stacking energy: -207.768 Base-Backbone interact. energy: 1.474 local terms energy: -210.165540 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1173.069421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.069421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.669421 (E_RNA) where: Base-Base interactions energy: -710.341 where: short stacking energy: -297.001 Base-Backbone interact. energy: -0.641 local terms energy: -294.687667 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -93.314 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1134.835360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.835360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.235360 (E_RNA) where: Base-Base interactions energy: -679.259 where: short stacking energy: -282.888 Base-Backbone interact. energy: -0.409 local terms energy: -289.566627 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -89.387 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1129.967734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.967734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.167734 (E_RNA) where: Base-Base interactions energy: -663.224 where: short stacking energy: -293.425 Base-Backbone interact. energy: -1.226 local terms energy: -301.718034 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -90.587 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1091.439107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.439107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.039107 (E_RNA) where: Base-Base interactions energy: -653.103 where: short stacking energy: -243.259 Base-Backbone interact. energy: -0.817 local terms energy: -270.118410 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1002.148094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.148094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.748094 (E_RNA) where: Base-Base interactions energy: -563.174 where: short stacking energy: -213.811 Base-Backbone interact. energy: 0.872 local terms energy: -272.446235 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -67.350 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -996.224025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.224025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.624025 (E_RNA) where: Base-Base interactions energy: -561.241 where: short stacking energy: -231.760 Base-Backbone interact. energy: 0.270 local terms energy: -269.653353 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -952.251778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.251778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.251778 (E_RNA) where: Base-Base interactions energy: -550.255 where: short stacking energy: -228.790 Base-Backbone interact. energy: -1.472 local terms energy: -229.524670 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -58.368 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -918.326600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.326600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.126600 (E_RNA) where: Base-Base interactions energy: -533.583 where: short stacking energy: -223.148 Base-Backbone interact. energy: 0.895 local terms energy: -216.437937 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -896.299171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.299171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.899171 (E_RNA) where: Base-Base interactions energy: -516.144 where: short stacking energy: -206.165 Base-Backbone interact. energy: -0.268 local terms energy: -212.486819 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -854.934903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.934903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.534903 (E_RNA) where: Base-Base interactions energy: -490.796 where: short stacking energy: -186.437 Base-Backbone interact. energy: -2.079 local terms energy: -194.659667 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1182.833395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.833395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.233395 (E_RNA) where: Base-Base interactions energy: -690.335 where: short stacking energy: -282.784 Base-Backbone interact. energy: -2.810 local terms energy: -324.088686 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -68.544 flat angles P-C4'-P energy: -48.121 tors. eta vs tors. theta energy: -92.745 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1142.599475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.599475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.999475 (E_RNA) where: Base-Base interactions energy: -678.339 where: short stacking energy: -278.560 Base-Backbone interact. energy: 0.059 local terms energy: -298.719975 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -64.032 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1123.940596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.940596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.540596 (E_RNA) where: Base-Base interactions energy: -654.672 where: short stacking energy: -289.784 Base-Backbone interact. energy: -1.568 local terms energy: -300.300801 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -93.563 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1078.977674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.977674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.377674 (E_RNA) where: Base-Base interactions energy: -651.836 where: short stacking energy: -256.342 Base-Backbone interact. energy: -0.742 local terms energy: -260.799091 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -74.334 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1022.161238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.161238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.561238 (E_RNA) where: Base-Base interactions energy: -598.043 where: short stacking energy: -250.083 Base-Backbone interact. energy: -1.444 local terms energy: -257.074919 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -70.353 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -975.006844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.006844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.206844 (E_RNA) where: Base-Base interactions energy: -543.093 where: short stacking energy: -233.375 Base-Backbone interact. energy: -0.368 local terms energy: -258.745250 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -65.086 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -940.161441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.161441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.961441 (E_RNA) where: Base-Base interactions energy: -530.632 where: short stacking energy: -206.121 Base-Backbone interact. energy: -0.825 local terms energy: -239.503681 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -924.469922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.469922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.469922 (E_RNA) where: Base-Base interactions energy: -515.941 where: short stacking energy: -213.281 Base-Backbone interact. energy: -0.579 local terms energy: -236.950087 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -869.329671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.329671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.529671 (E_RNA) where: Base-Base interactions energy: -490.353 where: short stacking energy: -186.243 Base-Backbone interact. energy: -4.181 local terms energy: -219.995681 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -854.730315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.730315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.330315 (E_RNA) where: Base-Base interactions energy: -465.482 where: short stacking energy: -191.177 Base-Backbone interact. energy: -0.750 local terms energy: -230.097581 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1152.011730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.011730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.611730 (E_RNA) where: Base-Base interactions energy: -677.750 where: short stacking energy: -286.686 Base-Backbone interact. energy: -2.184 local terms energy: -304.678373 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -61.182 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -93.173 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1136.031362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.031362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.631362 (E_RNA) where: Base-Base interactions energy: -672.468 where: short stacking energy: -292.328 Base-Backbone interact. energy: -1.775 local terms energy: -294.388508 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -88.347 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1117.650952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.650952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.450952 (E_RNA) where: Base-Base interactions energy: -669.360 where: short stacking energy: -270.060 Base-Backbone interact. energy: -0.830 local terms energy: -287.260899 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -82.545 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1078.485245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.485245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.685245 (E_RNA) where: Base-Base interactions energy: -657.491 where: short stacking energy: -256.748 Base-Backbone interact. energy: -0.849 local terms energy: -256.345538 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -76.222 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1041.759287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.759287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.959287 (E_RNA) where: Base-Base interactions energy: -614.934 where: short stacking energy: -259.899 Base-Backbone interact. energy: -0.433 local terms energy: -253.592327 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -986.519993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.519993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.119993 (E_RNA) where: Base-Base interactions energy: -569.855 where: short stacking energy: -244.135 Base-Backbone interact. energy: -1.235 local terms energy: -248.030202 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -74.642 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -938.095841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.095841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.695841 (E_RNA) where: Base-Base interactions energy: -537.787 where: short stacking energy: -216.793 Base-Backbone interact. energy: -0.379 local terms energy: -232.530401 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -954.423833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.423833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.423833 (E_RNA) where: Base-Base interactions energy: -539.583 where: short stacking energy: -227.163 Base-Backbone interact. energy: 0.002 local terms energy: -243.843172 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -67.016 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -851.737774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.737774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.737774 (E_RNA) where: Base-Base interactions energy: -505.653 where: short stacking energy: -191.940 Base-Backbone interact. energy: -0.001 local terms energy: -184.083805 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -888.236293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.236293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.836293 (E_RNA) where: Base-Base interactions energy: -488.566 where: short stacking energy: -213.931 Base-Backbone interact. energy: 0.002 local terms energy: -241.272451 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1164.779546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.779546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.379546 (E_RNA) where: Base-Base interactions energy: -707.724 where: short stacking energy: -284.237 Base-Backbone interact. energy: -2.343 local terms energy: -287.312657 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -78.676 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1139.866947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.866947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.266947 (E_RNA) where: Base-Base interactions energy: -679.990 where: short stacking energy: -296.688 Base-Backbone interact. energy: 0.794 local terms energy: -295.070961 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -86.442 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1106.552858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.552858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.952858 (E_RNA) where: Base-Base interactions energy: -663.250 where: short stacking energy: -260.722 Base-Backbone interact. energy: -1.891 local terms energy: -275.811302 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -81.366 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1079.571527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.571527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.571527 (E_RNA) where: Base-Base interactions energy: -639.344 where: short stacking energy: -269.111 Base-Backbone interact. energy: -1.012 local terms energy: -268.215960 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -66.479 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1021.186393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.186393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.386393 (E_RNA) where: Base-Base interactions energy: -597.789 where: short stacking energy: -251.583 Base-Backbone interact. energy: -2.653 local terms energy: -256.943895 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -62.366 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -988.003716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.003716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.403716 (E_RNA) where: Base-Base interactions energy: -584.050 where: short stacking energy: -246.584 Base-Backbone interact. energy: -0.335 local terms energy: -238.018206 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -67.214 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -940.766240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.766240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.366240 (E_RNA) where: Base-Base interactions energy: -539.296 where: short stacking energy: -205.749 Base-Backbone interact. energy: -0.416 local terms energy: -233.654452 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -929.566887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.566887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.366887 (E_RNA) where: Base-Base interactions energy: -537.160 where: short stacking energy: -221.733 Base-Backbone interact. energy: -1.438 local terms energy: -221.768802 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -910.283753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.283753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.883753 (E_RNA) where: Base-Base interactions energy: -533.438 where: short stacking energy: -215.137 Base-Backbone interact. energy: -0.551 local terms energy: -208.895319 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -820.903448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.903448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.903448 (E_RNA) where: Base-Base interactions energy: -494.487 where: short stacking energy: -207.618 Base-Backbone interact. energy: 12.531 local terms energy: -176.947413 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1170.918402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.918402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.318402 (E_RNA) where: Base-Base interactions energy: -706.402 where: short stacking energy: -294.032 Base-Backbone interact. energy: -0.084 local terms energy: -298.832018 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1140.631736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.631736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.431736 (E_RNA) where: Base-Base interactions energy: -660.708 where: short stacking energy: -284.991 Base-Backbone interact. energy: -0.902 local terms energy: -309.821645 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -66.923 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -88.437 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1107.931581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.931581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.131581 (E_RNA) where: Base-Base interactions energy: -667.943 where: short stacking energy: -272.878 Base-Backbone interact. energy: -2.172 local terms energy: -274.015875 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -69.406 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1070.886538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.886538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.086538 (E_RNA) where: Base-Base interactions energy: -633.085 where: short stacking energy: -257.752 Base-Backbone interact. energy: -0.640 local terms energy: -264.362048 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1026.175197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.175197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.175197 (E_RNA) where: Base-Base interactions energy: -599.571 where: short stacking energy: -250.487 Base-Backbone interact. energy: -0.541 local terms energy: -264.063706 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -73.909 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1013.923385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.923385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.723385 (E_RNA) where: Base-Base interactions energy: -597.303 where: short stacking energy: -254.394 Base-Backbone interact. energy: -2.174 local terms energy: -245.246304 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -68.799 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -941.390247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.390247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.390247 (E_RNA) where: Base-Base interactions energy: -530.325 where: short stacking energy: -213.661 Base-Backbone interact. energy: -0.595 local terms energy: -239.469998 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -930.738984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.738984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.738984 (E_RNA) where: Base-Base interactions energy: -549.395 where: short stacking energy: -210.562 Base-Backbone interact. energy: -1.532 local terms energy: -217.811690 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -904.135754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.135754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.135754 (E_RNA) where: Base-Base interactions energy: -520.046 where: short stacking energy: -222.323 Base-Backbone interact. energy: 1.685 local terms energy: -223.774369 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -842.493330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.493330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.293330 (E_RNA) where: Base-Base interactions energy: -470.833 where: short stacking energy: -171.817 Base-Backbone interact. energy: 1.909 local terms energy: -213.368782 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1174.837143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.837143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.437143 (E_RNA) where: Base-Base interactions energy: -701.540 where: short stacking energy: -299.269 Base-Backbone interact. energy: -1.169 local terms energy: -304.728352 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -91.887 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1133.373627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.373627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.573627 (E_RNA) where: Base-Base interactions energy: -669.383 where: short stacking energy: -288.679 Base-Backbone interact. energy: 0.014 local terms energy: -291.204605 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -64.805 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -84.423 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1136.073782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.073782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.473782 (E_RNA) where: Base-Base interactions energy: -679.557 where: short stacking energy: -279.289 Base-Backbone interact. energy: -0.096 local terms energy: -290.821000 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -82.328 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1091.457090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.457090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.657090 (E_RNA) where: Base-Base interactions energy: -647.356 where: short stacking energy: -257.533 Base-Backbone interact. energy: 1.700 local terms energy: -273.001864 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -64.165 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1014.228966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.228966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.228966 (E_RNA) where: Base-Base interactions energy: -605.936 where: short stacking energy: -257.887 Base-Backbone interact. energy: -0.634 local terms energy: -245.659803 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -70.072 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -998.015698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.015698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.015698 (E_RNA) where: Base-Base interactions energy: -600.145 where: short stacking energy: -245.791 Base-Backbone interact. energy: -0.196 local terms energy: -235.674519 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1001.914677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.914677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.314677 (E_RNA) where: Base-Base interactions energy: -576.439 where: short stacking energy: -239.363 Base-Backbone interact. energy: -0.652 local terms energy: -259.223939 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -904.342952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.342952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.742952 (E_RNA) where: Base-Base interactions energy: -510.917 where: short stacking energy: -219.484 Base-Backbone interact. energy: 0.458 local terms energy: -228.284106 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -54.873 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -897.982511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.982511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.982511 (E_RNA) where: Base-Base interactions energy: -509.034 where: short stacking energy: -196.101 Base-Backbone interact. energy: -0.686 local terms energy: -217.262559 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -843.118269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.118269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.918269 (E_RNA) where: Base-Base interactions energy: -480.782 where: short stacking energy: -189.390 Base-Backbone interact. energy: -1.349 local terms energy: -200.787571 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1181.194383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.194383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.794383 (E_RNA) where: Base-Base interactions energy: -697.210 where: short stacking energy: -290.900 Base-Backbone interact. energy: -1.934 local terms energy: -314.650329 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -90.052 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1145.292073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.292073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.292073 (E_RNA) where: Base-Base interactions energy: -668.771 where: short stacking energy: -293.569 Base-Backbone interact. energy: -0.737 local terms energy: -304.784522 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -91.496 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1123.040067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.040067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.240067 (E_RNA) where: Base-Base interactions energy: -678.367 where: short stacking energy: -268.097 Base-Backbone interact. energy: -0.590 local terms energy: -280.283430 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1066.504691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.504691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.704691 (E_RNA) where: Base-Base interactions energy: -624.247 where: short stacking energy: -264.016 Base-Backbone interact. energy: 2.547 local terms energy: -281.004288 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -73.708 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1047.851068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.851068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.051068 (E_RNA) where: Base-Base interactions energy: -610.475 where: short stacking energy: -240.998 Base-Backbone interact. energy: -0.720 local terms energy: -272.856585 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -997.777647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.777647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.177647 (E_RNA) where: Base-Base interactions energy: -570.174 where: short stacking energy: -230.881 Base-Backbone interact. energy: -1.877 local terms energy: -260.127098 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -69.244 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -954.318857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.318857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.318857 (E_RNA) where: Base-Base interactions energy: -558.844 where: short stacking energy: -235.572 Base-Backbone interact. energy: 0.643 local terms energy: -234.117953 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -934.538225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.538225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.538225 (E_RNA) where: Base-Base interactions energy: -536.089 where: short stacking energy: -210.307 Base-Backbone interact. energy: -0.837 local terms energy: -226.612999 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -882.607673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.607673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.207673 (E_RNA) where: Base-Base interactions energy: -483.148 where: short stacking energy: -189.557 Base-Backbone interact. energy: 5.499 local terms energy: -237.558310 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -819.335622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.335622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.735622 (E_RNA) where: Base-Base interactions energy: -468.571 where: short stacking energy: -178.149 Base-Backbone interact. energy: -0.771 local terms energy: -193.393667 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1182.758590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.758590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.158590 (E_RNA) where: Base-Base interactions energy: -704.756 where: short stacking energy: -289.120 Base-Backbone interact. energy: -2.191 local terms energy: -310.212001 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -89.941 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1129.282896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.282896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.082896 (E_RNA) where: Base-Base interactions energy: -666.155 where: short stacking energy: -277.858 Base-Backbone interact. energy: -1.486 local terms energy: -292.441667 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -72.955 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1079.183209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.183209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.183209 (E_RNA) where: Base-Base interactions energy: -623.419 where: short stacking energy: -271.218 Base-Backbone interact. energy: -0.653 local terms energy: -293.110682 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -83.477 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1116.408125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.408125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.008125 (E_RNA) where: Base-Base interactions energy: -677.023 where: short stacking energy: -266.398 Base-Backbone interact. energy: -3.345 local terms energy: -268.639691 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -72.932 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1051.217190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.217190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.417190 (E_RNA) where: Base-Base interactions energy: -613.575 where: short stacking energy: -259.531 Base-Backbone interact. energy: -1.221 local terms energy: -263.621062 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1003.722732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.722732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.722732 (E_RNA) where: Base-Base interactions energy: -575.418 where: short stacking energy: -261.992 Base-Backbone interact. energy: -0.592 local terms energy: -265.712314 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -973.172632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.172632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.572632 (E_RNA) where: Base-Base interactions energy: -578.457 where: short stacking energy: -235.543 Base-Backbone interact. energy: -0.581 local terms energy: -237.535442 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -945.869896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.869896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.069896 (E_RNA) where: Base-Base interactions energy: -569.185 where: short stacking energy: -224.855 Base-Backbone interact. energy: -1.415 local terms energy: -211.469940 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -883.800894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.800894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.600894 (E_RNA) where: Base-Base interactions energy: -491.757 where: short stacking energy: -204.916 Base-Backbone interact. energy: -1.207 local terms energy: -221.636395 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -835.715291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.715291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.915291 (E_RNA) where: Base-Base interactions energy: -486.074 where: short stacking energy: -200.629 Base-Backbone interact. energy: -0.714 local terms energy: -194.127507 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1188.487957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.487957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.087957 (E_RNA) where: Base-Base interactions energy: -719.567 where: short stacking energy: -293.598 Base-Backbone interact. energy: -0.051 local terms energy: -301.469220 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -65.350 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1128.556829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.556829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.556829 (E_RNA) where: Base-Base interactions energy: -675.433 where: short stacking energy: -278.871 Base-Backbone interact. energy: -2.003 local terms energy: -280.120956 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -79.374 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1075.375346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.375346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.175346 (E_RNA) where: Base-Base interactions energy: -629.868 where: short stacking energy: -262.759 Base-Backbone interact. energy: -0.663 local terms energy: -275.644491 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1104.647875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.647875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.047875 (E_RNA) where: Base-Base interactions energy: -668.844 where: short stacking energy: -265.354 Base-Backbone interact. energy: -2.814 local terms energy: -267.389988 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -77.650 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1058.802243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.802243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.202243 (E_RNA) where: Base-Base interactions energy: -629.450 where: short stacking energy: -247.870 Base-Backbone interact. energy: -0.020 local terms energy: -263.732430 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -66.945 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1018.138371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.138371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.138371 (E_RNA) where: Base-Base interactions energy: -592.303 where: short stacking energy: -241.358 Base-Backbone interact. energy: -0.200 local terms energy: -263.635411 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -955.211687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.211687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.411687 (E_RNA) where: Base-Base interactions energy: -562.056 where: short stacking energy: -230.365 Base-Backbone interact. energy: 5.514 local terms energy: -234.870426 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -906.479977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.479977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.079977 (E_RNA) where: Base-Base interactions energy: -504.220 where: short stacking energy: -189.737 Base-Backbone interact. energy: -1.899 local terms energy: -232.960214 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -895.787879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.787879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.987879 (E_RNA) where: Base-Base interactions energy: -516.322 where: short stacking energy: -195.506 Base-Backbone interact. energy: -1.024 local terms energy: -205.642208 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -818.158807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.158807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.358807 (E_RNA) where: Base-Base interactions energy: -452.407 where: short stacking energy: -174.946 Base-Backbone interact. energy: -2.302 local terms energy: -208.649665 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1145.530334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.530334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.130334 (E_RNA) where: Base-Base interactions energy: -680.966 where: short stacking energy: -284.975 Base-Backbone interact. energy: 0.059 local terms energy: -297.222771 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -66.505 flat angles P-C4'-P energy: -45.966 tors. eta vs tors. theta energy: -75.934 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1160.990967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.990967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.390967 (E_RNA) where: Base-Base interactions energy: -693.107 where: short stacking energy: -279.976 Base-Backbone interact. energy: -0.583 local terms energy: -301.701020 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -86.931 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1104.318374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.318374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.718374 (E_RNA) where: Base-Base interactions energy: -633.009 where: short stacking energy: -271.588 Base-Backbone interact. energy: -2.925 local terms energy: -302.783771 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -83.594 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1054.468531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.468531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.868531 (E_RNA) where: Base-Base interactions energy: -617.003 where: short stacking energy: -250.498 Base-Backbone interact. energy: 1.235 local terms energy: -273.101064 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -72.394 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1035.813118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.813118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.013118 (E_RNA) where: Base-Base interactions energy: -607.728 where: short stacking energy: -244.697 Base-Backbone interact. energy: -0.730 local terms energy: -263.556010 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1020.272459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.272459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.272459 (E_RNA) where: Base-Base interactions energy: -608.873 where: short stacking energy: -242.586 Base-Backbone interact. energy: 0.368 local terms energy: -240.766695 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -66.154 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -977.769253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.769253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.569253 (E_RNA) where: Base-Base interactions energy: -547.686 where: short stacking energy: -237.647 Base-Backbone interact. energy: -0.799 local terms energy: -260.084175 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -926.778579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.778579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.978579 (E_RNA) where: Base-Base interactions energy: -540.418 where: short stacking energy: -226.912 Base-Backbone interact. energy: 2.381 local terms energy: -224.941463 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -61.728 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -858.838977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.838977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.038977 (E_RNA) where: Base-Base interactions energy: -479.289 where: short stacking energy: -177.705 Base-Backbone interact. energy: -1.707 local terms energy: -214.042984 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -865.200699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.200699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.000699 (E_RNA) where: Base-Base interactions energy: -493.521 where: short stacking energy: -199.565 Base-Backbone interact. energy: -0.786 local terms energy: -201.693520 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1144.855595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.855595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.855595 (E_RNA) where: Base-Base interactions energy: -670.123 where: short stacking energy: -271.438 Base-Backbone interact. energy: -0.319 local terms energy: -303.413593 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -83.164 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1135.353581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.353581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.753581 (E_RNA) where: Base-Base interactions energy: -673.209 where: short stacking energy: -298.447 Base-Backbone interact. energy: -1.199 local terms energy: -295.345980 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -62.525 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -91.480 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1133.981005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.981005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.181005 (E_RNA) where: Base-Base interactions energy: -677.637 where: short stacking energy: -280.856 Base-Backbone interact. energy: -1.809 local terms energy: -290.734842 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -84.114 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1072.334738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.334738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.134738 (E_RNA) where: Base-Base interactions energy: -637.166 where: short stacking energy: -265.022 Base-Backbone interact. energy: -0.763 local terms energy: -265.205041 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -79.287 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1031.884133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.884133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.484133 (E_RNA) where: Base-Base interactions energy: -595.207 where: short stacking energy: -250.869 Base-Backbone interact. energy: -0.266 local terms energy: -269.011192 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -79.454 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1009.047107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.047107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.047107 (E_RNA) where: Base-Base interactions energy: -573.404 where: short stacking energy: -233.123 Base-Backbone interact. energy: -0.469 local terms energy: -264.174111 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -954.022710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.022710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.622710 (E_RNA) where: Base-Base interactions energy: -557.223 where: short stacking energy: -219.431 Base-Backbone interact. energy: 0.145 local terms energy: -229.544657 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -59.492 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -938.577130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.577130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.177130 (E_RNA) where: Base-Base interactions energy: -550.808 where: short stacking energy: -216.704 Base-Backbone interact. energy: 0.459 local terms energy: -220.829065 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -854.578952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.578952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.178952 (E_RNA) where: Base-Base interactions energy: -504.761 where: short stacking energy: -188.845 Base-Backbone interact. energy: -2.953 local terms energy: -179.464856 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -859.268097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.268097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.068097 (E_RNA) where: Base-Base interactions energy: -511.465 where: short stacking energy: -199.748 Base-Backbone interact. energy: -1.068 local terms energy: -177.536029 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1148.238760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.238760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.238760 (E_RNA) where: Base-Base interactions energy: -669.894 where: short stacking energy: -272.288 Base-Backbone interact. energy: -3.807 local terms energy: -303.538461 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -80.911 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1126.466026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.466026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.466026 (E_RNA) where: Base-Base interactions energy: -654.857 where: short stacking energy: -296.537 Base-Backbone interact. energy: 0.895 local terms energy: -301.504035 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1122.773379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.773379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.973379 (E_RNA) where: Base-Base interactions energy: -674.193 where: short stacking energy: -276.922 Base-Backbone interact. energy: -1.116 local terms energy: -283.664691 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -81.453 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1062.321830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.321830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.121830 (E_RNA) where: Base-Base interactions energy: -609.417 where: short stacking energy: -270.568 Base-Backbone interact. energy: -0.423 local terms energy: -283.282059 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -60.403 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -81.194 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 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: -874.087828 (E_RNA) where: Base-Base interactions energy: -598.740 where: short stacking energy: -247.117 Base-Backbone interact. energy: -0.607 local terms energy: -274.741357 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -46.687 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -970.649671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.649671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.649671 (E_RNA) where: Base-Base interactions energy: -553.016 where: short stacking energy: -224.405 Base-Backbone interact. energy: 0.490 local terms energy: -247.124050 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -941.758458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.758458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.958458 (E_RNA) where: Base-Base interactions energy: -554.439 where: short stacking energy: -205.933 Base-Backbone interact. energy: -0.358 local terms energy: -223.161775 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -911.457107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.457107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.057107 (E_RNA) where: Base-Base interactions energy: -515.618 where: short stacking energy: -204.364 Base-Backbone interact. energy: -0.763 local terms energy: -227.675802 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -882.790147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.790147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.190147 (E_RNA) where: Base-Base interactions energy: -507.567 where: short stacking energy: -216.587 Base-Backbone interact. energy: -0.121 local terms energy: -209.501945 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -855.211660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.211660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.411660 (E_RNA) where: Base-Base interactions energy: -502.028 where: short stacking energy: -179.637 Base-Backbone interact. energy: -0.903 local terms energy: -188.481372 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1177.683724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.683724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.883724 (E_RNA) where: Base-Base interactions energy: -704.889 where: short stacking energy: -293.011 Base-Backbone interact. energy: -1.971 local terms energy: -298.024580 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -50.385 tors. eta vs tors. theta energy: -85.986 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1142.075546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.075546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.275546 (E_RNA) where: Base-Base interactions energy: -657.413 where: short stacking energy: -263.214 Base-Backbone interact. energy: -1.192 local terms energy: -310.671059 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -82.865 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1132.092885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.092885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.492885 (E_RNA) where: Base-Base interactions energy: -670.764 where: short stacking energy: -280.263 Base-Backbone interact. energy: -1.093 local terms energy: -294.635652 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -86.445 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1071.073488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.073488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.473488 (E_RNA) where: Base-Base interactions energy: -609.028 where: short stacking energy: -253.071 Base-Backbone interact. energy: 0.981 local terms energy: -297.427338 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -82.709 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1023.031084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.031084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.431084 (E_RNA) where: Base-Base interactions energy: -602.678 where: short stacking energy: -237.100 Base-Backbone interact. energy: -0.665 local terms energy: -254.088023 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -74.051 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -971.672660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.672660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.472660 (E_RNA) where: Base-Base interactions energy: -569.503 where: short stacking energy: -232.753 Base-Backbone interact. energy: 2.633 local terms energy: -235.603151 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -946.515365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.515365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.515365 (E_RNA) where: Base-Base interactions energy: -532.907 where: short stacking energy: -224.184 Base-Backbone interact. energy: 0.956 local terms energy: -252.564966 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -63.918 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -925.543209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.543209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.143209 (E_RNA) where: Base-Base interactions energy: -534.629 where: short stacking energy: -207.208 Base-Backbone interact. energy: -0.575 local terms energy: -222.939474 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -888.506177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.506177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.706177 (E_RNA) where: Base-Base interactions energy: -517.727 where: short stacking energy: -197.701 Base-Backbone interact. energy: -0.928 local terms energy: -206.051776 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -850.820912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.820912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.420912 (E_RNA) where: Base-Base interactions energy: -482.444 where: short stacking energy: -175.062 Base-Backbone interact. energy: -2.374 local terms energy: -198.603399 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1166.439961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.439961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.639961 (E_RNA) where: Base-Base interactions energy: -690.710 where: short stacking energy: -292.832 Base-Backbone interact. energy: -1.453 local terms energy: -301.476872 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1126.414389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.414389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.214389 (E_RNA) where: Base-Base interactions energy: -655.714 where: short stacking energy: -281.217 Base-Backbone interact. energy: -1.986 local terms energy: -299.515011 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -83.306 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1136.290337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.290337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.890337 (E_RNA) where: Base-Base interactions energy: -679.144 where: short stacking energy: -284.149 Base-Backbone interact. energy: -1.754 local terms energy: -287.992590 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -89.525 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1037.501551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.501551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.901551 (E_RNA) where: Base-Base interactions energy: -600.657 where: short stacking energy: -238.248 Base-Backbone interact. energy: 0.485 local terms energy: -271.729074 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1030.693655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.693655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.893655 (E_RNA) where: Base-Base interactions energy: -600.999 where: short stacking energy: -254.561 Base-Backbone interact. energy: -0.160 local terms energy: -265.734431 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -74.172 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -987.199252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.199252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.199252 (E_RNA) where: Base-Base interactions energy: -567.327 where: short stacking energy: -240.119 Base-Backbone interact. energy: -0.734 local terms energy: -248.138838 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -62.546 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -954.864666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.864666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.464666 (E_RNA) where: Base-Base interactions energy: -541.294 where: short stacking energy: -227.312 Base-Backbone interact. energy: -0.228 local terms energy: -245.942664 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -937.679595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.679595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.279595 (E_RNA) where: Base-Base interactions energy: -534.738 where: short stacking energy: -223.786 Base-Backbone interact. energy: -0.148 local terms energy: -235.392855 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -893.660067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.660067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.060067 (E_RNA) where: Base-Base interactions energy: -528.595 where: short stacking energy: -206.050 Base-Backbone interact. energy: -0.631 local terms energy: -198.834047 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -860.746346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.746346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.146346 (E_RNA) where: Base-Base interactions energy: -496.850 where: short stacking energy: -188.130 Base-Backbone interact. energy: -1.009 local terms energy: -206.287331 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1162.231729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.231729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.231729 (E_RNA) where: Base-Base interactions energy: -692.069 where: short stacking energy: -296.236 Base-Backbone interact. energy: 0.744 local terms energy: -299.905901 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -85.918 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1167.089453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.089453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.489453 (E_RNA) where: Base-Base interactions energy: -703.718 where: short stacking energy: -288.681 Base-Backbone interact. energy: -1.868 local terms energy: -295.902882 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -87.278 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1107.311516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.311516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.111516 (E_RNA) where: Base-Base interactions energy: -653.313 where: short stacking energy: -272.694 Base-Backbone interact. energy: -0.983 local terms energy: -283.815108 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -80.745 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1065.154645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.154645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.354645 (E_RNA) where: Base-Base interactions energy: -639.762 where: short stacking energy: -265.013 Base-Backbone interact. energy: -0.604 local terms energy: -251.988813 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -72.286 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1009.685739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.685739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.885739 (E_RNA) where: Base-Base interactions energy: -598.559 where: short stacking energy: -243.956 Base-Backbone interact. energy: -1.464 local terms energy: -245.863121 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -970.779726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.779726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.579726 (E_RNA) where: Base-Base interactions energy: -535.835 where: short stacking energy: -228.404 Base-Backbone interact. energy: -1.361 local terms energy: -264.384182 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -44.004 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -933.427310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.427310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.827310 (E_RNA) where: Base-Base interactions energy: -523.374 where: short stacking energy: -215.441 Base-Backbone interact. energy: 0.684 local terms energy: -245.138115 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -917.828233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.828233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.628233 (E_RNA) where: Base-Base interactions energy: -520.203 where: short stacking energy: -223.485 Base-Backbone interact. energy: -1.477 local terms energy: -226.948084 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -895.882940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.882940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.282940 (E_RNA) where: Base-Base interactions energy: -524.037 where: short stacking energy: -204.088 Base-Backbone interact. energy: -1.205 local terms energy: -205.041644 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -843.932251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.932251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.332251 (E_RNA) where: Base-Base interactions energy: -480.005 where: short stacking energy: -198.506 Base-Backbone interact. energy: -1.555 local terms energy: -205.771532 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1184.716971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.716971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.116971 (E_RNA) where: Base-Base interactions energy: -710.431 where: short stacking energy: -302.061 Base-Backbone interact. energy: -0.942 local terms energy: -307.744390 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -93.471 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1168.617807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.617807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.817807 (E_RNA) where: Base-Base interactions energy: -700.932 where: short stacking energy: -290.715 Base-Backbone interact. energy: -1.378 local terms energy: -293.508003 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -61.792 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -85.798 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1111.105875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.105875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.505875 (E_RNA) where: Base-Base interactions energy: -649.324 where: short stacking energy: -279.029 Base-Backbone interact. energy: -1.629 local terms energy: -294.552588 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -87.601 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1030.808615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.808615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.608615 (E_RNA) where: Base-Base interactions energy: -595.825 where: short stacking energy: -255.693 Base-Backbone interact. energy: -0.875 local terms energy: -264.908797 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1012.585354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.585354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.785354 (E_RNA) where: Base-Base interactions energy: -580.519 where: short stacking energy: -249.018 Base-Backbone interact. energy: -0.742 local terms energy: -267.525046 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -990.302709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.302709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.302709 (E_RNA) where: Base-Base interactions energy: -544.533 where: short stacking energy: -233.291 Base-Backbone interact. energy: 1.036 local terms energy: -275.805171 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -71.635 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -931.177368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.177368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.177368 (E_RNA) where: Base-Base interactions energy: -523.701 where: short stacking energy: -221.717 Base-Backbone interact. energy: 0.673 local terms energy: -237.148982 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -58.717 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -892.713170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.713170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.313170 (E_RNA) where: Base-Base interactions energy: -513.615 where: short stacking energy: -211.161 Base-Backbone interact. energy: -2.181 local terms energy: -209.516933 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -896.307662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.307662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.107662 (E_RNA) where: Base-Base interactions energy: -491.379 where: short stacking energy: -199.861 Base-Backbone interact. energy: -1.569 local terms energy: -234.159192 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -825.688907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.688907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.488907 (E_RNA) where: Base-Base interactions energy: -453.815 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.329 local terms energy: -211.344850 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1173.348539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.348539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.748539 (E_RNA) where: Base-Base interactions energy: -699.000 where: short stacking energy: -294.440 Base-Backbone interact. energy: -0.260 local terms energy: -308.488641 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -81.998 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1158.016277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.016277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.016277 (E_RNA) where: Base-Base interactions energy: -683.361 where: short stacking energy: -286.038 Base-Backbone interact. energy: -2.693 local terms energy: -300.961703 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -64.495 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -81.836 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1103.796900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.796900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.196900 (E_RNA) where: Base-Base interactions energy: -665.633 where: short stacking energy: -273.020 Base-Backbone interact. energy: -1.327 local terms energy: -271.236892 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -78.930 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1046.910812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.910812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.910812 (E_RNA) where: Base-Base interactions energy: -601.154 where: short stacking energy: -240.648 Base-Backbone interact. energy: -0.552 local terms energy: -283.204987 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -72.226 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1019.038445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.038445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.238445 (E_RNA) where: Base-Base interactions energy: -586.244 where: short stacking energy: -246.003 Base-Backbone interact. energy: -1.317 local terms energy: -258.676958 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -68.500 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -989.407463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.407463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.007463 (E_RNA) where: Base-Base interactions energy: -563.019 where: short stacking energy: -245.345 Base-Backbone interact. energy: -0.331 local terms energy: -258.658219 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -69.459 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -952.102702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.102702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.302702 (E_RNA) where: Base-Base interactions energy: -534.449 where: short stacking energy: -208.984 Base-Backbone interact. energy: -1.364 local terms energy: -252.488778 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -897.083071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.083071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.283071 (E_RNA) where: Base-Base interactions energy: -501.533 where: short stacking energy: -199.063 Base-Backbone interact. energy: 0.556 local terms energy: -232.305337 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -899.009949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.009949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.209949 (E_RNA) where: Base-Base interactions energy: -527.714 where: short stacking energy: -202.543 Base-Backbone interact. energy: -0.072 local terms energy: -207.424018 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -827.994839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.994839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.994839 (E_RNA) where: Base-Base interactions energy: -466.292 where: short stacking energy: -173.637 Base-Backbone interact. energy: 0.111 local terms energy: -199.813847 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1168.427685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.427685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.027685 (E_RNA) where: Base-Base interactions energy: -711.190 where: short stacking energy: -293.056 Base-Backbone interact. energy: -0.600 local terms energy: -289.237217 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -80.733 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1157.587945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.587945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.387945 (E_RNA) where: Base-Base interactions energy: -695.821 where: short stacking energy: -287.526 Base-Backbone interact. energy: 0.433 local terms energy: -292.999429 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -86.402 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1104.669320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.669320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.269320 (E_RNA) where: Base-Base interactions energy: -652.983 where: short stacking energy: -266.312 Base-Backbone interact. energy: -0.525 local terms energy: -283.761383 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -82.054 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1054.236237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.236237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.436237 (E_RNA) where: Base-Base interactions energy: -612.648 where: short stacking energy: -252.435 Base-Backbone interact. energy: -1.938 local terms energy: -275.850101 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -73.204 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1030.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.595036 (E_RNA) where: Base-Base interactions energy: -612.991 where: short stacking energy: -248.462 Base-Backbone interact. energy: -2.316 local terms energy: -249.288181 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -968.997799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.997799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.597799 (E_RNA) where: Base-Base interactions energy: -542.094 where: short stacking energy: -221.423 Base-Backbone interact. energy: -1.453 local terms energy: -258.050803 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -936.827386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.827386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.627386 (E_RNA) where: Base-Base interactions energy: -526.762 where: short stacking energy: -225.128 Base-Backbone interact. energy: -0.732 local terms energy: -240.133564 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -909.019914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.019914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.019914 (E_RNA) where: Base-Base interactions energy: -526.914 where: short stacking energy: -212.565 Base-Backbone interact. energy: 0.161 local terms energy: -229.267440 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -891.575969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.575969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.375969 (E_RNA) where: Base-Base interactions energy: -493.951 where: short stacking energy: -208.440 Base-Backbone interact. energy: 1.364 local terms energy: -229.789614 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -55.892 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -825.164878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.164878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.164878 (E_RNA) where: Base-Base interactions energy: -479.804 where: short stacking energy: -174.425 Base-Backbone interact. energy: -1.975 local terms energy: -181.386309 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1185.544851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.544851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.744851 (E_RNA) where: Base-Base interactions energy: -715.559 where: short stacking energy: -298.115 Base-Backbone interact. energy: -1.083 local terms energy: -305.102632 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -65.288 flat angles P-C4'-P energy: -48.214 tors. eta vs tors. theta energy: -85.749 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1157.090322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.090322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.890322 (E_RNA) where: Base-Base interactions energy: -701.350 where: short stacking energy: -295.054 Base-Backbone interact. energy: -0.409 local terms energy: -286.131506 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -65.077 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -83.113 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1109.289208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.289208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.889208 (E_RNA) where: Base-Base interactions energy: -667.420 where: short stacking energy: -273.627 Base-Backbone interact. energy: -2.177 local terms energy: -272.292524 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -70.864 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1056.783743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.783743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.383743 (E_RNA) where: Base-Base interactions energy: -616.558 where: short stacking energy: -249.825 Base-Backbone interact. energy: -1.823 local terms energy: -271.003053 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -984.673283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.673283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.873283 (E_RNA) where: Base-Base interactions energy: -564.051 where: short stacking energy: -241.794 Base-Backbone interact. energy: -0.238 local terms energy: -247.584334 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -997.447195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.447195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.447195 (E_RNA) where: Base-Base interactions energy: -590.113 where: short stacking energy: -238.133 Base-Backbone interact. energy: -0.400 local terms energy: -235.934090 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -995.115365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.115365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.915365 (E_RNA) where: Base-Base interactions energy: -583.371 where: short stacking energy: -244.889 Base-Backbone interact. energy: 0.179 local terms energy: -251.723631 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -909.791175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.791175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.991175 (E_RNA) where: Base-Base interactions energy: -508.071 where: short stacking energy: -206.125 Base-Backbone interact. energy: -0.496 local terms energy: -228.423953 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -879.444691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.444691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.844691 (E_RNA) where: Base-Base interactions energy: -511.874 where: short stacking energy: -205.248 Base-Backbone interact. energy: -1.149 local terms energy: -209.821762 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -827.106781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.106781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.106781 (E_RNA) where: Base-Base interactions energy: -465.359 where: short stacking energy: -180.029 Base-Backbone interact. energy: -1.008 local terms energy: -198.739125 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1182.061159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.061159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.261159 (E_RNA) where: Base-Base interactions energy: -697.727 where: short stacking energy: -297.046 Base-Backbone interact. energy: -1.905 local terms energy: -309.629447 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -63.985 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -89.375 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1162.766901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.766901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.166901 (E_RNA) where: Base-Base interactions energy: -705.674 where: short stacking energy: -290.763 Base-Backbone interact. energy: -1.206 local terms energy: -290.286576 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -83.456 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1122.941293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.941293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.341293 (E_RNA) where: Base-Base interactions energy: -667.093 where: short stacking energy: -283.519 Base-Backbone interact. energy: -0.006 local terms energy: -290.241691 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -81.212 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1040.545884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.545884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.345884 (E_RNA) where: Base-Base interactions energy: -608.006 where: short stacking energy: -256.348 Base-Backbone interact. energy: -1.303 local terms energy: -271.037130 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -60.609 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -75.808 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -982.995763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.995763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.195763 (E_RNA) where: Base-Base interactions energy: -565.881 where: short stacking energy: -226.421 Base-Backbone interact. energy: -0.121 local terms energy: -253.194009 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -56.841 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -990.111879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.111879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.311879 (E_RNA) where: Base-Base interactions energy: -578.523 where: short stacking energy: -237.775 Base-Backbone interact. energy: -1.028 local terms energy: -237.760520 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -61.171 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -941.793343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.793343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.593343 (E_RNA) where: Base-Base interactions energy: -525.886 where: short stacking energy: -219.585 Base-Backbone interact. energy: -0.804 local terms energy: -245.903524 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -946.323271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.323271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.923271 (E_RNA) where: Base-Base interactions energy: -540.712 where: short stacking energy: -229.042 Base-Backbone interact. energy: -0.708 local terms energy: -237.503630 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -869.263078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.263078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.063078 (E_RNA) where: Base-Base interactions energy: -500.237 where: short stacking energy: -201.328 Base-Backbone interact. energy: 1.663 local terms energy: -210.489717 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -876.489080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.489080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.289080 (E_RNA) where: Base-Base interactions energy: -510.583 where: short stacking energy: -205.051 Base-Backbone interact. energy: -0.444 local terms energy: -205.261805 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1181.929088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.929088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.729088 (E_RNA) where: Base-Base interactions energy: -692.839 where: short stacking energy: -292.552 Base-Backbone interact. energy: -1.524 local terms energy: -318.365412 where: bonds (distance) C4'-P energy: -58.538 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -91.703 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1156.076957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.076957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.876957 (E_RNA) where: Base-Base interactions energy: -681.148 where: short stacking energy: -280.159 Base-Backbone interact. energy: -1.354 local terms energy: -304.374857 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -91.859 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1111.090356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.090356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.690356 (E_RNA) where: Base-Base interactions energy: -648.441 where: short stacking energy: -279.550 Base-Backbone interact. energy: -1.586 local terms energy: -293.663007 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -85.201 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1053.795264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.795264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.995264 (E_RNA) where: Base-Base interactions energy: -600.355 where: short stacking energy: -265.886 Base-Backbone interact. energy: -0.543 local terms energy: -289.097120 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -74.301 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1011.232122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.232122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.832122 (E_RNA) where: Base-Base interactions energy: -590.567 where: short stacking energy: -239.810 Base-Backbone interact. energy: -1.898 local terms energy: -260.367161 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -995.022137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.022137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.222137 (E_RNA) where: Base-Base interactions energy: -575.611 where: short stacking energy: -232.656 Base-Backbone interact. energy: 0.416 local terms energy: -247.026809 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -64.429 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -932.061344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.061344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.261344 (E_RNA) where: Base-Base interactions energy: -532.716 where: short stacking energy: -211.870 Base-Backbone interact. energy: -2.000 local terms energy: -224.545769 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -54.756 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -865.648124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.648124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.048124 (E_RNA) where: Base-Base interactions energy: -490.934 where: short stacking energy: -202.113 Base-Backbone interact. energy: -2.996 local terms energy: -215.117851 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -894.851967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.851967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.651967 (E_RNA) where: Base-Base interactions energy: -521.828 where: short stacking energy: -207.322 Base-Backbone interact. energy: -0.856 local terms energy: -202.967897 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -885.522045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.522045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.322045 (E_RNA) where: Base-Base interactions energy: -517.128 where: short stacking energy: -202.711 Base-Backbone interact. energy: -0.889 local terms energy: -198.305280 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1174.581492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.581492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.781492 (E_RNA) where: Base-Base interactions energy: -697.441 where: short stacking energy: -294.141 Base-Backbone interact. energy: -0.583 local terms energy: -303.756691 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -85.634 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1151.359412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.359412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.159412 (E_RNA) where: Base-Base interactions energy: -690.025 where: short stacking energy: -289.280 Base-Backbone interact. energy: -0.125 local terms energy: -292.008925 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -87.988 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1101.443902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.443902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.843902 (E_RNA) where: Base-Base interactions energy: -662.199 where: short stacking energy: -272.898 Base-Backbone interact. energy: 0.098 local terms energy: -273.743390 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -79.232 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1063.196039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.196039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.796039 (E_RNA) where: Base-Base interactions energy: -623.184 where: short stacking energy: -263.234 Base-Backbone interact. energy: -0.269 local terms energy: -272.343172 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -77.249 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1025.889509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.889509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.289509 (E_RNA) where: Base-Base interactions energy: -592.010 where: short stacking energy: -236.324 Base-Backbone interact. energy: 0.703 local terms energy: -268.983208 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1018.883715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.883715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.483715 (E_RNA) where: Base-Base interactions energy: -588.996 where: short stacking energy: -255.625 Base-Backbone interact. energy: -1.047 local terms energy: -261.440706 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -951.884547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.884547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.484547 (E_RNA) where: Base-Base interactions energy: -534.416 where: short stacking energy: -217.376 Base-Backbone interact. energy: -0.375 local terms energy: -249.694293 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -882.894601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.894601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.894601 (E_RNA) where: Base-Base interactions energy: -508.363 where: short stacking energy: -210.441 Base-Backbone interact. energy: 3.049 local terms energy: -215.580313 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -913.299085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.299085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.099085 (E_RNA) where: Base-Base interactions energy: -536.530 where: short stacking energy: -206.925 Base-Backbone interact. energy: -0.838 local terms energy: -206.731381 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -897.038413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.038413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.038413 (E_RNA) where: Base-Base interactions energy: -512.188 where: short stacking energy: -210.876 Base-Backbone interact. energy: -1.143 local terms energy: -221.707207 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1174.193053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.193053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.393053 (E_RNA) where: Base-Base interactions energy: -706.203 where: short stacking energy: -299.243 Base-Backbone interact. energy: -0.365 local terms energy: -294.824747 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -88.856 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1152.624364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.624364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.624364 (E_RNA) where: Base-Base interactions energy: -674.782 where: short stacking energy: -294.075 Base-Backbone interact. energy: -1.778 local terms energy: -305.063839 where: bonds (distance) C4'-P energy: -63.058 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -88.335 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1125.742389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.742389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.142389 (E_RNA) where: Base-Base interactions energy: -660.136 where: short stacking energy: -281.518 Base-Backbone interact. energy: -1.951 local terms energy: -298.055497 where: bonds (distance) C4'-P energy: -58.704 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -62.045 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -80.973 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1054.076757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.076757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.876757 (E_RNA) where: Base-Base interactions energy: -597.135 where: short stacking energy: -256.129 Base-Backbone interact. energy: -0.272 local terms energy: -287.469641 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -65.448 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1021.207515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.207515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.407515 (E_RNA) where: Base-Base interactions energy: -606.146 where: short stacking energy: -248.192 Base-Backbone interact. energy: -2.211 local terms energy: -249.050203 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -63.525 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -997.089601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.089601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.889601 (E_RNA) where: Base-Base interactions energy: -573.248 where: short stacking energy: -238.157 Base-Backbone interact. energy: 1.907 local terms energy: -256.548877 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -964.493467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.493467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.293467 (E_RNA) where: Base-Base interactions energy: -537.901 where: short stacking energy: -228.953 Base-Backbone interact. energy: -1.713 local terms energy: -255.680016 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -931.610251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.610251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.010251 (E_RNA) where: Base-Base interactions energy: -546.219 where: short stacking energy: -223.120 Base-Backbone interact. energy: -1.628 local terms energy: -218.162753 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -918.190529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.190529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.190529 (E_RNA) where: Base-Base interactions energy: -531.243 where: short stacking energy: -216.959 Base-Backbone interact. energy: -2.692 local terms energy: -222.255338 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -900.493473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.493473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.093473 (E_RNA) where: Base-Base interactions energy: -498.396 where: short stacking energy: -207.862 Base-Backbone interact. energy: -0.217 local terms energy: -234.480508 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1171.764061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.764061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.164061 (E_RNA) where: Base-Base interactions energy: -692.363 where: short stacking energy: -296.454 Base-Backbone interact. energy: -1.328 local terms energy: -312.472993 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -63.646 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -90.398 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1160.670811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.670811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.870811 (E_RNA) where: Base-Base interactions energy: -695.224 where: short stacking energy: -289.843 Base-Backbone interact. energy: -1.935 local terms energy: -290.711576 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -85.529 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1130.132595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.132595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.132595 (E_RNA) where: Base-Base interactions energy: -674.482 where: short stacking energy: -275.075 Base-Backbone interact. energy: -3.445 local terms energy: -290.206212 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -79.459 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1025.180517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.180517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.980517 (E_RNA) where: Base-Base interactions energy: -599.457 where: short stacking energy: -248.082 Base-Backbone interact. energy: -1.295 local terms energy: -255.228548 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1010.167626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.167626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.367626 (E_RNA) where: Base-Base interactions energy: -607.806 where: short stacking energy: -246.998 Base-Backbone interact. energy: -0.556 local terms energy: -238.005919 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1019.005838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.005838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.205838 (E_RNA) where: Base-Base interactions energy: -578.693 where: short stacking energy: -242.933 Base-Backbone interact. energy: -0.899 local terms energy: -266.613397 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -930.066459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.066459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.266459 (E_RNA) where: Base-Base interactions energy: -528.631 where: short stacking energy: -221.946 Base-Backbone interact. energy: -1.083 local terms energy: -236.552444 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -972.198921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.198921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.198921 (E_RNA) where: Base-Base interactions energy: -554.699 where: short stacking energy: -238.568 Base-Backbone interact. energy: 0.437 local terms energy: -255.937067 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -63.747 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -925.546118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.546118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.746118 (E_RNA) where: Base-Base interactions energy: -529.199 where: short stacking energy: -205.954 Base-Backbone interact. energy: 0.251 local terms energy: -232.797566 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -904.798307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.798307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.598307 (E_RNA) where: Base-Base interactions energy: -517.851 where: short stacking energy: -201.575 Base-Backbone interact. energy: -1.452 local terms energy: -216.294839 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1188.576394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.576394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.176394 (E_RNA) where: Base-Base interactions energy: -697.866 where: short stacking energy: -299.775 Base-Backbone interact. energy: -1.450 local terms energy: -321.861265 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -93.666 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1161.807108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.807108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.007108 (E_RNA) where: Base-Base interactions energy: -675.897 where: short stacking energy: -284.825 Base-Backbone interact. energy: -1.766 local terms energy: -311.344626 where: bonds (distance) C4'-P energy: -57.439 bonds (distance) P-C4' energy: -58.959 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -91.952 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1103.611000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.611000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.811000 (E_RNA) where: Base-Base interactions energy: -667.481 where: short stacking energy: -263.162 Base-Backbone interact. energy: -1.097 local terms energy: -271.232846 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -78.707 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1018.244165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.244165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.244165 (E_RNA) where: Base-Base interactions energy: -580.876 where: short stacking energy: -230.315 Base-Backbone interact. energy: -0.851 local terms energy: -274.517449 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1011.159203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.159203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.959203 (E_RNA) where: Base-Base interactions energy: -578.763 where: short stacking energy: -246.381 Base-Backbone interact. energy: -1.383 local terms energy: -261.813333 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -71.409 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -949.119242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.119242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.719242 (E_RNA) where: Base-Base interactions energy: -543.188 where: short stacking energy: -232.172 Base-Backbone interact. energy: -1.466 local terms energy: -246.064745 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -978.773138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.773138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.573138 (E_RNA) where: Base-Base interactions energy: -558.755 where: short stacking energy: -213.892 Base-Backbone interact. energy: 0.912 local terms energy: -251.730189 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -934.470729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.470729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.070729 (E_RNA) where: Base-Base interactions energy: -524.590 where: short stacking energy: -214.655 Base-Backbone interact. energy: -1.800 local terms energy: -240.680321 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -937.472333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.472333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.872333 (E_RNA) where: Base-Base interactions energy: -527.597 where: short stacking energy: -222.507 Base-Backbone interact. energy: -1.276 local terms energy: -242.999675 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -917.227152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.227152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.827152 (E_RNA) where: Base-Base interactions energy: -520.960 where: short stacking energy: -196.868 Base-Backbone interact. energy: -0.297 local terms energy: -228.570059 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1158.370844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.370844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.570844 (E_RNA) where: Base-Base interactions energy: -684.291 where: short stacking energy: -281.076 Base-Backbone interact. energy: -2.285 local terms energy: -298.994601 where: bonds (distance) C4'-P energy: -57.868 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -88.317 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1157.037347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.037347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.437347 (E_RNA) where: Base-Base interactions energy: -695.848 where: short stacking energy: -296.821 Base-Backbone interact. energy: -1.102 local terms energy: -294.487614 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -89.982 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1119.880012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.880012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.480012 (E_RNA) where: Base-Base interactions energy: -665.853 where: short stacking energy: -268.745 Base-Backbone interact. energy: -1.674 local terms energy: -284.952550 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -79.653 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1017.588708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.588708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.788708 (E_RNA) where: Base-Base interactions energy: -586.363 where: short stacking energy: -242.278 Base-Backbone interact. energy: 0.168 local terms energy: -267.593750 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -60.249 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -72.596 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1000.068476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.068476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.268476 (E_RNA) where: Base-Base interactions energy: -566.987 where: short stacking energy: -228.179 Base-Backbone interact. energy: -1.363 local terms energy: -258.918121 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -65.554 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -973.983294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.983294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.983294 (E_RNA) where: Base-Base interactions energy: -573.120 where: short stacking energy: -246.626 Base-Backbone interact. energy: -3.337 local terms energy: -235.526911 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -966.357479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.357479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.957479 (E_RNA) where: Base-Base interactions energy: -551.000 where: short stacking energy: -239.246 Base-Backbone interact. energy: -0.907 local terms energy: -256.050642 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -950.697842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.697842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.297842 (E_RNA) where: Base-Base interactions energy: -548.464 where: short stacking energy: -215.494 Base-Backbone interact. energy: -0.410 local terms energy: -234.423843 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -911.568066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.568066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.768066 (E_RNA) where: Base-Base interactions energy: -526.405 where: short stacking energy: -213.575 Base-Backbone interact. energy: 4.358 local terms energy: -225.721320 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -892.639995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.639995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.639995 (E_RNA) where: Base-Base interactions energy: -503.835 where: short stacking energy: -215.176 Base-Backbone interact. energy: 0.047 local terms energy: -217.852628 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1175.479189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.479189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.679189 (E_RNA) where: Base-Base interactions energy: -706.216 where: short stacking energy: -296.924 Base-Backbone interact. energy: 0.032 local terms energy: -296.495940 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -79.360 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1161.894708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.894708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.294708 (E_RNA) where: Base-Base interactions energy: -708.236 where: short stacking energy: -308.480 Base-Backbone interact. energy: -0.002 local terms energy: -288.056891 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -96.596 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1111.798451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.798451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.398451 (E_RNA) where: Base-Base interactions energy: -659.808 where: short stacking energy: -272.182 Base-Backbone interact. energy: -1.041 local terms energy: -283.550194 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -78.014 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1053.048354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.048354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.848354 (E_RNA) where: Base-Base interactions energy: -613.599 where: short stacking energy: -260.913 Base-Backbone interact. energy: -1.168 local terms energy: -269.081006 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1027.454926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.454926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.854926 (E_RNA) where: Base-Base interactions energy: -586.748 where: short stacking energy: -243.813 Base-Backbone interact. energy: -1.363 local terms energy: -273.743609 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -71.093 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1009.701714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.701714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.701714 (E_RNA) where: Base-Base interactions energy: -569.778 where: short stacking energy: -231.883 Base-Backbone interact. energy: -0.194 local terms energy: -277.729859 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -64.554 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -68.038 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -913.425240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.425240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.825240 (E_RNA) where: Base-Base interactions energy: -520.437 where: short stacking energy: -202.567 Base-Backbone interact. energy: -0.931 local terms energy: -226.457501 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -934.600957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.600957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.800957 (E_RNA) where: Base-Base interactions energy: -536.221 where: short stacking energy: -229.231 Base-Backbone interact. energy: 0.750 local terms energy: -235.330079 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -59.935 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -882.809218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.809218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.609218 (E_RNA) where: Base-Base interactions energy: -490.374 where: short stacking energy: -194.605 Base-Backbone interact. energy: -0.810 local terms energy: -231.425998 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -876.149743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.149743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.349743 (E_RNA) where: Base-Base interactions energy: -495.736 where: short stacking energy: -201.036 Base-Backbone interact. energy: -1.599 local terms energy: -224.015133 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1154.068551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.068551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.068551 (E_RNA) where: Base-Base interactions energy: -684.592 where: short stacking energy: -292.348 Base-Backbone interact. energy: -0.939 local terms energy: -297.537704 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -84.578 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1127.634078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.634078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.834078 (E_RNA) where: Base-Base interactions energy: -657.883 where: short stacking energy: -270.238 Base-Backbone interact. energy: -1.691 local terms energy: -304.260082 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -82.945 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1096.005212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.005212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.805212 (E_RNA) where: Base-Base interactions energy: -638.525 where: short stacking energy: -271.930 Base-Backbone interact. energy: -0.458 local terms energy: -287.822695 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -84.870 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1056.772898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.772898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.972898 (E_RNA) where: Base-Base interactions energy: -621.070 where: short stacking energy: -263.241 Base-Backbone interact. energy: 0.820 local terms energy: -272.723527 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -59.649 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -72.051 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1052.348929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.348929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.748929 (E_RNA) where: Base-Base interactions energy: -602.164 where: short stacking energy: -255.405 Base-Backbone interact. energy: -1.489 local terms energy: -283.096369 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -74.994 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -974.749463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.749463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.549463 (E_RNA) where: Base-Base interactions energy: -569.166 where: short stacking energy: -224.682 Base-Backbone interact. energy: 0.546 local terms energy: -236.929130 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -949.015523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.015523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.815523 (E_RNA) where: Base-Base interactions energy: -541.423 where: short stacking energy: -233.471 Base-Backbone interact. energy: -1.033 local terms energy: -237.359135 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -912.396620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.396620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.196620 (E_RNA) where: Base-Base interactions energy: -520.244 where: short stacking energy: -196.046 Base-Backbone interact. energy: -1.758 local terms energy: -230.194221 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -892.170703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.170703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.370703 (E_RNA) where: Base-Base interactions energy: -509.420 where: short stacking energy: -208.326 Base-Backbone interact. energy: -2.554 local terms energy: -225.396728 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -919.193608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.193608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.193608 (E_RNA) where: Base-Base interactions energy: -514.949 where: short stacking energy: -202.992 Base-Backbone interact. energy: -1.687 local terms energy: -231.557363 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -62.356 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1163.801784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.801784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.001784 (E_RNA) where: Base-Base interactions energy: -688.623 where: short stacking energy: -300.457 Base-Backbone interact. energy: -2.003 local terms energy: -300.375630 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -84.993 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1117.039074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.039074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.239074 (E_RNA) where: Base-Base interactions energy: -658.352 where: short stacking energy: -269.736 Base-Backbone interact. energy: -0.572 local terms energy: -285.314225 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -65.128 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -77.905 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1119.931478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.931478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.731478 (E_RNA) where: Base-Base interactions energy: -646.376 where: short stacking energy: -271.552 Base-Backbone interact. energy: -0.069 local terms energy: -304.286416 where: bonds (distance) C4'-P energy: -65.452 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -84.791 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1029.466253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.466253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.066253 (E_RNA) where: Base-Base interactions energy: -589.131 where: short stacking energy: -251.429 Base-Backbone interact. energy: 1.463 local terms energy: -274.397923 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1040.938177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.938177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.138177 (E_RNA) where: Base-Base interactions energy: -588.277 where: short stacking energy: -251.251 Base-Backbone interact. energy: -0.766 local terms energy: -279.094983 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -74.254 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -977.881958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.881958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.081958 (E_RNA) where: Base-Base interactions energy: -546.498 where: short stacking energy: -233.468 Base-Backbone interact. energy: -1.164 local terms energy: -257.420012 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -947.511974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.511974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.511974 (E_RNA) where: Base-Base interactions energy: -541.274 where: short stacking energy: -226.491 Base-Backbone interact. energy: -0.485 local terms energy: -234.752987 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -897.361264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.361264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.161264 (E_RNA) where: Base-Base interactions energy: -513.198 where: short stacking energy: -226.232 Base-Backbone interact. energy: 0.733 local terms energy: -224.696859 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -881.947687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.947687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.147687 (E_RNA) where: Base-Base interactions energy: -500.359 where: short stacking energy: -200.932 Base-Backbone interact. energy: -0.029 local terms energy: -217.760365 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -905.281974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.281974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.881974 (E_RNA) where: Base-Base interactions energy: -520.079 where: short stacking energy: -209.575 Base-Backbone interact. energy: -1.010 local terms energy: -216.793133 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1153.500695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.500695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.700695 (E_RNA) where: Base-Base interactions energy: -678.847 where: short stacking energy: -285.920 Base-Backbone interact. energy: -0.216 local terms energy: -301.638259 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1133.583283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.583283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.383283 (E_RNA) where: Base-Base interactions energy: -669.888 where: short stacking energy: -277.767 Base-Backbone interact. energy: -2.233 local terms energy: -292.262337 where: bonds (distance) C4'-P energy: -58.657 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -63.868 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -82.229 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1159.611181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.611181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.011181 (E_RNA) where: Base-Base interactions energy: -691.052 where: short stacking energy: -296.496 Base-Backbone interact. energy: -2.953 local terms energy: -300.007087 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -88.977 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1046.070678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.070678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.670678 (E_RNA) where: Base-Base interactions energy: -606.136 where: short stacking energy: -264.111 Base-Backbone interact. energy: -0.654 local terms energy: -271.880431 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1010.285390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.285390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.085390 (E_RNA) where: Base-Base interactions energy: -590.546 where: short stacking energy: -240.304 Base-Backbone interact. energy: -1.129 local terms energy: -249.410962 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -994.534540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.534540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.534540 (E_RNA) where: Base-Base interactions energy: -581.258 where: short stacking energy: -239.747 Base-Backbone interact. energy: 0.437 local terms energy: -251.712952 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -68.649 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -971.800114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.800114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.400114 (E_RNA) where: Base-Base interactions energy: -559.211 where: short stacking energy: -237.690 Base-Backbone interact. energy: -0.529 local terms energy: -244.660114 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -65.553 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -913.252858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.252858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.652858 (E_RNA) where: Base-Base interactions energy: -501.921 where: short stacking energy: -203.969 Base-Backbone interact. energy: -1.796 local terms energy: -243.935712 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -873.824736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.824736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.824736 (E_RNA) where: Base-Base interactions energy: -512.597 where: short stacking energy: -200.728 Base-Backbone interact. energy: -0.444 local terms energy: -198.784005 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -853.245072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.245072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.645072 (E_RNA) where: Base-Base interactions energy: -493.044 where: short stacking energy: -190.148 Base-Backbone interact. energy: 0.258 local terms energy: -194.858678 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1154.134003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.134003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.334003 (E_RNA) where: Base-Base interactions energy: -686.940 where: short stacking energy: -288.060 Base-Backbone interact. energy: 0.241 local terms energy: -294.635336 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -81.486 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1138.611184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.611184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.611184 (E_RNA) where: Base-Base interactions energy: -674.621 where: short stacking energy: -284.046 Base-Backbone interact. energy: -0.922 local terms energy: -301.068693 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -86.182 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1148.037791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.037791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.637791 (E_RNA) where: Base-Base interactions energy: -674.312 where: short stacking energy: -289.606 Base-Backbone interact. energy: -1.978 local terms energy: -304.347291 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -65.199 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -93.495 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1051.333807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.333807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.533807 (E_RNA) where: Base-Base interactions energy: -603.126 where: short stacking energy: -252.451 Base-Backbone interact. energy: -1.186 local terms energy: -274.221948 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -44.344 tors. eta vs tors. theta energy: -65.327 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1018.125555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.125555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.925555 (E_RNA) where: Base-Base interactions energy: -581.847 where: short stacking energy: -244.186 Base-Backbone interact. energy: -1.121 local terms energy: -265.957772 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -68.000 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -991.735234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.735234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.135234 (E_RNA) where: Base-Base interactions energy: -571.245 where: short stacking energy: -245.435 Base-Backbone interact. energy: -0.086 local terms energy: -254.804464 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -61.332 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -974.124612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.124612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.524612 (E_RNA) where: Base-Base interactions energy: -570.389 where: short stacking energy: -246.689 Base-Backbone interact. energy: 0.108 local terms energy: -238.243843 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -67.168 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -892.563173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.563173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.963173 (E_RNA) where: Base-Base interactions energy: -520.056 where: short stacking energy: -211.465 Base-Backbone interact. energy: 2.157 local terms energy: -209.064366 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -851.456231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.456231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.656231 (E_RNA) where: Base-Base interactions energy: -491.578 where: short stacking energy: -205.303 Base-Backbone interact. energy: -0.302 local terms energy: -195.776223 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -872.015116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.015116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.215116 (E_RNA) where: Base-Base interactions energy: -479.741 where: short stacking energy: -197.807 Base-Backbone interact. energy: -0.891 local terms energy: -227.582692 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1153.216523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.216523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.016523 (E_RNA) where: Base-Base interactions energy: -679.139 where: short stacking energy: -290.713 Base-Backbone interact. energy: -1.261 local terms energy: -303.616935 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -92.610 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1128.867300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.867300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.267300 (E_RNA) where: Base-Base interactions energy: -673.708 where: short stacking energy: -277.704 Base-Backbone interact. energy: 0.947 local terms energy: -290.506529 where: bonds (distance) C4'-P energy: -55.935 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -82.344 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1132.827076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.827076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.427076 (E_RNA) where: Base-Base interactions energy: -661.902 where: short stacking energy: -295.407 Base-Backbone interact. energy: -1.507 local terms energy: -302.017706 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -61.995 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -91.552 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1069.631303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.631303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.431303 (E_RNA) where: Base-Base interactions energy: -613.591 where: short stacking energy: -268.874 Base-Backbone interact. energy: -0.472 local terms energy: -286.369126 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -63.431 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -79.749 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1035.977140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.977140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.377140 (E_RNA) where: Base-Base interactions energy: -593.729 where: short stacking energy: -240.775 Base-Backbone interact. energy: -1.397 local terms energy: -275.251047 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -71.903 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1007.689456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.689456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.689456 (E_RNA) where: Base-Base interactions energy: -584.116 where: short stacking energy: -245.056 Base-Backbone interact. energy: -1.624 local terms energy: -250.949120 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -963.025969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.025969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.625969 (E_RNA) where: Base-Base interactions energy: -565.557 where: short stacking energy: -235.451 Base-Backbone interact. energy: 0.031 local terms energy: -239.099662 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -928.293715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.293715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.293715 (E_RNA) where: Base-Base interactions energy: -528.615 where: short stacking energy: -225.774 Base-Backbone interact. energy: -1.666 local terms energy: -236.012315 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -851.650970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.650970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.050970 (E_RNA) where: Base-Base interactions energy: -460.759 where: short stacking energy: -180.136 Base-Backbone interact. energy: 0.427 local terms energy: -225.718931 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -45.878 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -836.490300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.490300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.690300 (E_RNA) where: Base-Base interactions energy: -482.723 where: short stacking energy: -195.249 Base-Backbone interact. energy: 0.972 local terms energy: -190.939299 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1154.854930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.854930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.854930 (E_RNA) where: Base-Base interactions energy: -678.517 where: short stacking energy: -301.227 Base-Backbone interact. energy: -1.662 local terms energy: -303.676064 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -64.088 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -82.757 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1152.104894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.104894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.304894 (E_RNA) where: Base-Base interactions energy: -682.169 where: short stacking energy: -292.257 Base-Backbone interact. energy: -1.723 local terms energy: -295.412201 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -59.962 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -84.202 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1111.280367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.280367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.480367 (E_RNA) where: Base-Base interactions energy: -667.935 where: short stacking energy: -271.262 Base-Backbone interact. energy: -2.202 local terms energy: -268.342763 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1036.615754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.615754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.815754 (E_RNA) where: Base-Base interactions energy: -608.661 where: short stacking energy: -262.090 Base-Backbone interact. energy: -0.490 local terms energy: -263.664579 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -70.356 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -988.521632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.521632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.721632 (E_RNA) where: Base-Base interactions energy: -566.274 where: short stacking energy: -242.469 Base-Backbone interact. energy: -0.317 local terms energy: -258.129973 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -983.370610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.370610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.970610 (E_RNA) where: Base-Base interactions energy: -564.830 where: short stacking energy: -243.961 Base-Backbone interact. energy: 0.877 local terms energy: -252.017872 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -984.019933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.019933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.019933 (E_RNA) where: Base-Base interactions energy: -561.487 where: short stacking energy: -222.295 Base-Backbone interact. energy: -1.356 local terms energy: -250.176622 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -57.450 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -932.795259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.795259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.195259 (E_RNA) where: Base-Base interactions energy: -531.664 where: short stacking energy: -223.328 Base-Backbone interact. energy: 0.924 local terms energy: -236.455844 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -57.531 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -895.042470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.042470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.842470 (E_RNA) where: Base-Base interactions energy: -504.169 where: short stacking energy: -204.884 Base-Backbone interact. energy: 1.323 local terms energy: -222.996008 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -857.580104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.580104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.780104 (E_RNA) where: Base-Base interactions energy: -497.824 where: short stacking energy: -203.130 Base-Backbone interact. energy: -0.041 local terms energy: -195.915237 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -53.644 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1173.034296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.034296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.834296 (E_RNA) where: Base-Base interactions energy: -696.076 where: short stacking energy: -289.826 Base-Backbone interact. energy: -0.413 local terms energy: -307.345537 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -83.811 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1138.013423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.013423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.613423 (E_RNA) where: Base-Base interactions energy: -667.721 where: short stacking energy: -272.672 Base-Backbone interact. energy: -0.836 local terms energy: -302.056915 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -65.057 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -81.827 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1110.353204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.353204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.153204 (E_RNA) where: Base-Base interactions energy: -666.244 where: short stacking energy: -275.228 Base-Backbone interact. energy: -0.766 local terms energy: -274.143047 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -82.197 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1044.895986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.895986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.895986 (E_RNA) where: Base-Base interactions energy: -585.203 where: short stacking energy: -240.532 Base-Backbone interact. energy: -1.036 local terms energy: -287.657088 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -49.184 tors. eta vs tors. theta energy: -72.561 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -977.127483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.127483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.727483 (E_RNA) where: Base-Base interactions energy: -566.339 where: short stacking energy: -233.730 Base-Backbone interact. energy: -0.300 local terms energy: -243.088766 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -973.571969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.571969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.771969 (E_RNA) where: Base-Base interactions energy: -554.960 where: short stacking energy: -233.469 Base-Backbone interact. energy: -0.028 local terms energy: -254.783931 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -63.905 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -955.353040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.353040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.953040 (E_RNA) where: Base-Base interactions energy: -544.090 where: short stacking energy: -223.796 Base-Backbone interact. energy: -0.887 local terms energy: -242.976149 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -953.503985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.503985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.503985 (E_RNA) where: Base-Base interactions energy: -547.711 where: short stacking energy: -226.473 Base-Backbone interact. energy: 0.033 local terms energy: -234.825947 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -57.284 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -868.279124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.279124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.879124 (E_RNA) where: Base-Base interactions energy: -484.972 where: short stacking energy: -193.735 Base-Backbone interact. energy: -2.019 local terms energy: -222.888280 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -854.606196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.606196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.406196 (E_RNA) where: Base-Base interactions energy: -482.685 where: short stacking energy: -195.938 Base-Backbone interact. energy: -0.474 local terms energy: -202.247613 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1171.597933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.597933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.597933 (E_RNA) where: Base-Base interactions energy: -701.210 where: short stacking energy: -289.259 Base-Backbone interact. energy: 1.936 local terms energy: -301.324397 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -64.342 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -81.951 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1152.858820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.858820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.058820 (E_RNA) where: Base-Base interactions energy: -678.631 where: short stacking energy: -279.825 Base-Backbone interact. energy: -1.726 local terms energy: -299.702330 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -65.768 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -80.139 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1088.192422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.192422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.392422 (E_RNA) where: Base-Base interactions energy: -639.332 where: short stacking energy: -252.773 Base-Backbone interact. energy: -0.541 local terms energy: -275.519664 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1045.694363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.694363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.494363 (E_RNA) where: Base-Base interactions energy: -617.100 where: short stacking energy: -246.378 Base-Backbone interact. energy: -1.386 local terms energy: -258.008503 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -63.294 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -976.791804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.791804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.791804 (E_RNA) where: Base-Base interactions energy: -548.953 where: short stacking energy: -233.484 Base-Backbone interact. energy: -1.120 local terms energy: -255.718975 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -63.527 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -988.117218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.117218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.317218 (E_RNA) where: Base-Base interactions energy: -586.092 where: short stacking energy: -234.450 Base-Backbone interact. energy: -1.452 local terms energy: -236.772711 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -939.258755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.258755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.258755 (E_RNA) where: Base-Base interactions energy: -522.470 where: short stacking energy: -222.048 Base-Backbone interact. energy: 0.533 local terms energy: -246.322328 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -960.804674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.804674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.004674 (E_RNA) where: Base-Base interactions energy: -563.119 where: short stacking energy: -229.984 Base-Backbone interact. energy: -1.167 local terms energy: -232.718413 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -878.078537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.078537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.478537 (E_RNA) where: Base-Base interactions energy: -506.351 where: short stacking energy: -201.932 Base-Backbone interact. energy: 2.177 local terms energy: -208.304031 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -858.591512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.591512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.591512 (E_RNA) where: Base-Base interactions energy: -481.926 where: short stacking energy: -182.488 Base-Backbone interact. energy: -1.627 local terms energy: -213.038321 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1166.924842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.924842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.924842 (E_RNA) where: Base-Base interactions energy: -699.915 where: short stacking energy: -298.928 Base-Backbone interact. energy: 0.021 local terms energy: -296.030701 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -90.577 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1144.448209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.448209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.648209 (E_RNA) where: Base-Base interactions energy: -695.559 where: short stacking energy: -286.079 Base-Backbone interact. energy: -3.072 local terms energy: -273.017291 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -82.918 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1075.626455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.626455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.626455 (E_RNA) where: Base-Base interactions energy: -631.862 where: short stacking energy: -271.473 Base-Backbone interact. energy: -0.248 local terms energy: -272.516051 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1059.330989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.330989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.530989 (E_RNA) where: Base-Base interactions energy: -613.977 where: short stacking energy: -240.270 Base-Backbone interact. energy: -0.991 local terms energy: -271.562941 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -67.954 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -983.988348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.988348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.788348 (E_RNA) where: Base-Base interactions energy: -553.895 where: short stacking energy: -235.452 Base-Backbone interact. energy: -0.033 local terms energy: -260.859812 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -996.358953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.358953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.358953 (E_RNA) where: Base-Base interactions energy: -574.929 where: short stacking energy: -228.854 Base-Backbone interact. energy: -1.023 local terms energy: -249.407522 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -948.817926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.817926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.017926 (E_RNA) where: Base-Base interactions energy: -557.907 where: short stacking energy: -218.475 Base-Backbone interact. energy: -0.667 local terms energy: -235.443867 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -926.581318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.581318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.381318 (E_RNA) where: Base-Base interactions energy: -514.685 where: short stacking energy: -229.684 Base-Backbone interact. energy: -0.869 local terms energy: -241.826794 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -55.250 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -880.902524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.902524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.902524 (E_RNA) where: Base-Base interactions energy: -488.572 where: short stacking energy: -204.076 Base-Backbone interact. energy: -1.409 local terms energy: -228.921189 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -845.993888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.993888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.193888 (E_RNA) where: Base-Base interactions energy: -483.570 where: short stacking energy: -186.246 Base-Backbone interact. energy: -0.695 local terms energy: -197.928343 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1173.067556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.067556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.067556 (E_RNA) where: Base-Base interactions energy: -684.002 where: short stacking energy: -286.610 Base-Backbone interact. energy: -0.951 local terms energy: -317.113920 where: bonds (distance) C4'-P energy: -61.819 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -65.008 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -86.484 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1136.237965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.237965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.837965 (E_RNA) where: Base-Base interactions energy: -669.799 where: short stacking energy: -279.572 Base-Backbone interact. energy: -0.978 local terms energy: -298.061000 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -64.164 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -73.856 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1083.979380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.979380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.379380 (E_RNA) where: Base-Base interactions energy: -633.853 where: short stacking energy: -268.942 Base-Backbone interact. energy: -1.059 local terms energy: -283.467355 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -75.788 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1054.602059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.602059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.602059 (E_RNA) where: Base-Base interactions energy: -626.117 where: short stacking energy: -251.455 Base-Backbone interact. energy: 0.483 local terms energy: -257.967928 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -73.314 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -997.780821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.780821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.980821 (E_RNA) where: Base-Base interactions energy: -569.084 where: short stacking energy: -238.346 Base-Backbone interact. energy: -1.051 local terms energy: -254.845261 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -66.182 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -965.839852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.839852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.439852 (E_RNA) where: Base-Base interactions energy: -566.161 where: short stacking energy: -225.979 Base-Backbone interact. energy: 4.084 local terms energy: -236.363426 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -61.202 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -975.074252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.074252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.674252 (E_RNA) where: Base-Base interactions energy: -558.416 where: short stacking energy: -235.680 Base-Backbone interact. energy: -1.238 local terms energy: -248.020247 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -904.297543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.297543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.297543 (E_RNA) where: Base-Base interactions energy: -513.860 where: short stacking energy: -199.280 Base-Backbone interact. energy: -3.229 local terms energy: -216.208455 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -880.049621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.049621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.249621 (E_RNA) where: Base-Base interactions energy: -494.114 where: short stacking energy: -204.414 Base-Backbone interact. energy: -1.696 local terms energy: -220.439506 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -849.253091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.253091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.653091 (E_RNA) where: Base-Base interactions energy: -475.485 where: short stacking energy: -182.424 Base-Backbone interact. energy: 0.348 local terms energy: -208.515893 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1176.472564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.472564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.672564 (E_RNA) where: Base-Base interactions energy: -696.101 where: short stacking energy: -289.015 Base-Backbone interact. energy: -1.189 local terms energy: -306.382127 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -66.275 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -78.503 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1138.537801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.537801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.737801 (E_RNA) where: Base-Base interactions energy: -677.376 where: short stacking energy: -283.738 Base-Backbone interact. energy: 0.623 local terms energy: -288.984697 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -75.862 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1057.389228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.389228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.789228 (E_RNA) where: Base-Base interactions energy: -628.632 where: short stacking energy: -268.342 Base-Backbone interact. energy: -0.451 local terms energy: -262.705810 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -63.193 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -66.576 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1078.706918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.706918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.706918 (E_RNA) where: Base-Base interactions energy: -629.656 where: short stacking energy: -260.573 Base-Backbone interact. energy: -1.132 local terms energy: -276.919276 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -75.369 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -997.738683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.738683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.538683 (E_RNA) where: Base-Base interactions energy: -595.096 where: short stacking energy: -245.832 Base-Backbone interact. energy: -1.594 local terms energy: -231.847910 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -980.123718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.123718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.123718 (E_RNA) where: Base-Base interactions energy: -558.977 where: short stacking energy: -241.164 Base-Backbone interact. energy: -2.270 local terms energy: -247.876636 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -74.387 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1017.479586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.479586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.279586 (E_RNA) where: Base-Base interactions energy: -595.931 where: short stacking energy: -239.182 Base-Backbone interact. energy: 3.660 local terms energy: -256.009015 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -72.219 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -921.654845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.654845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.454845 (E_RNA) where: Base-Base interactions energy: -530.527 where: short stacking energy: -214.700 Base-Backbone interact. energy: -1.700 local terms energy: -220.227470 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -877.364412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.364412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.164412 (E_RNA) where: Base-Base interactions energy: -485.054 where: short stacking energy: -196.140 Base-Backbone interact. energy: -0.122 local terms energy: -222.989369 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -837.154025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.154025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.154025 (E_RNA) where: Base-Base interactions energy: -481.167 where: short stacking energy: -185.075 Base-Backbone interact. energy: -1.059 local terms energy: -192.927186 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1167.697405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.697405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.897405 (E_RNA) where: Base-Base interactions energy: -698.212 where: short stacking energy: -292.760 Base-Backbone interact. energy: -0.629 local terms energy: -296.056379 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -83.064 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1146.141284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.141284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.341284 (E_RNA) where: Base-Base interactions energy: -680.420 where: short stacking energy: -262.001 Base-Backbone interact. energy: -1.534 local terms energy: -291.387507 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1054.378939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.378939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.778939 (E_RNA) where: Base-Base interactions energy: -621.920 where: short stacking energy: -260.567 Base-Backbone interact. energy: 0.174 local terms energy: -267.032702 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -75.027 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1069.792247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.792247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.992247 (E_RNA) where: Base-Base interactions energy: -628.347 where: short stacking energy: -266.956 Base-Backbone interact. energy: -0.764 local terms energy: -267.880541 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -76.669 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1001.586119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.586119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.586119 (E_RNA) where: Base-Base interactions energy: -583.437 where: short stacking energy: -239.102 Base-Backbone interact. energy: -0.400 local terms energy: -246.748626 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1038.613826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.613826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.213826 (E_RNA) where: Base-Base interactions energy: -610.035 where: short stacking energy: -264.723 Base-Backbone interact. energy: -0.554 local terms energy: -260.624853 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -79.089 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -988.385341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.385341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.985341 (E_RNA) where: Base-Base interactions energy: -558.271 where: short stacking energy: -233.477 Base-Backbone interact. energy: -2.178 local terms energy: -260.536667 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -915.196946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.196946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.996946 (E_RNA) where: Base-Base interactions energy: -507.079 where: short stacking energy: -214.976 Base-Backbone interact. energy: -0.241 local terms energy: -238.677562 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -879.998025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.998025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.198025 (E_RNA) where: Base-Base interactions energy: -489.272 where: short stacking energy: -190.260 Base-Backbone interact. energy: -1.481 local terms energy: -216.445253 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -857.461461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.461461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.061461 (E_RNA) where: Base-Base interactions energy: -493.948 where: short stacking energy: -181.114 Base-Backbone interact. energy: 1.831 local terms energy: -197.944592 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1190.946774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.946774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.146774 (E_RNA) where: Base-Base interactions energy: -731.309 where: short stacking energy: -291.150 Base-Backbone interact. energy: -2.519 local terms energy: -284.318835 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -80.807 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1141.005595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.005595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.205595 (E_RNA) where: Base-Base interactions energy: -680.671 where: short stacking energy: -279.498 Base-Backbone interact. energy: 1.286 local terms energy: -288.820323 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -75.471 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1130.316768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.316768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.316768 (E_RNA) where: Base-Base interactions energy: -656.375 where: short stacking energy: -284.154 Base-Backbone interact. energy: -2.409 local terms energy: -300.533090 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -76.592 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1057.822490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.822490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.022490 (E_RNA) where: Base-Base interactions energy: -602.716 where: short stacking energy: -257.216 Base-Backbone interact. energy: -0.442 local terms energy: -290.864331 where: bonds (distance) C4'-P energy: -60.234 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -79.025 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1045.403384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.403384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.403384 (E_RNA) where: Base-Base interactions energy: -596.144 where: short stacking energy: -244.657 Base-Backbone interact. energy: -1.061 local terms energy: -277.198673 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -75.439 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -997.126159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.126159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.926159 (E_RNA) where: Base-Base interactions energy: -568.382 where: short stacking energy: -227.870 Base-Backbone interact. energy: -0.520 local terms energy: -259.024105 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -961.496341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.496341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.496341 (E_RNA) where: Base-Base interactions energy: -537.503 where: short stacking energy: -236.152 Base-Backbone interact. energy: 1.899 local terms energy: -254.893036 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -59.187 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -933.537158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.537158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.537158 (E_RNA) where: Base-Base interactions energy: -539.671 where: short stacking energy: -223.509 Base-Backbone interact. energy: -1.133 local terms energy: -230.732798 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -875.799549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.799549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.599549 (E_RNA) where: Base-Base interactions energy: -490.201 where: short stacking energy: -185.668 Base-Backbone interact. energy: 3.819 local terms energy: -220.218160 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -830.156360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.156360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.356360 (E_RNA) where: Base-Base interactions energy: -455.453 where: short stacking energy: -180.273 Base-Backbone interact. energy: 5.068 local terms energy: -215.971985 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1177.903533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.903533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.903533 (E_RNA) where: Base-Base interactions energy: -698.677 where: short stacking energy: -290.317 Base-Backbone interact. energy: -2.339 local terms energy: -305.887036 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -67.074 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -86.290 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1117.886024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.886024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.886024 (E_RNA) where: Base-Base interactions energy: -646.749 where: short stacking energy: -262.244 Base-Backbone interact. energy: -2.577 local terms energy: -297.560445 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -85.456 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1128.934469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.934469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.934469 (E_RNA) where: Base-Base interactions energy: -668.103 where: short stacking energy: -280.908 Base-Backbone interact. energy: -1.647 local terms energy: -288.184195 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -59.233 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -73.892 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1058.889491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.889491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.089491 (E_RNA) where: Base-Base interactions energy: -619.250 where: short stacking energy: -249.179 Base-Backbone interact. energy: -1.061 local terms energy: -265.778271 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1028.646483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.646483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.446483 (E_RNA) where: Base-Base interactions energy: -599.649 where: short stacking energy: -248.853 Base-Backbone interact. energy: -2.103 local terms energy: -266.694475 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -73.112 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -977.730034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.730034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.930034 (E_RNA) where: Base-Base interactions energy: -554.255 where: short stacking energy: -230.246 Base-Backbone interact. energy: -1.520 local terms energy: -249.154822 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -991.843046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.843046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.043046 (E_RNA) where: Base-Base interactions energy: -573.385 where: short stacking energy: -225.499 Base-Backbone interact. energy: 1.918 local terms energy: -256.575735 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -70.258 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -919.786932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.786932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.186932 (E_RNA) where: Base-Base interactions energy: -523.938 where: short stacking energy: -215.458 Base-Backbone interact. energy: -1.216 local terms energy: -229.032741 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -911.978349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.978349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.978349 (E_RNA) where: Base-Base interactions energy: -538.243 where: short stacking energy: -212.031 Base-Backbone interact. energy: -0.985 local terms energy: -201.750743 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -835.446069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.446069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.246069 (E_RNA) where: Base-Base interactions energy: -475.859 where: short stacking energy: -192.451 Base-Backbone interact. energy: 3.829 local terms energy: -203.215550 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1186.817998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.817998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.017998 (E_RNA) where: Base-Base interactions energy: -719.051 where: short stacking energy: -291.008 Base-Backbone interact. energy: -1.668 local terms energy: -293.299821 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -67.035 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -78.534 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1120.525869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.525869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.725869 (E_RNA) where: Base-Base interactions energy: -649.575 where: short stacking energy: -269.370 Base-Backbone interact. energy: -0.884 local terms energy: -297.267338 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -83.629 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1103.350826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.350826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.550826 (E_RNA) where: Base-Base interactions energy: -652.866 where: short stacking energy: -281.787 Base-Backbone interact. energy: -0.322 local terms energy: -277.362254 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -79.798 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1034.354825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.354825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.754825 (E_RNA) where: Base-Base interactions energy: -611.417 where: short stacking energy: -257.228 Base-Backbone interact. energy: 0.673 local terms energy: -258.011172 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -64.822 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1053.095326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.095326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.695326 (E_RNA) where: Base-Base interactions energy: -623.653 where: short stacking energy: -264.872 Base-Backbone interact. energy: 0.622 local terms energy: -262.663675 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -961.264853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.264853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.864853 (E_RNA) where: Base-Base interactions energy: -549.796 where: short stacking energy: -228.287 Base-Backbone interact. energy: -0.943 local terms energy: -243.125229 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -64.436 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -978.893374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.893374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.893374 (E_RNA) where: Base-Base interactions energy: -555.315 where: short stacking energy: -235.191 Base-Backbone interact. energy: 1.698 local terms energy: -254.276337 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -926.134629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.134629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.734629 (E_RNA) where: Base-Base interactions energy: -517.929 where: short stacking energy: -205.867 Base-Backbone interact. energy: -0.359 local terms energy: -249.446294 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -885.193350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.193350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.193350 (E_RNA) where: Base-Base interactions energy: -492.035 where: short stacking energy: -207.633 Base-Backbone interact. energy: 0.425 local terms energy: -222.583395 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -818.292805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.292805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.892805 (E_RNA) where: Base-Base interactions energy: -473.742 where: short stacking energy: -179.352 Base-Backbone interact. energy: -0.244 local terms energy: -185.906751 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1174.418703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.418703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.618703 (E_RNA) where: Base-Base interactions energy: -712.007 where: short stacking energy: -285.986 Base-Backbone interact. energy: -1.390 local terms energy: -288.222017 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -61.611 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -77.935 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1133.353186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.353186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.353186 (E_RNA) where: Base-Base interactions energy: -653.620 where: short stacking energy: -263.510 Base-Backbone interact. energy: 1.422 local terms energy: -310.154724 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -64.229 flat angles P-C4'-P energy: -41.748 tors. eta vs tors. theta energy: -82.361 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1104.588918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.588918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.788918 (E_RNA) where: Base-Base interactions energy: -633.911 where: short stacking energy: -263.314 Base-Backbone interact. energy: -1.800 local terms energy: -296.077782 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -75.069 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1036.907843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.907843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.907843 (E_RNA) where: Base-Base interactions energy: -608.103 where: short stacking energy: -246.479 Base-Backbone interact. energy: -0.465 local terms energy: -257.340243 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -62.748 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1031.543748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.543748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.743748 (E_RNA) where: Base-Base interactions energy: -599.376 where: short stacking energy: -241.673 Base-Backbone interact. energy: -0.970 local terms energy: -267.396790 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -69.137 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -983.385000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.385000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.585000 (E_RNA) where: Base-Base interactions energy: -557.703 where: short stacking energy: -235.808 Base-Backbone interact. energy: -0.259 local terms energy: -252.622658 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -981.937802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.937802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.537802 (E_RNA) where: Base-Base interactions energy: -560.024 where: short stacking energy: -226.688 Base-Backbone interact. energy: -1.290 local terms energy: -253.223697 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -916.907775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.907775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.107775 (E_RNA) where: Base-Base interactions energy: -528.597 where: short stacking energy: -207.595 Base-Backbone interact. energy: -1.756 local terms energy: -222.755115 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -862.721315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.721315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.921315 (E_RNA) where: Base-Base interactions energy: -474.276 where: short stacking energy: -200.116 Base-Backbone interact. energy: 0.175 local terms energy: -224.820619 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -840.897778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.897778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.497778 (E_RNA) where: Base-Base interactions energy: -478.002 where: short stacking energy: -187.555 Base-Backbone interact. energy: -3.557 local terms energy: -200.938718 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1184.025805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.025805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.825805 (E_RNA) where: Base-Base interactions energy: -716.945 where: short stacking energy: -298.056 Base-Backbone interact. energy: -1.849 local terms energy: -296.031192 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -81.668 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1133.769888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.769888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.769888 (E_RNA) where: Base-Base interactions energy: -672.472 where: short stacking energy: -288.308 Base-Backbone interact. energy: -1.312 local terms energy: -288.986208 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -82.228 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1091.975023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.975023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.775023 (E_RNA) where: Base-Base interactions energy: -650.573 where: short stacking energy: -256.901 Base-Backbone interact. energy: -1.087 local terms energy: -271.115248 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -74.945 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1046.453009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.453009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.653009 (E_RNA) where: Base-Base interactions energy: -592.488 where: short stacking energy: -263.565 Base-Backbone interact. energy: -2.422 local terms energy: -278.743483 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -79.402 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -967.083137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.083137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.883137 (E_RNA) where: Base-Base interactions energy: -538.677 where: short stacking energy: -223.774 Base-Backbone interact. energy: -0.615 local terms energy: -258.591265 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -62.974 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1012.939945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.939945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.939945 (E_RNA) where: Base-Base interactions energy: -587.078 where: short stacking energy: -230.173 Base-Backbone interact. energy: -2.564 local terms energy: -261.298224 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -69.174 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -963.566722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.566722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.566722 (E_RNA) where: Base-Base interactions energy: -554.615 where: short stacking energy: -221.659 Base-Backbone interact. energy: -1.926 local terms energy: -245.024818 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -924.070205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.070205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.870205 (E_RNA) where: Base-Base interactions energy: -529.427 where: short stacking energy: -198.594 Base-Backbone interact. energy: -0.194 local terms energy: -234.249195 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -880.144308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.144308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.144308 (E_RNA) where: Base-Base interactions energy: -512.293 where: short stacking energy: -189.866 Base-Backbone interact. energy: 4.547 local terms energy: -210.398853 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -867.760832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.760832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.760832 (E_RNA) where: Base-Base interactions energy: -485.074 where: short stacking energy: -199.125 Base-Backbone interact. energy: 0.355 local terms energy: -212.041815 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1195.709413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.709413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.509413 (E_RNA) where: Base-Base interactions energy: -733.803 where: short stacking energy: -301.237 Base-Backbone interact. energy: -1.190 local terms energy: -291.516302 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -82.997 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1117.859674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.859674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.659674 (E_RNA) where: Base-Base interactions energy: -655.418 where: short stacking energy: -284.709 Base-Backbone interact. energy: -1.264 local terms energy: -291.977418 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -79.594 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1117.626001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.626001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.626001 (E_RNA) where: Base-Base interactions energy: -664.390 where: short stacking energy: -265.869 Base-Backbone interact. energy: 3.853 local terms energy: -286.088898 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -75.914 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1016.143747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.143747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.143747 (E_RNA) where: Base-Base interactions energy: -579.494 where: short stacking energy: -255.856 Base-Backbone interact. energy: -0.454 local terms energy: -265.196023 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -76.696 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -985.881355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.881355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.481355 (E_RNA) where: Base-Base interactions energy: -550.282 where: short stacking energy: -241.667 Base-Backbone interact. energy: -0.565 local terms energy: -267.634645 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -980.630463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.630463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.830463 (E_RNA) where: Base-Base interactions energy: -588.081 where: short stacking energy: -218.210 Base-Backbone interact. energy: -2.790 local terms energy: -225.960030 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -999.432934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.432934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.632934 (E_RNA) where: Base-Base interactions energy: -572.943 where: short stacking energy: -239.247 Base-Backbone interact. energy: -1.160 local terms energy: -261.529831 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -72.305 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -970.272797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.272797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.872797 (E_RNA) where: Base-Base interactions energy: -561.155 where: short stacking energy: -214.264 Base-Backbone interact. energy: -0.840 local terms energy: -240.877603 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -874.266769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.266769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.266769 (E_RNA) where: Base-Base interactions energy: -495.938 where: short stacking energy: -194.919 Base-Backbone interact. energy: 2.108 local terms energy: -218.436681 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -871.406537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.406537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.806537 (E_RNA) where: Base-Base interactions energy: -474.530 where: short stacking energy: -196.455 Base-Backbone interact. energy: -1.968 local terms energy: -229.308862 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1156.141934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.141934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.141934 (E_RNA) where: Base-Base interactions energy: -674.782 where: short stacking energy: -295.961 Base-Backbone interact. energy: -0.814 local terms energy: -309.546439 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -91.269 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1163.762879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.762879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.762879 (E_RNA) where: Base-Base interactions energy: -707.421 where: short stacking energy: -284.586 Base-Backbone interact. energy: -3.162 local terms energy: -282.180110 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -78.726 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1125.971164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.971164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.971164 (E_RNA) where: Base-Base interactions energy: -667.664 where: short stacking energy: -271.257 Base-Backbone interact. energy: -1.403 local terms energy: -285.904318 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -66.335 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -82.088 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1028.925906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.925906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.325906 (E_RNA) where: Base-Base interactions energy: -598.337 where: short stacking energy: -241.815 Base-Backbone interact. energy: -1.686 local terms energy: -263.302971 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -67.910 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1020.074880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.074880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.074880 (E_RNA) where: Base-Base interactions energy: -602.104 where: short stacking energy: -246.484 Base-Backbone interact. energy: 0.041 local terms energy: -247.012547 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -999.566511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.566511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.766511 (E_RNA) where: Base-Base interactions energy: -570.151 where: short stacking energy: -242.857 Base-Backbone interact. energy: 0.158 local terms energy: -265.773067 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -976.473907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.473907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.873907 (E_RNA) where: Base-Base interactions energy: -562.171 where: short stacking energy: -243.976 Base-Backbone interact. energy: -0.185 local terms energy: -248.518445 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -936.647536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.647536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.647536 (E_RNA) where: Base-Base interactions energy: -544.176 where: short stacking energy: -216.271 Base-Backbone interact. energy: -1.846 local terms energy: -228.626154 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -62.836 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -894.727696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.727696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.727696 (E_RNA) where: Base-Base interactions energy: -507.160 where: short stacking energy: -185.037 Base-Backbone interact. energy: -2.253 local terms energy: -214.314187 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -869.930670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.930670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.930670 (E_RNA) where: Base-Base interactions energy: -500.247 where: short stacking energy: -204.589 Base-Backbone interact. energy: -0.946 local terms energy: -206.737328 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1154.360260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.360260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.560260 (E_RNA) where: Base-Base interactions energy: -680.958 where: short stacking energy: -279.620 Base-Backbone interact. energy: -1.468 local terms energy: -299.133961 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -83.942 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1156.753496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.753496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.953496 (E_RNA) where: Base-Base interactions energy: -685.105 where: short stacking energy: -282.955 Base-Backbone interact. energy: -1.684 local terms energy: -297.163997 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -84.391 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1128.267079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.267079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.267079 (E_RNA) where: Base-Base interactions energy: -669.336 where: short stacking energy: -283.166 Base-Backbone interact. energy: -1.775 local terms energy: -286.155301 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -87.362 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1041.382657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.382657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.182657 (E_RNA) where: Base-Base interactions energy: -602.039 where: short stacking energy: -237.719 Base-Backbone interact. energy: -1.518 local terms energy: -268.626361 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1008.634267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.634267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.234267 (E_RNA) where: Base-Base interactions energy: -574.675 where: short stacking energy: -246.928 Base-Backbone interact. energy: -1.762 local terms energy: -264.797717 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -984.712449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.712449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.512449 (E_RNA) where: Base-Base interactions energy: -565.674 where: short stacking energy: -240.307 Base-Backbone interact. energy: 0.214 local terms energy: -268.052592 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -68.068 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -979.264053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.264053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.464053 (E_RNA) where: Base-Base interactions energy: -563.251 where: short stacking energy: -244.050 Base-Backbone interact. energy: -0.626 local terms energy: -242.587318 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -69.913 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -953.287432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.287432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.687432 (E_RNA) where: Base-Base interactions energy: -529.457 where: short stacking energy: -233.895 Base-Backbone interact. energy: -0.117 local terms energy: -258.113254 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -908.314081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.314081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.514081 (E_RNA) where: Base-Base interactions energy: -496.237 where: short stacking energy: -221.093 Base-Backbone interact. energy: -1.422 local terms energy: -237.854452 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -850.938995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.938995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.138995 (E_RNA) where: Base-Base interactions energy: -470.896 where: short stacking energy: -187.754 Base-Backbone interact. energy: 2.001 local terms energy: -218.244220 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1142.695981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.695981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.295981 (E_RNA) where: Base-Base interactions energy: -664.073 where: short stacking energy: -281.358 Base-Backbone interact. energy: -1.091 local terms energy: -310.131875 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -69.308 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -80.825 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1162.932991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.932991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.932991 (E_RNA) where: Base-Base interactions energy: -687.591 where: short stacking energy: -288.606 Base-Backbone interact. energy: -1.398 local terms energy: -302.944823 where: bonds (distance) C4'-P energy: -60.536 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -62.711 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -85.224 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1151.194637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.194637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.394637 (E_RNA) where: Base-Base interactions energy: -686.733 where: short stacking energy: -275.294 Base-Backbone interact. energy: -1.815 local terms energy: -289.847124 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -45.760 tors. eta vs tors. theta energy: -83.080 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1051.810440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.810440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.810440 (E_RNA) where: Base-Base interactions energy: -619.224 where: short stacking energy: -249.214 Base-Backbone interact. energy: -1.224 local terms energy: -260.363054 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -70.533 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -996.421852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.421852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.021852 (E_RNA) where: Base-Base interactions energy: -583.780 where: short stacking energy: -240.871 Base-Backbone interact. energy: -1.135 local terms energy: -244.106971 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -68.101 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1001.885282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.885282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.485282 (E_RNA) where: Base-Base interactions energy: -577.248 where: short stacking energy: -261.090 Base-Backbone interact. energy: 0.459 local terms energy: -257.696300 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -70.633 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -942.431392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.431392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.431392 (E_RNA) where: Base-Base interactions energy: -553.445 where: short stacking energy: -219.752 Base-Backbone interact. energy: -0.870 local terms energy: -226.116864 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -62.549 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -919.384345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.384345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.584345 (E_RNA) where: Base-Base interactions energy: -523.733 where: short stacking energy: -209.104 Base-Backbone interact. energy: -1.309 local terms energy: -221.542709 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -861.750845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.750845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.950845 (E_RNA) where: Base-Base interactions energy: -472.650 where: short stacking energy: -196.283 Base-Backbone interact. energy: -0.917 local terms energy: -224.383769 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -53.369 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -872.684536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.684536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.684536 (E_RNA) where: Base-Base interactions energy: -498.147 where: short stacking energy: -203.071 Base-Backbone interact. energy: -3.153 local terms energy: -209.384641 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1146.681622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.681622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.081622 (E_RNA) where: Base-Base interactions energy: -669.757 where: short stacking energy: -296.824 Base-Backbone interact. energy: -1.627 local terms energy: -309.697608 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -46.139 tors. eta vs tors. theta energy: -87.677 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1150.340656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.340656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.540656 (E_RNA) where: Base-Base interactions energy: -677.065 where: short stacking energy: -282.957 Base-Backbone interact. energy: -2.318 local terms energy: -298.157978 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -84.242 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1110.967071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.967071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.967071 (E_RNA) where: Base-Base interactions energy: -658.236 where: short stacking energy: -277.667 Base-Backbone interact. energy: 2.324 local terms energy: -284.055641 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -75.266 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1033.864674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.864674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.864674 (E_RNA) where: Base-Base interactions energy: -590.509 where: short stacking energy: -234.784 Base-Backbone interact. energy: -0.118 local terms energy: -272.237472 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1003.417978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.417978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.617978 (E_RNA) where: Base-Base interactions energy: -589.931 where: short stacking energy: -234.829 Base-Backbone interact. energy: -0.756 local terms energy: -248.931258 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -57.214 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -999.154412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.154412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.354412 (E_RNA) where: Base-Base interactions energy: -588.164 where: short stacking energy: -238.508 Base-Backbone interact. energy: -0.159 local terms energy: -247.031494 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -956.933137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.933137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.533137 (E_RNA) where: Base-Base interactions energy: -552.613 where: short stacking energy: -228.835 Base-Backbone interact. energy: 1.016 local terms energy: -246.936134 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -67.767 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -943.283264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.283264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.083264 (E_RNA) where: Base-Base interactions energy: -545.183 where: short stacking energy: -214.494 Base-Backbone interact. energy: -0.675 local terms energy: -228.225324 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -858.558785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.558785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.358785 (E_RNA) where: Base-Base interactions energy: -479.884 where: short stacking energy: -199.696 Base-Backbone interact. energy: -1.834 local terms energy: -216.640732 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -883.505961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.505961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.105961 (E_RNA) where: Base-Base interactions energy: -494.064 where: short stacking energy: -197.409 Base-Backbone interact. energy: -1.563 local terms energy: -220.478641 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1176.441273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.441273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.641273 (E_RNA) where: Base-Base interactions energy: -698.046 where: short stacking energy: -294.697 Base-Backbone interact. energy: -2.308 local terms energy: -303.288087 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -83.526 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1105.132935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.132935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.932935 (E_RNA) where: Base-Base interactions energy: -651.330 where: short stacking energy: -263.687 Base-Backbone interact. energy: -1.458 local terms energy: -283.144870 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -80.233 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1077.485592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.485592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.685592 (E_RNA) where: Base-Base interactions energy: -644.709 where: short stacking energy: -260.323 Base-Backbone interact. energy: -0.126 local terms energy: -259.849916 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -79.989 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1088.956023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.956023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.756023 (E_RNA) where: Base-Base interactions energy: -663.242 where: short stacking energy: -269.476 Base-Backbone interact. energy: -0.950 local terms energy: -255.564491 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -75.862 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1007.129207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.129207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.529207 (E_RNA) where: Base-Base interactions energy: -615.106 where: short stacking energy: -246.256 Base-Backbone interact. energy: 1.698 local terms energy: -228.122009 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -993.326710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.326710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.526710 (E_RNA) where: Base-Base interactions energy: -587.101 where: short stacking energy: -238.918 Base-Backbone interact. energy: -1.137 local terms energy: -241.289403 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -981.414275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.414275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.814275 (E_RNA) where: Base-Base interactions energy: -560.535 where: short stacking energy: -231.129 Base-Backbone interact. energy: -1.248 local terms energy: -254.030873 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -933.201445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.201445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.201445 (E_RNA) where: Base-Base interactions energy: -542.606 where: short stacking energy: -213.781 Base-Backbone interact. energy: -0.708 local terms energy: -218.887685 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -885.342439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.342439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.342439 (E_RNA) where: Base-Base interactions energy: -499.874 where: short stacking energy: -199.041 Base-Backbone interact. energy: -0.169 local terms energy: -214.299527 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -866.785259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.785259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.585259 (E_RNA) where: Base-Base interactions energy: -479.525 where: short stacking energy: -192.696 Base-Backbone interact. energy: -0.259 local terms energy: -217.800367 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1170.789995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.789995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.789995 (E_RNA) where: Base-Base interactions energy: -708.178 where: short stacking energy: -292.389 Base-Backbone interact. energy: -2.877 local terms energy: -288.735211 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -50.620 tors. eta vs tors. theta energy: -83.494 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1100.727050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.727050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.727050 (E_RNA) where: Base-Base interactions energy: -646.276 where: short stacking energy: -270.553 Base-Backbone interact. energy: 6.832 local terms energy: -299.283042 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -48.527 tors. eta vs tors. theta energy: -76.036 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1085.183013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.183013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.183013 (E_RNA) where: Base-Base interactions energy: -637.396 where: short stacking energy: -256.998 Base-Backbone interact. energy: -0.130 local terms energy: -276.657279 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -81.577 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1070.472652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.472652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.472652 (E_RNA) where: Base-Base interactions energy: -644.466 where: short stacking energy: -252.033 Base-Backbone interact. energy: -0.620 local terms energy: -254.386779 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1017.653197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.653197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.653197 (E_RNA) where: Base-Base interactions energy: -588.385 where: short stacking energy: -240.393 Base-Backbone interact. energy: -0.914 local terms energy: -266.353757 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -66.422 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -997.277733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.277733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.277733 (E_RNA) where: Base-Base interactions energy: -588.463 where: short stacking energy: -233.462 Base-Backbone interact. energy: -1.027 local terms energy: -245.788040 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -979.282180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.282180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.482180 (E_RNA) where: Base-Base interactions energy: -578.483 where: short stacking energy: -225.433 Base-Backbone interact. energy: -0.555 local terms energy: -236.443842 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -907.200483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.200483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.800483 (E_RNA) where: Base-Base interactions energy: -530.047 where: short stacking energy: -215.676 Base-Backbone interact. energy: 0.783 local terms energy: -210.536395 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -893.401328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.401328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.001328 (E_RNA) where: Base-Base interactions energy: -520.969 where: short stacking energy: -200.622 Base-Backbone interact. energy: 4.637 local terms energy: -209.669407 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -841.548281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.548281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.148281 (E_RNA) where: Base-Base interactions energy: -456.230 where: short stacking energy: -186.480 Base-Backbone interact. energy: -0.785 local terms energy: -226.133468 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1164.874676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.874676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.074676 (E_RNA) where: Base-Base interactions energy: -701.208 where: short stacking energy: -293.160 Base-Backbone interact. energy: -0.717 local terms energy: -290.149809 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -81.442 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1141.694171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.694171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.094171 (E_RNA) where: Base-Base interactions energy: -672.079 where: short stacking energy: -292.397 Base-Backbone interact. energy: -2.015 local terms energy: -301.999929 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -46.687 tors. eta vs tors. theta energy: -86.223 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1102.095201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.095201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.895201 (E_RNA) where: Base-Base interactions energy: -649.342 where: short stacking energy: -261.775 Base-Backbone interact. energy: -1.109 local terms energy: -282.444394 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -72.246 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1085.062998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.062998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.262998 (E_RNA) where: Base-Base interactions energy: -626.357 where: short stacking energy: -266.481 Base-Backbone interact. energy: -1.038 local terms energy: -284.867752 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -64.416 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -83.955 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1022.770935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.770935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.570935 (E_RNA) where: Base-Base interactions energy: -580.821 where: short stacking energy: -221.915 Base-Backbone interact. energy: -0.337 local terms energy: -272.413770 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -63.731 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -990.107409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.107409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.907409 (E_RNA) where: Base-Base interactions energy: -586.350 where: short stacking energy: -235.980 Base-Backbone interact. energy: -0.405 local terms energy: -243.152153 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -59.440 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -941.792440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.792440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.792440 (E_RNA) where: Base-Base interactions energy: -534.180 where: short stacking energy: -201.528 Base-Backbone interact. energy: 0.590 local terms energy: -237.201902 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -934.264124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.264124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.664124 (E_RNA) where: Base-Base interactions energy: -524.688 where: short stacking energy: -226.948 Base-Backbone interact. energy: -1.178 local terms energy: -242.797797 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -860.903869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.903869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.903869 (E_RNA) where: Base-Base interactions energy: -507.272 where: short stacking energy: -216.436 Base-Backbone interact. energy: 5.920 local terms energy: -197.551160 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -857.981312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.981312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.781312 (E_RNA) where: Base-Base interactions energy: -483.954 where: short stacking energy: -193.471 Base-Backbone interact. energy: 4.429 local terms energy: -218.256723 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1188.241172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.241172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.241172 (E_RNA) where: Base-Base interactions energy: -727.194 where: short stacking energy: -305.362 Base-Backbone interact. energy: -1.671 local terms energy: -288.375693 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -84.457 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1134.786163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.786163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.586163 (E_RNA) where: Base-Base interactions energy: -676.690 where: short stacking energy: -288.253 Base-Backbone interact. energy: -0.681 local terms energy: -288.215538 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -59.543 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -82.645 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1117.487350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.487350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.887350 (E_RNA) where: Base-Base interactions energy: -652.995 where: short stacking energy: -279.525 Base-Backbone interact. energy: -2.328 local terms energy: -296.564068 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -90.997 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1050.098604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.098604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.298604 (E_RNA) where: Base-Base interactions energy: -606.326 where: short stacking energy: -251.216 Base-Backbone interact. energy: 1.058 local terms energy: -281.030184 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -62.645 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -62.522 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1025.492324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.492324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.292324 (E_RNA) where: Base-Base interactions energy: -605.852 where: short stacking energy: -241.534 Base-Backbone interact. energy: -2.156 local terms energy: -248.284817 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1027.821632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.821632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.821632 (E_RNA) where: Base-Base interactions energy: -597.678 where: short stacking energy: -241.798 Base-Backbone interact. energy: -1.699 local terms energy: -266.444101 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -69.473 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -939.450091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.450091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.650091 (E_RNA) where: Base-Base interactions energy: -521.577 where: short stacking energy: -214.652 Base-Backbone interact. energy: -0.621 local terms energy: -253.452860 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -937.961128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.961128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.761128 (E_RNA) where: Base-Base interactions energy: -533.907 where: short stacking energy: -221.251 Base-Backbone interact. energy: 1.764 local terms energy: -245.617799 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -836.123171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.123171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.523171 (E_RNA) where: Base-Base interactions energy: -472.244 where: short stacking energy: -194.463 Base-Backbone interact. energy: -1.910 local terms energy: -205.368531 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -841.927489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.927489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.327489 (E_RNA) where: Base-Base interactions energy: -476.483 where: short stacking energy: -181.047 Base-Backbone interact. energy: -0.592 local terms energy: -199.253126 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1184.078198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.078198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.278198 (E_RNA) where: Base-Base interactions energy: -709.480 where: short stacking energy: -297.518 Base-Backbone interact. energy: -2.549 local terms energy: -299.248830 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -88.625 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1133.040216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.040216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.040216 (E_RNA) where: Base-Base interactions energy: -672.044 where: short stacking energy: -290.330 Base-Backbone interact. energy: -1.839 local terms energy: -288.156988 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -83.485 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1115.665129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.665129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.265129 (E_RNA) where: Base-Base interactions energy: -658.378 where: short stacking energy: -269.639 Base-Backbone interact. energy: -0.153 local terms energy: -289.733785 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1043.146408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.146408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.546408 (E_RNA) where: Base-Base interactions energy: -603.564 where: short stacking energy: -253.045 Base-Backbone interact. energy: 1.394 local terms energy: -275.376181 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -65.685 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -69.446 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1019.816134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.816134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.616134 (E_RNA) where: Base-Base interactions energy: -591.623 where: short stacking energy: -252.255 Base-Backbone interact. energy: -2.125 local terms energy: -256.868083 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -49.226 tors. eta vs tors. theta energy: -65.849 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1018.835738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.835738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.235738 (E_RNA) where: Base-Base interactions energy: -601.525 where: short stacking energy: -249.599 Base-Backbone interact. energy: -0.880 local terms energy: -250.831263 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -72.404 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -943.122739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.122739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.122739 (E_RNA) where: Base-Base interactions energy: -570.713 where: short stacking energy: -222.561 Base-Backbone interact. energy: 1.117 local terms energy: -211.526920 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -934.134014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.134014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.534014 (E_RNA) where: Base-Base interactions energy: -531.225 where: short stacking energy: -218.429 Base-Backbone interact. energy: -0.249 local terms energy: -237.060581 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -893.428549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.428549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.628549 (E_RNA) where: Base-Base interactions energy: -516.530 where: short stacking energy: -198.634 Base-Backbone interact. energy: -0.776 local terms energy: -212.322954 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -859.810329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.810329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.810329 (E_RNA) where: Base-Base interactions energy: -485.696 where: short stacking energy: -186.820 Base-Backbone interact. energy: 1.153 local terms energy: -204.267851 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1171.606917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.606917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.806917 (E_RNA) where: Base-Base interactions energy: -684.881 where: short stacking energy: -291.358 Base-Backbone interact. energy: -0.672 local terms energy: -313.253169 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -61.100 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -79.836 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1118.152035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.152035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.352035 (E_RNA) where: Base-Base interactions energy: -676.163 where: short stacking energy: -274.848 Base-Backbone interact. energy: -1.175 local terms energy: -268.013870 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1106.628674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.628674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.028674 (E_RNA) where: Base-Base interactions energy: -643.735 where: short stacking energy: -261.189 Base-Backbone interact. energy: -1.345 local terms energy: -295.948509 where: bonds (distance) C4'-P energy: -58.570 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -70.625 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1097.642452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.642452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.842452 (E_RNA) where: Base-Base interactions energy: -642.166 where: short stacking energy: -258.708 Base-Backbone interact. energy: -2.212 local terms energy: -289.464545 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -80.477 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1007.326623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.326623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.926623 (E_RNA) where: Base-Base interactions energy: -586.601 where: short stacking energy: -245.917 Base-Backbone interact. energy: 0.309 local terms energy: -262.634693 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -69.095 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -987.827749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.827749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.827749 (E_RNA) where: Base-Base interactions energy: -569.644 where: short stacking energy: -230.684 Base-Backbone interact. energy: -1.366 local terms energy: -254.817248 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -64.608 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -959.181884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.181884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.181884 (E_RNA) where: Base-Base interactions energy: -552.384 where: short stacking energy: -222.564 Base-Backbone interact. energy: -1.438 local terms energy: -243.360087 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -916.980943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.980943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.180943 (E_RNA) where: Base-Base interactions energy: -506.745 where: short stacking energy: -201.362 Base-Backbone interact. energy: -1.929 local terms energy: -235.506830 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -892.706342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.706342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.106342 (E_RNA) where: Base-Base interactions energy: -502.509 where: short stacking energy: -186.279 Base-Backbone interact. energy: -2.925 local terms energy: -221.672256 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -859.359702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.359702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.359702 (E_RNA) where: Base-Base interactions energy: -461.802 where: short stacking energy: -187.232 Base-Backbone interact. energy: -3.190 local terms energy: -223.367337 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1178.638230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.638230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.438230 (E_RNA) where: Base-Base interactions energy: -714.468 where: short stacking energy: -285.135 Base-Backbone interact. energy: -1.351 local terms energy: -293.618824 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -68.341 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -82.587 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1127.403328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.403328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.603328 (E_RNA) where: Base-Base interactions energy: -671.386 where: short stacking energy: -272.505 Base-Backbone interact. energy: -1.241 local terms energy: -281.975968 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -74.178 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1111.532070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.532070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.332070 (E_RNA) where: Base-Base interactions energy: -660.492 where: short stacking energy: -268.048 Base-Backbone interact. energy: -2.051 local terms energy: -279.788395 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -83.553 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1106.967430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.967430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.367430 (E_RNA) where: Base-Base interactions energy: -654.194 where: short stacking energy: -264.388 Base-Backbone interact. energy: -2.305 local terms energy: -284.868574 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -60.567 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -79.756 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1049.573802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.573802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.773802 (E_RNA) where: Base-Base interactions energy: -606.694 where: short stacking energy: -270.968 Base-Backbone interact. energy: -1.934 local terms energy: -277.145783 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -78.961 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1005.498600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.498600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.498600 (E_RNA) where: Base-Base interactions energy: -589.242 where: short stacking energy: -257.039 Base-Backbone interact. energy: -0.799 local terms energy: -253.457525 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -940.208468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.208468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.008468 (E_RNA) where: Base-Base interactions energy: -531.520 where: short stacking energy: -220.059 Base-Backbone interact. energy: -0.583 local terms energy: -238.905335 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -59.147 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -929.299007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.299007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.299007 (E_RNA) where: Base-Base interactions energy: -521.941 where: short stacking energy: -222.083 Base-Backbone interact. energy: 0.155 local terms energy: -245.513450 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -877.340886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.340886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.740886 (E_RNA) where: Base-Base interactions energy: -506.085 where: short stacking energy: -211.373 Base-Backbone interact. energy: -0.371 local terms energy: -205.285480 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -840.912127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.912127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.912127 (E_RNA) where: Base-Base interactions energy: -492.653 where: short stacking energy: -193.427 Base-Backbone interact. energy: -2.683 local terms energy: -183.576852 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1181.807395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.807395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.807395 (E_RNA) where: Base-Base interactions energy: -690.759 where: short stacking energy: -297.860 Base-Backbone interact. energy: -1.742 local terms energy: -318.306233 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -70.185 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -90.251 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1134.526207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.526207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.526207 (E_RNA) where: Base-Base interactions energy: -660.571 where: short stacking energy: -289.882 Base-Backbone interact. energy: -2.012 local terms energy: -300.942727 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -87.787 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1101.740888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.740888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.940888 (E_RNA) where: Base-Base interactions energy: -646.513 where: short stacking energy: -266.984 Base-Backbone interact. energy: -0.892 local terms energy: -281.535825 where: bonds (distance) C4'-P energy: -64.399 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -75.718 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1084.999175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.999175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.599175 (E_RNA) where: Base-Base interactions energy: -641.823 where: short stacking energy: -264.091 Base-Backbone interact. energy: 0.842 local terms energy: -276.618575 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -83.737 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1021.338791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.338791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.738791 (E_RNA) where: Base-Base interactions energy: -600.658 where: short stacking energy: -241.593 Base-Backbone interact. energy: -0.878 local terms energy: -254.202825 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -76.217 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -960.379161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.379161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.579161 (E_RNA) where: Base-Base interactions energy: -545.875 where: short stacking energy: -234.312 Base-Backbone interact. energy: -0.525 local terms energy: -250.178794 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -930.214457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.214457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.814457 (E_RNA) where: Base-Base interactions energy: -529.550 where: short stacking energy: -208.478 Base-Backbone interact. energy: -0.187 local terms energy: -233.078092 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -891.397012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.397012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.197012 (E_RNA) where: Base-Base interactions energy: -504.215 where: short stacking energy: -212.902 Base-Backbone interact. energy: -1.265 local terms energy: -225.717363 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -923.883383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.883383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.883383 (E_RNA) where: Base-Base interactions energy: -529.201 where: short stacking energy: -205.501 Base-Backbone interact. energy: -0.263 local terms energy: -232.420080 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -832.878694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.878694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.078694 (E_RNA) where: Base-Base interactions energy: -461.395 where: short stacking energy: -186.500 Base-Backbone interact. energy: -1.964 local terms energy: -205.720334 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1184.565411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.565411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.765411 (E_RNA) where: Base-Base interactions energy: -698.203 where: short stacking energy: -299.301 Base-Backbone interact. energy: -2.254 local terms energy: -311.307833 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -86.012 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1109.893738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.893738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.293738 (E_RNA) where: Base-Base interactions energy: -642.161 where: short stacking energy: -272.054 Base-Backbone interact. energy: -2.420 local terms energy: -299.713068 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -82.049 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1108.670167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.670167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.270167 (E_RNA) where: Base-Base interactions energy: -660.345 where: short stacking energy: -279.221 Base-Backbone interact. energy: -0.678 local terms energy: -280.247980 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -81.037 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1099.468477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.468477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.268477 (E_RNA) where: Base-Base interactions energy: -650.082 where: short stacking energy: -269.613 Base-Backbone interact. energy: -1.305 local terms energy: -278.881637 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -78.599 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -995.331365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.331365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.931365 (E_RNA) where: Base-Base interactions energy: -573.972 where: short stacking energy: -231.611 Base-Backbone interact. energy: -1.099 local terms energy: -252.860159 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -992.031391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.031391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.831391 (E_RNA) where: Base-Base interactions energy: -565.216 where: short stacking energy: -230.632 Base-Backbone interact. energy: -0.520 local terms energy: -266.094594 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -68.756 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -895.269608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.269608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.869608 (E_RNA) where: Base-Base interactions energy: -509.626 where: short stacking energy: -201.568 Base-Backbone interact. energy: -1.265 local terms energy: -225.978759 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -932.271256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.271256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.471256 (E_RNA) where: Base-Base interactions energy: -528.935 where: short stacking energy: -222.221 Base-Backbone interact. energy: -0.678 local terms energy: -229.858653 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -902.797463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.797463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.597463 (E_RNA) where: Base-Base interactions energy: -521.483 where: short stacking energy: -201.410 Base-Backbone interact. energy: -0.599 local terms energy: -220.514653 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -848.850824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.850824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.650824 (E_RNA) where: Base-Base interactions energy: -503.133 where: short stacking energy: -179.808 Base-Backbone interact. energy: 0.700 local terms energy: -186.217400 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1181.523307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.523307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.523307 (E_RNA) where: Base-Base interactions energy: -705.949 where: short stacking energy: -288.557 Base-Backbone interact. energy: -2.229 local terms energy: -302.345178 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -65.614 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -87.097 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1120.810295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.810295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.210295 (E_RNA) where: Base-Base interactions energy: -672.681 where: short stacking energy: -274.631 Base-Backbone interact. energy: -2.771 local terms energy: -279.758936 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -64.419 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -81.106 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1098.300721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.300721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.500721 (E_RNA) where: Base-Base interactions energy: -644.520 where: short stacking energy: -277.382 Base-Backbone interact. energy: -1.065 local terms energy: -288.915955 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1108.237517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.237517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.037517 (E_RNA) where: Base-Base interactions energy: -645.875 where: short stacking energy: -258.230 Base-Backbone interact. energy: 0.533 local terms energy: -293.695717 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -79.366 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1004.086563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.086563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.286563 (E_RNA) where: Base-Base interactions energy: -581.471 where: short stacking energy: -247.732 Base-Backbone interact. energy: -0.619 local terms energy: -258.195632 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -967.788384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.788384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.988384 (E_RNA) where: Base-Base interactions energy: -550.728 where: short stacking energy: -219.806 Base-Backbone interact. energy: -1.929 local terms energy: -242.330916 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -49.247 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -902.822954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.822954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.022954 (E_RNA) where: Base-Base interactions energy: -492.554 where: short stacking energy: -204.814 Base-Backbone interact. energy: -0.382 local terms energy: -246.086811 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -918.785052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.785052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.785052 (E_RNA) where: Base-Base interactions energy: -525.607 where: short stacking energy: -214.456 Base-Backbone interact. energy: 0.385 local terms energy: -222.562530 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -913.321649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.321649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.121649 (E_RNA) where: Base-Base interactions energy: -515.843 where: short stacking energy: -209.951 Base-Backbone interact. energy: -0.710 local terms energy: -227.568690 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -838.053542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.053542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.453542 (E_RNA) where: Base-Base interactions energy: -470.306 where: short stacking energy: -192.631 Base-Backbone interact. energy: -1.936 local terms energy: -209.211794 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1180.481152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.481152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.681152 (E_RNA) where: Base-Base interactions energy: -707.899 where: short stacking energy: -290.283 Base-Backbone interact. energy: -2.410 local terms energy: -297.371399 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -66.830 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1124.147165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.147165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.147165 (E_RNA) where: Base-Base interactions energy: -657.814 where: short stacking energy: -286.586 Base-Backbone interact. energy: -2.395 local terms energy: -301.938406 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -87.942 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1137.751541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.751541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.351541 (E_RNA) where: Base-Base interactions energy: -680.084 where: short stacking energy: -274.830 Base-Backbone interact. energy: -1.003 local terms energy: -289.264754 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -63.562 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -79.652 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1054.881628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.881628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.081628 (E_RNA) where: Base-Base interactions energy: -611.718 where: short stacking energy: -261.677 Base-Backbone interact. energy: -0.034 local terms energy: -270.329494 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -75.828 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1019.630597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.630597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.030597 (E_RNA) where: Base-Base interactions energy: -579.912 where: short stacking energy: -260.570 Base-Backbone interact. energy: -0.103 local terms energy: -274.015477 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -79.357 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1001.902551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.902551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.102551 (E_RNA) where: Base-Base interactions energy: -579.386 where: short stacking energy: -256.682 Base-Backbone interact. energy: 0.669 local terms energy: -259.386261 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -70.094 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -928.832804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.832804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.232804 (E_RNA) where: Base-Base interactions energy: -521.351 where: short stacking energy: -210.102 Base-Backbone interact. energy: 0.159 local terms energy: -242.040644 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -907.644003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.644003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.644003 (E_RNA) where: Base-Base interactions energy: -517.289 where: short stacking energy: -217.229 Base-Backbone interact. energy: -0.953 local terms energy: -227.402435 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -853.957938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.957938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.957938 (E_RNA) where: Base-Base interactions energy: -481.992 where: short stacking energy: -201.412 Base-Backbone interact. energy: 0.899 local terms energy: -210.865141 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -885.664822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.664822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.264822 (E_RNA) where: Base-Base interactions energy: -520.659 where: short stacking energy: -218.910 Base-Backbone interact. energy: -1.195 local terms energy: -205.410842 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1159.253546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.253546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.253546 (E_RNA) where: Base-Base interactions energy: -684.416 where: short stacking energy: -280.153 Base-Backbone interact. energy: -0.539 local terms energy: -303.298967 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -82.401 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1155.941946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.941946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.141946 (E_RNA) where: Base-Base interactions energy: -692.397 where: short stacking energy: -279.600 Base-Backbone interact. energy: -0.592 local terms energy: -290.153137 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -64.628 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -79.063 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1095.174100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.174100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.974100 (E_RNA) where: Base-Base interactions energy: -636.830 where: short stacking energy: -289.711 Base-Backbone interact. energy: -1.075 local terms energy: -288.069152 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1080.590876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.590876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.590876 (E_RNA) where: Base-Base interactions energy: -627.875 where: short stacking energy: -271.583 Base-Backbone interact. energy: -1.335 local terms energy: -280.380695 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -79.977 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1052.771363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.771363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.971363 (E_RNA) where: Base-Base interactions energy: -618.604 where: short stacking energy: -264.059 Base-Backbone interact. energy: 1.102 local terms energy: -271.469758 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -991.281638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.281638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.281638 (E_RNA) where: Base-Base interactions energy: -572.082 where: short stacking energy: -230.279 Base-Backbone interact. energy: -1.251 local terms energy: -255.948599 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -58.906 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -927.436699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.436699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.436699 (E_RNA) where: Base-Base interactions energy: -507.640 where: short stacking energy: -215.678 Base-Backbone interact. energy: -0.971 local terms energy: -256.826218 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -62.433 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -894.777288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.777288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.977288 (E_RNA) where: Base-Base interactions energy: -506.080 where: short stacking energy: -212.530 Base-Backbone interact. energy: 1.118 local terms energy: -226.015570 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -847.320726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.320726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.720726 (E_RNA) where: Base-Base interactions energy: -488.094 where: short stacking energy: -197.958 Base-Backbone interact. energy: -0.926 local terms energy: -201.700809 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -864.149262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.149262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.749262 (E_RNA) where: Base-Base interactions energy: -490.212 where: short stacking energy: -179.952 Base-Backbone interact. energy: -0.304 local terms energy: -206.233218 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1184.226685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.226685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.226685 (E_RNA) where: Base-Base interactions energy: -698.084 where: short stacking energy: -287.908 Base-Backbone interact. energy: -0.515 local terms energy: -314.628029 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -86.635 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1165.425885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.425885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.425885 (E_RNA) where: Base-Base interactions energy: -701.117 where: short stacking energy: -284.560 Base-Backbone interact. energy: -1.075 local terms energy: -292.233806 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -85.277 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1100.487599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.487599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.487599 (E_RNA) where: Base-Base interactions energy: -635.425 where: short stacking energy: -270.079 Base-Backbone interact. energy: -0.958 local terms energy: -293.103771 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -85.276 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1092.264906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.264906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.664906 (E_RNA) where: Base-Base interactions energy: -634.432 where: short stacking energy: -277.345 Base-Backbone interact. energy: -0.487 local terms energy: -291.746294 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -85.838 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -999.835316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.835316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.035316 (E_RNA) where: Base-Base interactions energy: -578.088 where: short stacking energy: -229.281 Base-Backbone interact. energy: -0.829 local terms energy: -257.117691 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -981.159479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.159479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.759479 (E_RNA) where: Base-Base interactions energy: -549.214 where: short stacking energy: -228.359 Base-Backbone interact. energy: -1.750 local terms energy: -262.796002 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -940.781960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.781960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.781960 (E_RNA) where: Base-Base interactions energy: -545.576 where: short stacking energy: -228.619 Base-Backbone interact. energy: 2.484 local terms energy: -226.690063 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -57.044 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -887.508994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.508994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.508994 (E_RNA) where: Base-Base interactions energy: -487.394 where: short stacking energy: -195.617 Base-Backbone interact. energy: -1.465 local terms energy: -236.650321 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -897.867746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.867746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.867746 (E_RNA) where: Base-Base interactions energy: -514.575 where: short stacking energy: -225.924 Base-Backbone interact. energy: -0.949 local terms energy: -220.342998 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -55.573 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -845.371711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.371711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.971711 (E_RNA) where: Base-Base interactions energy: -475.292 where: short stacking energy: -204.627 Base-Backbone interact. energy: 1.506 local terms energy: -213.185870 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1182.414472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.414472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.014472 (E_RNA) where: Base-Base interactions energy: -713.287 where: short stacking energy: -297.303 Base-Backbone interact. energy: -1.947 local terms energy: -299.780668 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -84.042 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1152.813267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.813267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.813267 (E_RNA) where: Base-Base interactions energy: -689.310 where: short stacking energy: -274.637 Base-Backbone interact. energy: -0.397 local terms energy: -292.105903 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -81.928 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1102.671345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.671345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.871345 (E_RNA) where: Base-Base interactions energy: -636.391 where: short stacking energy: -265.119 Base-Backbone interact. energy: -1.706 local terms energy: -291.773840 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -63.462 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -80.268 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1083.940164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.940164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.740164 (E_RNA) where: Base-Base interactions energy: -625.275 where: short stacking energy: -268.898 Base-Backbone interact. energy: -0.690 local terms energy: -288.775083 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -63.226 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -91.618 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1003.098811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.098811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.098811 (E_RNA) where: Base-Base interactions energy: -584.551 where: short stacking energy: -239.591 Base-Backbone interact. energy: -0.966 local terms energy: -255.581695 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -957.961460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.961460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.161460 (E_RNA) where: Base-Base interactions energy: -547.108 where: short stacking energy: -225.288 Base-Backbone interact. energy: -1.069 local terms energy: -245.983831 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -964.748848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.748848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.548848 (E_RNA) where: Base-Base interactions energy: -568.613 where: short stacking energy: -248.562 Base-Backbone interact. energy: -0.741 local terms energy: -226.194673 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -913.292681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.292681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.492681 (E_RNA) where: Base-Base interactions energy: -528.774 where: short stacking energy: -213.319 Base-Backbone interact. energy: -1.668 local terms energy: -219.050401 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -896.191193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.191193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.391193 (E_RNA) where: Base-Base interactions energy: -522.954 where: short stacking energy: -227.125 Base-Backbone interact. energy: 0.752 local terms energy: -210.189616 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -837.668391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.668391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.268391 (E_RNA) where: Base-Base interactions energy: -482.690 where: short stacking energy: -185.620 Base-Backbone interact. energy: -1.676 local terms energy: -194.902295 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1171.347392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.347392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.347392 (E_RNA) where: Base-Base interactions energy: -691.578 where: short stacking energy: -285.083 Base-Backbone interact. energy: -2.324 local terms energy: -306.445011 where: bonds (distance) C4'-P energy: -58.643 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -71.713 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -86.436 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1168.626319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.626319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.826319 (E_RNA) where: Base-Base interactions energy: -689.536 where: short stacking energy: -279.332 Base-Backbone interact. energy: -0.596 local terms energy: -305.694738 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -63.287 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -85.928 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1141.862618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.862618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.062618 (E_RNA) where: Base-Base interactions energy: -683.320 where: short stacking energy: -287.592 Base-Backbone interact. energy: 0.243 local terms energy: -285.985036 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -85.033 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1092.276345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.276345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.276345 (E_RNA) where: Base-Base interactions energy: -632.008 where: short stacking energy: -277.844 Base-Backbone interact. energy: -0.738 local terms energy: -288.529991 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -85.929 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1000.302957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.302957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.502957 (E_RNA) where: Base-Base interactions energy: -586.075 where: short stacking energy: -256.401 Base-Backbone interact. energy: 0.282 local terms energy: -250.709422 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1002.063785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.063785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.063785 (E_RNA) where: Base-Base interactions energy: -574.250 where: short stacking energy: -233.394 Base-Backbone interact. energy: -2.057 local terms energy: -263.755822 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -963.128054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.128054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.528054 (E_RNA) where: Base-Base interactions energy: -542.194 where: short stacking energy: -224.849 Base-Backbone interact. energy: -2.242 local terms energy: -253.092207 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -953.350776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.350776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.750776 (E_RNA) where: Base-Base interactions energy: -543.746 where: short stacking energy: -218.711 Base-Backbone interact. energy: -1.184 local terms energy: -242.821309 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -867.569390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.569390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.569390 (E_RNA) where: Base-Base interactions energy: -495.830 where: short stacking energy: -187.964 Base-Backbone interact. energy: 2.291 local terms energy: -212.030349 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -869.791864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.791864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.791864 (E_RNA) where: Base-Base interactions energy: -487.393 where: short stacking energy: -194.803 Base-Backbone interact. energy: -0.744 local terms energy: -210.654720 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1174.914785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.914785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.114785 (E_RNA) where: Base-Base interactions energy: -696.930 where: short stacking energy: -279.062 Base-Backbone interact. energy: -0.639 local terms energy: -304.546256 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -84.502 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1159.494032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.494032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.494032 (E_RNA) where: Base-Base interactions energy: -678.098 where: short stacking energy: -286.939 Base-Backbone interact. energy: -0.953 local terms energy: -309.443582 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -85.722 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1111.597182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.597182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.397182 (E_RNA) where: Base-Base interactions energy: -660.484 where: short stacking energy: -288.081 Base-Backbone interact. energy: -0.803 local terms energy: -281.109733 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -83.354 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1086.247546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.247546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.047546 (E_RNA) where: Base-Base interactions energy: -640.245 where: short stacking energy: -265.940 Base-Backbone interact. energy: -0.981 local terms energy: -275.821774 where: bonds (distance) C4'-P energy: -56.939 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -80.565 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1001.607125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.607125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.007125 (E_RNA) where: Base-Base interactions energy: -569.177 where: short stacking energy: -243.796 Base-Backbone interact. energy: -0.133 local terms energy: -266.696750 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -74.006 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1012.489800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.489800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.489800 (E_RNA) where: Base-Base interactions energy: -581.926 where: short stacking energy: -246.324 Base-Backbone interact. energy: -1.067 local terms energy: -267.496161 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -78.043 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -936.446357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.446357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.846357 (E_RNA) where: Base-Base interactions energy: -524.091 where: short stacking energy: -224.567 Base-Backbone interact. energy: -1.053 local terms energy: -245.702134 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -66.416 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -959.812014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.812014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.212014 (E_RNA) where: Base-Base interactions energy: -553.599 where: short stacking energy: -227.813 Base-Backbone interact. energy: -1.115 local terms energy: -239.498041 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -885.787749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.787749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.787749 (E_RNA) where: Base-Base interactions energy: -519.270 where: short stacking energy: -209.108 Base-Backbone interact. energy: 3.373 local terms energy: -207.890211 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -865.279748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.279748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.679748 (E_RNA) where: Base-Base interactions energy: -489.375 where: short stacking energy: -191.465 Base-Backbone interact. energy: -0.636 local terms energy: -209.669262 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1175.000845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.000845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.000845 (E_RNA) where: Base-Base interactions energy: -704.963 where: short stacking energy: -284.929 Base-Backbone interact. energy: -1.392 local terms energy: -297.645860 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -61.827 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -83.351 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1143.842946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.842946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.842946 (E_RNA) where: Base-Base interactions energy: -671.813 where: short stacking energy: -267.627 Base-Backbone interact. energy: -0.939 local terms energy: -300.091604 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -82.669 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1130.814100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.814100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.414100 (E_RNA) where: Base-Base interactions energy: -661.225 where: short stacking energy: -296.245 Base-Backbone interact. energy: 0.110 local terms energy: -302.299824 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -91.809 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1084.418720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.418720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.418720 (E_RNA) where: Base-Base interactions energy: -626.269 where: short stacking energy: -254.355 Base-Backbone interact. energy: 0.877 local terms energy: -288.026986 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -61.201 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -82.636 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1011.237244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.237244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.037244 (E_RNA) where: Base-Base interactions energy: -580.863 where: short stacking energy: -243.952 Base-Backbone interact. energy: -1.467 local terms energy: -259.706931 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -978.695464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.695464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.895464 (E_RNA) where: Base-Base interactions energy: -562.627 where: short stacking energy: -236.031 Base-Backbone interact. energy: -1.282 local terms energy: -250.986126 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -969.660743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.660743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.860743 (E_RNA) where: Base-Base interactions energy: -553.945 where: short stacking energy: -233.160 Base-Backbone interact. energy: -0.594 local terms energy: -251.321497 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -913.084742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.084742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.084742 (E_RNA) where: Base-Base interactions energy: -518.369 where: short stacking energy: -218.616 Base-Backbone interact. energy: -0.952 local terms energy: -222.764403 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -914.036649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.036649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.236649 (E_RNA) where: Base-Base interactions energy: -505.196 where: short stacking energy: -192.021 Base-Backbone interact. energy: -0.490 local terms energy: -235.550877 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -834.683077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.683077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.683077 (E_RNA) where: Base-Base interactions energy: -458.641 where: short stacking energy: -176.354 Base-Backbone interact. energy: -1.457 local terms energy: -212.584593 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1171.480182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.480182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.480182 (E_RNA) where: Base-Base interactions energy: -688.332 where: short stacking energy: -290.320 Base-Backbone interact. energy: -1.330 local terms energy: -310.818439 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -81.504 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1147.268552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.268552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.068552 (E_RNA) where: Base-Base interactions energy: -699.817 where: short stacking energy: -288.621 Base-Backbone interact. energy: -1.859 local terms energy: -276.392233 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -84.479 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1098.018711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.018711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.018711 (E_RNA) where: Base-Base interactions energy: -634.291 where: short stacking energy: -257.295 Base-Backbone interact. energy: -2.186 local terms energy: -290.541265 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -74.531 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1086.454476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.454476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.254476 (E_RNA) where: Base-Base interactions energy: -632.030 where: short stacking energy: -248.880 Base-Backbone interact. energy: -2.050 local terms energy: -283.174189 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -72.742 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1045.134856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.134856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.534856 (E_RNA) where: Base-Base interactions energy: -599.004 where: short stacking energy: -249.358 Base-Backbone interact. energy: -1.445 local terms energy: -279.085572 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -61.143 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -75.104 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -995.480193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.480193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.680193 (E_RNA) where: Base-Base interactions energy: -584.739 where: short stacking energy: -237.409 Base-Backbone interact. energy: -0.991 local terms energy: -245.950581 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -63.553 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -946.582611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.582611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.582611 (E_RNA) where: Base-Base interactions energy: -524.073 where: short stacking energy: -232.831 Base-Backbone interact. energy: -1.611 local terms energy: -249.898417 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -63.304 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -925.976555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.976555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.776555 (E_RNA) where: Base-Base interactions energy: -525.130 where: short stacking energy: -204.057 Base-Backbone interact. energy: 3.223 local terms energy: -234.869104 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -925.893841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.893841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.893841 (E_RNA) where: Base-Base interactions energy: -538.770 where: short stacking energy: -220.964 Base-Backbone interact. energy: 5.064 local terms energy: -230.187849 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -62.406 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -858.409905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.409905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.409905 (E_RNA) where: Base-Base interactions energy: -492.994 where: short stacking energy: -180.422 Base-Backbone interact. energy: 1.314 local terms energy: -204.730040 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1174.626378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.626378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.626378 (E_RNA) where: Base-Base interactions energy: -713.746 where: short stacking energy: -297.438 Base-Backbone interact. energy: 1.939 local terms energy: -291.819982 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -82.947 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1169.414587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.414587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.614587 (E_RNA) where: Base-Base interactions energy: -700.416 where: short stacking energy: -275.387 Base-Backbone interact. energy: -2.016 local terms energy: -294.181876 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -82.908 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1099.115881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.115881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.315881 (E_RNA) where: Base-Base interactions energy: -638.253 where: short stacking energy: -272.662 Base-Backbone interact. energy: -1.884 local terms energy: -286.178875 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1067.657052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.657052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.857052 (E_RNA) where: Base-Base interactions energy: -625.863 where: short stacking energy: -259.314 Base-Backbone interact. energy: -1.265 local terms energy: -267.729715 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1042.439053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.439053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.639053 (E_RNA) where: Base-Base interactions energy: -615.100 where: short stacking energy: -256.431 Base-Backbone interact. energy: -2.421 local terms energy: -261.118345 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -78.555 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -960.979646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.979646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.779646 (E_RNA) where: Base-Base interactions energy: -556.985 where: short stacking energy: -241.668 Base-Backbone interact. energy: -0.769 local terms energy: -234.026417 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -926.086465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.086465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.886465 (E_RNA) where: Base-Base interactions energy: -520.855 where: short stacking energy: -208.346 Base-Backbone interact. energy: -0.422 local terms energy: -235.610031 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -923.116053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.116053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.716053 (E_RNA) where: Base-Base interactions energy: -535.273 where: short stacking energy: -211.978 Base-Backbone interact. energy: 0.252 local terms energy: -229.694808 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -909.160894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.160894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.160894 (E_RNA) where: Base-Base interactions energy: -547.389 where: short stacking energy: -212.791 Base-Backbone interact. energy: 0.727 local terms energy: -200.499003 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -906.085338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.085338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.085338 (E_RNA) where: Base-Base interactions energy: -490.720 where: short stacking energy: -190.889 Base-Backbone interact. energy: 0.754 local terms energy: -245.119469 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1158.108762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.108762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.908762 (E_RNA) where: Base-Base interactions energy: -692.340 where: short stacking energy: -284.826 Base-Backbone interact. energy: -0.114 local terms energy: -296.454679 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -64.233 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -86.652 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1161.310154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.310154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.310154 (E_RNA) where: Base-Base interactions energy: -697.052 where: short stacking energy: -291.070 Base-Backbone interact. energy: -1.447 local terms energy: -291.810775 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -85.245 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1118.289623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.289623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.889623 (E_RNA) where: Base-Base interactions energy: -647.845 where: short stacking energy: -263.425 Base-Backbone interact. energy: -0.920 local terms energy: -302.124995 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -65.570 flat angles P-C4'-P energy: -49.786 tors. eta vs tors. theta energy: -85.707 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1062.949556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.949556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.949556 (E_RNA) where: Base-Base interactions energy: -615.038 where: short stacking energy: -254.831 Base-Backbone interact. energy: -0.091 local terms energy: -276.820717 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1052.155078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.155078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.355078 (E_RNA) where: Base-Base interactions energy: -630.084 where: short stacking energy: -254.310 Base-Backbone interact. energy: -0.086 local terms energy: -258.185114 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -978.287016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.287016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.687016 (E_RNA) where: Base-Base interactions energy: -556.388 where: short stacking energy: -231.450 Base-Backbone interact. energy: -0.596 local terms energy: -255.703275 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -930.629008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.629008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.229008 (E_RNA) where: Base-Base interactions energy: -524.115 where: short stacking energy: -219.029 Base-Backbone interact. energy: -1.069 local terms energy: -238.045647 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -924.191874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.191874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.991874 (E_RNA) where: Base-Base interactions energy: -524.341 where: short stacking energy: -215.369 Base-Backbone interact. energy: 0.567 local terms energy: -231.217676 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -875.834589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.834589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.634589 (E_RNA) where: Base-Base interactions energy: -495.141 where: short stacking energy: -196.360 Base-Backbone interact. energy: 1.356 local terms energy: -221.849366 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -876.438088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.438088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.438088 (E_RNA) where: Base-Base interactions energy: -496.631 where: short stacking energy: -206.893 Base-Backbone interact. energy: 0.882 local terms energy: -209.688230 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1156.145898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.145898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.945898 (E_RNA) where: Base-Base interactions energy: -700.195 where: short stacking energy: -277.907 Base-Backbone interact. energy: -1.256 local terms energy: -285.494905 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -79.044 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1159.845955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.845955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.045955 (E_RNA) where: Base-Base interactions energy: -688.346 where: short stacking energy: -293.582 Base-Backbone interact. energy: -2.069 local terms energy: -296.630752 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -88.550 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1121.455125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.455125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.855125 (E_RNA) where: Base-Base interactions energy: -664.173 where: short stacking energy: -274.041 Base-Backbone interact. energy: -0.260 local terms energy: -291.422466 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -84.914 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1064.489226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.489226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.289226 (E_RNA) where: Base-Base interactions energy: -597.747 where: short stacking energy: -247.267 Base-Backbone interact. energy: -0.354 local terms energy: -297.187670 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -61.513 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -77.464 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1051.330376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.330376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.530376 (E_RNA) where: Base-Base interactions energy: -630.877 where: short stacking energy: -251.230 Base-Backbone interact. energy: -1.375 local terms energy: -255.278627 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -990.903586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.903586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.703586 (E_RNA) where: Base-Base interactions energy: -558.836 where: short stacking energy: -228.879 Base-Backbone interact. energy: -1.165 local terms energy: -261.702817 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -946.517419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.517419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.317419 (E_RNA) where: Base-Base interactions energy: -529.734 where: short stacking energy: -232.047 Base-Backbone interact. energy: -0.864 local terms energy: -246.719770 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -938.187453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.187453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.987453 (E_RNA) where: Base-Base interactions energy: -538.476 where: short stacking energy: -227.807 Base-Backbone interact. energy: 1.481 local terms energy: -231.992606 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -880.813952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.813952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.213952 (E_RNA) where: Base-Base interactions energy: -507.308 where: short stacking energy: -202.426 Base-Backbone interact. energy: 1.526 local terms energy: -209.431636 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -867.070179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.070179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.470179 (E_RNA) where: Base-Base interactions energy: -499.398 where: short stacking energy: -191.839 Base-Backbone interact. energy: 4.221 local terms energy: -206.293322 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1169.828663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.828663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.228663 (E_RNA) where: Base-Base interactions energy: -701.389 where: short stacking energy: -287.520 Base-Backbone interact. energy: -1.238 local terms energy: -301.601650 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -85.260 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1170.992227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.992227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.392227 (E_RNA) where: Base-Base interactions energy: -708.493 where: short stacking energy: -282.706 Base-Backbone interact. energy: -1.303 local terms energy: -295.596453 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -82.772 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1141.580799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.580799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.580799 (E_RNA) where: Base-Base interactions energy: -680.532 where: short stacking energy: -274.778 Base-Backbone interact. energy: -0.541 local terms energy: -289.506898 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -86.110 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1086.122853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.122853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.722853 (E_RNA) where: Base-Base interactions energy: -623.670 where: short stacking energy: -260.923 Base-Backbone interact. energy: -0.192 local terms energy: -294.860212 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -82.293 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1048.319150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.319150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.119150 (E_RNA) where: Base-Base interactions energy: -632.841 where: short stacking energy: -248.594 Base-Backbone interact. energy: 1.272 local terms energy: -247.549503 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -984.083170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.083170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.083170 (E_RNA) where: Base-Base interactions energy: -557.003 where: short stacking energy: -238.357 Base-Backbone interact. energy: -1.062 local terms energy: -255.018668 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -55.411 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -928.385416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.385416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.385416 (E_RNA) where: Base-Base interactions energy: -519.133 where: short stacking energy: -211.774 Base-Backbone interact. energy: -1.747 local terms energy: -245.505268 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -951.761009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.761009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.961009 (E_RNA) where: Base-Base interactions energy: -568.115 where: short stacking energy: -240.171 Base-Backbone interact. energy: -0.983 local terms energy: -218.862858 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -60.133 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -913.519966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.519966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.119966 (E_RNA) where: Base-Base interactions energy: -504.051 where: short stacking energy: -212.419 Base-Backbone interact. energy: -1.043 local terms energy: -241.026549 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -854.364270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.364270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.564270 (E_RNA) where: Base-Base interactions energy: -497.520 where: short stacking energy: -185.887 Base-Backbone interact. energy: -2.101 local terms energy: -190.943205 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1179.926198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.926198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.526198 (E_RNA) where: Base-Base interactions energy: -712.936 where: short stacking energy: -292.056 Base-Backbone interact. energy: -1.117 local terms energy: -298.473607 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -88.091 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1163.264258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.264258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.264258 (E_RNA) where: Base-Base interactions energy: -700.913 where: short stacking energy: -281.141 Base-Backbone interact. energy: -1.006 local terms energy: -290.345653 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -63.032 flat angles P-C4'-P energy: -48.053 tors. eta vs tors. theta energy: -79.741 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1129.568806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.568806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.568806 (E_RNA) where: Base-Base interactions energy: -681.688 where: short stacking energy: -270.639 Base-Backbone interact. energy: -1.953 local terms energy: -274.927678 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -82.228 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1065.212442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.212442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.012442 (E_RNA) where: Base-Base interactions energy: -609.685 where: short stacking energy: -272.337 Base-Backbone interact. energy: -0.197 local terms energy: -286.130098 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1035.631527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.631527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.031527 (E_RNA) where: Base-Base interactions energy: -605.985 where: short stacking energy: -250.763 Base-Backbone interact. energy: -1.520 local terms energy: -262.526931 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -988.199880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.199880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.999880 (E_RNA) where: Base-Base interactions energy: -567.994 where: short stacking energy: -237.367 Base-Backbone interact. energy: -0.627 local terms energy: -250.378501 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -70.109 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -950.345896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.345896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.945896 (E_RNA) where: Base-Base interactions energy: -524.522 where: short stacking energy: -214.620 Base-Backbone interact. energy: -0.530 local terms energy: -257.894418 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -63.512 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -944.262813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.262813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.062813 (E_RNA) where: Base-Base interactions energy: -532.902 where: short stacking energy: -214.137 Base-Backbone interact. energy: 0.557 local terms energy: -242.717174 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -890.217087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.217087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.217087 (E_RNA) where: Base-Base interactions energy: -515.549 where: short stacking energy: -206.210 Base-Backbone interact. energy: -0.899 local terms energy: -211.768953 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -59.520 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -856.051876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.051876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.251876 (E_RNA) where: Base-Base interactions energy: -496.459 where: short stacking energy: -193.819 Base-Backbone interact. energy: -2.014 local terms energy: -193.779123 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1176.433064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.433064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.633064 (E_RNA) where: Base-Base interactions energy: -710.436 where: short stacking energy: -298.791 Base-Backbone interact. energy: -0.618 local terms energy: -301.578564 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1152.836514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.836514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.836514 (E_RNA) where: Base-Base interactions energy: -680.825 where: short stacking energy: -281.652 Base-Backbone interact. energy: -2.101 local terms energy: -298.911085 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -86.144 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1142.187372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.187372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.387372 (E_RNA) where: Base-Base interactions energy: -661.692 where: short stacking energy: -272.881 Base-Backbone interact. energy: -1.870 local terms energy: -305.824807 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -83.218 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1054.065652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.065652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.065652 (E_RNA) where: Base-Base interactions energy: -605.854 where: short stacking energy: -251.242 Base-Backbone interact. energy: -1.112 local terms energy: -276.099896 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -80.941 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1043.648771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.648771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.848771 (E_RNA) where: Base-Base interactions energy: -612.922 where: short stacking energy: -237.365 Base-Backbone interact. energy: -1.371 local terms energy: -265.555524 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -74.552 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -970.281455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.281455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.281455 (E_RNA) where: Base-Base interactions energy: -548.570 where: short stacking energy: -217.724 Base-Backbone interact. energy: 0.839 local terms energy: -251.550524 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -63.541 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -947.987266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.987266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.187266 (E_RNA) where: Base-Base interactions energy: -552.133 where: short stacking energy: -234.717 Base-Backbone interact. energy: -1.600 local terms energy: -230.454149 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -922.788870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.788870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.388870 (E_RNA) where: Base-Base interactions energy: -518.723 where: short stacking energy: -207.215 Base-Backbone interact. energy: -0.495 local terms energy: -236.170841 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -924.804307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.804307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.804307 (E_RNA) where: Base-Base interactions energy: -512.757 where: short stacking energy: -205.988 Base-Backbone interact. energy: -0.666 local terms energy: -240.381011 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -63.257 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -832.849728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.849728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.049728 (E_RNA) where: Base-Base interactions energy: -470.440 where: short stacking energy: -182.823 Base-Backbone interact. energy: 0.436 local terms energy: -199.045320 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1188.118832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.118832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.518832 (E_RNA) where: Base-Base interactions energy: -718.607 where: short stacking energy: -303.074 Base-Backbone interact. energy: 0.998 local terms energy: -304.910520 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -88.009 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1157.223301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.223301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.223301 (E_RNA) where: Base-Base interactions energy: -686.620 where: short stacking energy: -283.327 Base-Backbone interact. energy: -1.160 local terms energy: -298.442973 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -87.420 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1071.144938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.144938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.344938 (E_RNA) where: Base-Base interactions energy: -626.315 where: short stacking energy: -261.712 Base-Backbone interact. energy: 0.780 local terms energy: -272.809385 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -75.628 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1133.335419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.335419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.535419 (E_RNA) where: Base-Base interactions energy: -670.282 where: short stacking energy: -289.026 Base-Backbone interact. energy: -1.942 local terms energy: -288.311595 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -83.140 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1015.707219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.707219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.907219 (E_RNA) where: Base-Base interactions energy: -598.594 where: short stacking energy: -248.351 Base-Backbone interact. energy: -0.373 local terms energy: -252.940983 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -951.434763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.434763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.434763 (E_RNA) where: Base-Base interactions energy: -531.293 where: short stacking energy: -224.368 Base-Backbone interact. energy: 0.064 local terms energy: -249.205637 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -66.111 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -940.791196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.791196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.991196 (E_RNA) where: Base-Base interactions energy: -537.212 where: short stacking energy: -220.748 Base-Backbone interact. energy: -1.093 local terms energy: -238.686232 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -46.990 tors. eta vs tors. theta energy: -57.051 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -909.476624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.476624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.876624 (E_RNA) where: Base-Base interactions energy: -517.629 where: short stacking energy: -217.278 Base-Backbone interact. energy: -0.291 local terms energy: -225.956285 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -934.759334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.759334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.359334 (E_RNA) where: Base-Base interactions energy: -524.514 where: short stacking energy: -219.686 Base-Backbone interact. energy: -0.774 local terms energy: -242.071781 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -873.741717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.741717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.941717 (E_RNA) where: Base-Base interactions energy: -510.136 where: short stacking energy: -193.826 Base-Backbone interact. energy: -0.340 local terms energy: -199.465665 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1178.126023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.126023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.726023 (E_RNA) where: Base-Base interactions energy: -699.555 where: short stacking energy: -293.734 Base-Backbone interact. energy: -0.718 local terms energy: -310.452724 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -65.975 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -91.483 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1144.098263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.098263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.098263 (E_RNA) where: Base-Base interactions energy: -679.892 where: short stacking energy: -289.520 Base-Backbone interact. energy: 0.357 local terms energy: -293.562923 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -78.939 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1078.578547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.578547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.378547 (E_RNA) where: Base-Base interactions energy: -623.327 where: short stacking energy: -262.100 Base-Backbone interact. energy: -2.063 local terms energy: -283.988284 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -74.476 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1028.397626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.397626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.397626 (E_RNA) where: Base-Base interactions energy: -600.128 where: short stacking energy: -243.201 Base-Backbone interact. energy: 4.552 local terms energy: -261.821763 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -67.488 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -61.316 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1106.110585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.110585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.310585 (E_RNA) where: Base-Base interactions energy: -671.812 where: short stacking energy: -270.515 Base-Backbone interact. energy: -1.251 local terms energy: -260.247521 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -78.109 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -973.634000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.634000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.834000 (E_RNA) where: Base-Base interactions energy: -559.716 where: short stacking energy: -216.374 Base-Backbone interact. energy: -1.383 local terms energy: -248.735127 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -927.921146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.921146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.121146 (E_RNA) where: Base-Base interactions energy: -532.501 where: short stacking energy: -213.270 Base-Backbone interact. energy: 4.459 local terms energy: -227.079047 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -925.568807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.568807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.368807 (E_RNA) where: Base-Base interactions energy: -531.215 where: short stacking energy: -208.014 Base-Backbone interact. energy: 0.597 local terms energy: -234.750947 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -910.007325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.007325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.207325 (E_RNA) where: Base-Base interactions energy: -509.497 where: short stacking energy: -214.558 Base-Backbone interact. energy: 0.009 local terms energy: -227.719195 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -882.619086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.619086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.619086 (E_RNA) where: Base-Base interactions energy: -509.975 where: short stacking energy: -214.696 Base-Backbone interact. energy: -0.904 local terms energy: -209.740103 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1175.610617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.610617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.210617 (E_RNA) where: Base-Base interactions energy: -701.680 where: short stacking energy: -305.231 Base-Backbone interact. energy: -1.310 local terms energy: -305.221112 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -93.175 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1149.263476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.263476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.863476 (E_RNA) where: Base-Base interactions energy: -688.801 where: short stacking energy: -291.493 Base-Backbone interact. energy: -1.159 local terms energy: -291.903686 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -85.093 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1090.115056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.115056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.115056 (E_RNA) where: Base-Base interactions energy: -638.615 where: short stacking energy: -265.733 Base-Backbone interact. energy: -5.203 local terms energy: -275.296684 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -74.350 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1049.124211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.124211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.124211 (E_RNA) where: Base-Base interactions energy: -633.067 where: short stacking energy: -250.630 Base-Backbone interact. energy: -0.422 local terms energy: -244.635251 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1075.285426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.285426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.285426 (E_RNA) where: Base-Base interactions energy: -648.549 where: short stacking energy: -268.209 Base-Backbone interact. energy: -1.413 local terms energy: -254.323188 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -975.082011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.082011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.082011 (E_RNA) where: Base-Base interactions energy: -557.348 where: short stacking energy: -226.251 Base-Backbone interact. energy: -1.261 local terms energy: -254.473592 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -55.647 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -65.241 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -954.205034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.205034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.205034 (E_RNA) where: Base-Base interactions energy: -555.986 where: short stacking energy: -233.862 Base-Backbone interact. energy: -1.029 local terms energy: -226.189942 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -933.315564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.315564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.315564 (E_RNA) where: Base-Base interactions energy: -548.263 where: short stacking energy: -220.537 Base-Backbone interact. energy: 2.620 local terms energy: -216.673019 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -878.333858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.333858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.133858 (E_RNA) where: Base-Base interactions energy: -518.178 where: short stacking energy: -212.486 Base-Backbone interact. energy: -0.880 local terms energy: -199.075902 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -870.421500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.421500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.421500 (E_RNA) where: Base-Base interactions energy: -481.675 where: short stacking energy: -199.157 Base-Backbone interact. energy: -0.710 local terms energy: -226.036913 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1179.061156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.061156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.461156 (E_RNA) where: Base-Base interactions energy: -704.229 where: short stacking energy: -311.171 Base-Backbone interact. energy: 3.506 local terms energy: -312.737960 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -60.784 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -92.384 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1150.195745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.195745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.795745 (E_RNA) where: Base-Base interactions energy: -695.147 where: short stacking energy: -286.755 Base-Backbone interact. energy: -1.678 local terms energy: -285.970631 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -64.640 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1055.283497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.283497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.683497 (E_RNA) where: Base-Base interactions energy: -615.996 where: short stacking energy: -271.793 Base-Backbone interact. energy: -2.413 local terms energy: -271.274333 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -76.796 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1076.987549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.987549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.187549 (E_RNA) where: Base-Base interactions energy: -622.503 where: short stacking energy: -258.398 Base-Backbone interact. energy: -1.786 local terms energy: -279.897891 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1043.657262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.657262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.457262 (E_RNA) where: Base-Base interactions energy: -606.222 where: short stacking energy: -243.671 Base-Backbone interact. energy: -0.674 local terms energy: -267.561343 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -72.454 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -985.870069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.870069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.670069 (E_RNA) where: Base-Base interactions energy: -561.941 where: short stacking energy: -239.803 Base-Backbone interact. energy: -0.502 local terms energy: -254.226553 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -910.950843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.950843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.350843 (E_RNA) where: Base-Base interactions energy: -516.130 where: short stacking energy: -222.688 Base-Backbone interact. energy: -0.758 local terms energy: -228.462572 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -881.625668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.625668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.425668 (E_RNA) where: Base-Base interactions energy: -498.633 where: short stacking energy: -195.354 Base-Backbone interact. energy: 0.590 local terms energy: -223.382521 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -935.454377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.454377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.254377 (E_RNA) where: Base-Base interactions energy: -543.178 where: short stacking energy: -205.378 Base-Backbone interact. energy: -0.481 local terms energy: -222.594959 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -886.778818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.778818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.978818 (E_RNA) where: Base-Base interactions energy: -504.777 where: short stacking energy: -210.196 Base-Backbone interact. energy: -1.049 local terms energy: -217.153058 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1162.300955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.300955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.900955 (E_RNA) where: Base-Base interactions energy: -705.846 where: short stacking energy: -301.088 Base-Backbone interact. energy: -1.445 local terms energy: -287.610184 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -89.568 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1149.733209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.733209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.933209 (E_RNA) where: Base-Base interactions energy: -693.444 where: short stacking energy: -291.987 Base-Backbone interact. energy: -0.828 local terms energy: -291.660888 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -64.032 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -91.377 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1101.090646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.090646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.090646 (E_RNA) where: Base-Base interactions energy: -651.139 where: short stacking energy: -271.803 Base-Backbone interact. energy: -0.440 local terms energy: -278.511645 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -73.968 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1055.978813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.978813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.978813 (E_RNA) where: Base-Base interactions energy: -621.539 where: short stacking energy: -253.838 Base-Backbone interact. energy: -0.814 local terms energy: -262.625543 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1067.120004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.120004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.320004 (E_RNA) where: Base-Base interactions energy: -614.888 where: short stacking energy: -265.548 Base-Backbone interact. energy: -1.273 local terms energy: -278.159558 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -78.100 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -965.710934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.710934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.310934 (E_RNA) where: Base-Base interactions energy: -550.133 where: short stacking energy: -227.433 Base-Backbone interact. energy: 2.188 local terms energy: -250.365211 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -895.199027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.199027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.399027 (E_RNA) where: Base-Base interactions energy: -514.472 where: short stacking energy: -202.638 Base-Backbone interact. energy: -1.963 local terms energy: -214.963438 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -889.351141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.351141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.351141 (E_RNA) where: Base-Base interactions energy: -521.027 where: short stacking energy: -213.115 Base-Backbone interact. energy: 3.305 local terms energy: -209.628584 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -908.448763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.448763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.848763 (E_RNA) where: Base-Base interactions energy: -516.865 where: short stacking energy: -206.537 Base-Backbone interact. energy: 2.324 local terms energy: -228.307465 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -885.171291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.171291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.571291 (E_RNA) where: Base-Base interactions energy: -503.686 where: short stacking energy: -214.685 Base-Backbone interact. energy: -0.463 local terms energy: -215.422412 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1174.274261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.274261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.474261 (E_RNA) where: Base-Base interactions energy: -707.642 where: short stacking energy: -291.717 Base-Backbone interact. energy: -1.963 local terms energy: -300.868716 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -62.113 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -84.493 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1149.633966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.633966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.633966 (E_RNA) where: Base-Base interactions energy: -681.161 where: short stacking energy: -270.452 Base-Backbone interact. energy: -1.754 local terms energy: -295.718605 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -76.749 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1145.600353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.600353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.400353 (E_RNA) where: Base-Base interactions energy: -694.080 where: short stacking energy: -289.747 Base-Backbone interact. energy: -0.397 local terms energy: -281.923273 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1068.306965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.306965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.106965 (E_RNA) where: Base-Base interactions energy: -612.358 where: short stacking energy: -238.902 Base-Backbone interact. energy: -1.822 local terms energy: -284.926179 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -71.281 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1033.111517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.111517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.111517 (E_RNA) where: Base-Base interactions energy: -596.772 where: short stacking energy: -253.356 Base-Backbone interact. energy: 2.081 local terms energy: -267.420158 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -973.761025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.761025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.761025 (E_RNA) where: Base-Base interactions energy: -551.347 where: short stacking energy: -225.723 Base-Backbone interact. energy: -1.777 local terms energy: -249.636684 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -64.772 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -916.830496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.830496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.830496 (E_RNA) where: Base-Base interactions energy: -533.723 where: short stacking energy: -218.404 Base-Backbone interact. energy: 1.427 local terms energy: -222.534590 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -918.761520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.761520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.961520 (E_RNA) where: Base-Base interactions energy: -524.720 where: short stacking energy: -210.837 Base-Backbone interact. energy: -1.300 local terms energy: -228.941468 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -884.373921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.373921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.773921 (E_RNA) where: Base-Base interactions energy: -506.739 where: short stacking energy: -198.205 Base-Backbone interact. energy: 0.282 local terms energy: -212.316804 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -893.017172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.017172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.017172 (E_RNA) where: Base-Base interactions energy: -511.830 where: short stacking energy: -209.953 Base-Backbone interact. energy: -0.391 local terms energy: -209.796139 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -56.738 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1186.501694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.501694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.101694 (E_RNA) where: Base-Base interactions energy: -697.826 where: short stacking energy: -291.255 Base-Backbone interact. energy: -2.752 local terms energy: -318.523390 where: bonds (distance) C4'-P energy: -57.514 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -49.423 tors. eta vs tors. theta energy: -89.995 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1147.980308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.980308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.980308 (E_RNA) where: Base-Base interactions energy: -697.227 where: short stacking energy: -293.999 Base-Backbone interact. energy: 1.712 local terms energy: -281.465785 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1138.023878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.023878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.023878 (E_RNA) where: Base-Base interactions energy: -684.611 where: short stacking energy: -283.691 Base-Backbone interact. energy: -0.586 local terms energy: -281.827593 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -79.909 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1040.695054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.695054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.895054 (E_RNA) where: Base-Base interactions energy: -594.088 where: short stacking energy: -255.048 Base-Backbone interact. energy: -1.924 local terms energy: -280.883058 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1030.984428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.984428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.184428 (E_RNA) where: Base-Base interactions energy: -588.852 where: short stacking energy: -260.416 Base-Backbone interact. energy: -0.388 local terms energy: -268.944238 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -974.339451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.339451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.939451 (E_RNA) where: Base-Base interactions energy: -544.797 where: short stacking energy: -235.261 Base-Backbone interact. energy: -0.995 local terms energy: -261.147561 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -918.373549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.373549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.173549 (E_RNA) where: Base-Base interactions energy: -534.758 where: short stacking energy: -221.240 Base-Backbone interact. energy: 0.169 local terms energy: -223.584253 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -888.636176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.636176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.436176 (E_RNA) where: Base-Base interactions energy: -512.540 where: short stacking energy: -185.490 Base-Backbone interact. energy: 5.708 local terms energy: -221.603943 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -885.186427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.186427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.986427 (E_RNA) where: Base-Base interactions energy: -511.860 where: short stacking energy: -203.426 Base-Backbone interact. energy: 2.503 local terms energy: -206.628759 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -883.744510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.744510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.544510 (E_RNA) where: Base-Base interactions energy: -500.891 where: short stacking energy: -220.538 Base-Backbone interact. energy: 0.497 local terms energy: -214.149921 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1175.034056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.034056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.034056 (E_RNA) where: Base-Base interactions energy: -711.506 where: short stacking energy: -306.388 Base-Backbone interact. energy: -1.624 local terms energy: -299.903655 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -91.335 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1153.233712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.233712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.233712 (E_RNA) where: Base-Base interactions energy: -676.016 where: short stacking energy: -280.200 Base-Backbone interact. energy: -2.301 local terms energy: -303.917705 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -66.169 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -83.720 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1095.476888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.476888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.676888 (E_RNA) where: Base-Base interactions energy: -666.347 where: short stacking energy: -265.528 Base-Backbone interact. energy: -1.323 local terms energy: -255.006199 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -66.437 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1069.275701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.275701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.275701 (E_RNA) where: Base-Base interactions energy: -618.110 where: short stacking energy: -271.267 Base-Backbone interact. energy: -0.726 local terms energy: -279.439754 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -81.850 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1043.962655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.962655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.162655 (E_RNA) where: Base-Base interactions energy: -588.989 where: short stacking energy: -247.336 Base-Backbone interact. energy: -1.126 local terms energy: -281.046816 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -45.941 tors. eta vs tors. theta energy: -71.109 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -956.324299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.324299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.724299 (E_RNA) where: Base-Base interactions energy: -552.061 where: short stacking energy: -239.132 Base-Backbone interact. energy: -0.860 local terms energy: -237.803747 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -938.800939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.800939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.200939 (E_RNA) where: Base-Base interactions energy: -534.977 where: short stacking energy: -228.526 Base-Backbone interact. energy: -0.592 local terms energy: -237.631651 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -62.821 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -938.050072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.050072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.650072 (E_RNA) where: Base-Base interactions energy: -514.373 where: short stacking energy: -213.512 Base-Backbone interact. energy: -0.265 local terms energy: -256.012411 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -58.645 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -861.985058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.985058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.585058 (E_RNA) where: Base-Base interactions energy: -495.648 where: short stacking energy: -199.860 Base-Backbone interact. energy: 0.878 local terms energy: -208.814932 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -888.180161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.180161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.180161 (E_RNA) where: Base-Base interactions energy: -495.175 where: short stacking energy: -198.977 Base-Backbone interact. energy: 0.483 local terms energy: -222.488512 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1170.670351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.670351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.270351 (E_RNA) where: Base-Base interactions energy: -694.342 where: short stacking energy: -289.379 Base-Backbone interact. energy: -1.634 local terms energy: -307.293782 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -96.178 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1153.737738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.737738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.937738 (E_RNA) where: Base-Base interactions energy: -674.478 where: short stacking energy: -287.084 Base-Backbone interact. energy: -1.612 local terms energy: -304.847849 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -84.033 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1130.714692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.714692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.914692 (E_RNA) where: Base-Base interactions energy: -668.487 where: short stacking energy: -273.661 Base-Backbone interact. energy: -0.963 local terms energy: -288.464331 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -74.285 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1079.230194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.230194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.430194 (E_RNA) where: Base-Base interactions energy: -645.741 where: short stacking energy: -280.229 Base-Backbone interact. energy: 0.020 local terms energy: -260.709731 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -81.381 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1041.709193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.709193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.709193 (E_RNA) where: Base-Base interactions energy: -605.176 where: short stacking energy: -240.273 Base-Backbone interact. energy: -1.007 local terms energy: -264.525856 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -67.946 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -969.592119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.592119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.792119 (E_RNA) where: Base-Base interactions energy: -544.430 where: short stacking energy: -227.543 Base-Backbone interact. energy: 1.938 local terms energy: -254.300505 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -69.072 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -947.037581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.037581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.037581 (E_RNA) where: Base-Base interactions energy: -540.192 where: short stacking energy: -229.276 Base-Backbone interact. energy: 0.009 local terms energy: -235.855189 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -904.225905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.225905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.425905 (E_RNA) where: Base-Base interactions energy: -514.064 where: short stacking energy: -205.409 Base-Backbone interact. energy: -0.479 local terms energy: -225.882811 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -915.029923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.029923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.229923 (E_RNA) where: Base-Base interactions energy: -515.770 where: short stacking energy: -210.795 Base-Backbone interact. energy: -1.732 local terms energy: -233.727954 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -59.270 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -862.310008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.310008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.310008 (E_RNA) where: Base-Base interactions energy: -489.434 where: short stacking energy: -198.260 Base-Backbone interact. energy: -1.858 local terms energy: -200.017461 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1180.365169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.365169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.965169 (E_RNA) where: Base-Base interactions energy: -691.143 where: short stacking energy: -289.055 Base-Backbone interact. energy: -1.388 local terms energy: -320.433899 where: bonds (distance) C4'-P energy: -62.378 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -66.841 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -92.773 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1135.626232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.626232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.026232 (E_RNA) where: Base-Base interactions energy: -695.122 where: short stacking energy: -289.252 Base-Backbone interact. energy: -1.058 local terms energy: -273.846145 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -77.118 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1131.605486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.605486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.605486 (E_RNA) where: Base-Base interactions energy: -673.497 where: short stacking energy: -271.616 Base-Backbone interact. energy: -0.542 local terms energy: -286.566420 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -84.641 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1068.988111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.988111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.188111 (E_RNA) where: Base-Base interactions energy: -624.347 where: short stacking energy: -242.907 Base-Backbone interact. energy: 0.525 local terms energy: -272.366803 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -70.064 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1034.962656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.962656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.162656 (E_RNA) where: Base-Base interactions energy: -585.944 where: short stacking energy: -237.480 Base-Backbone interact. energy: -0.889 local terms energy: -275.329335 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -992.863989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.863989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.063989 (E_RNA) where: Base-Base interactions energy: -563.866 where: short stacking energy: -233.603 Base-Backbone interact. energy: 0.020 local terms energy: -256.217792 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -66.834 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -950.698177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.698177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.698177 (E_RNA) where: Base-Base interactions energy: -528.930 where: short stacking energy: -227.929 Base-Backbone interact. energy: -0.373 local terms energy: -250.395429 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -66.054 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -945.873793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.873793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.273793 (E_RNA) where: Base-Base interactions energy: -539.566 where: short stacking energy: -211.405 Base-Backbone interact. energy: -1.118 local terms energy: -239.590092 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -878.007394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.007394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.407394 (E_RNA) where: Base-Base interactions energy: -494.967 where: short stacking energy: -193.468 Base-Backbone interact. energy: -0.554 local terms energy: -216.886015 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -840.372959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.372959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.372959 (E_RNA) where: Base-Base interactions energy: -472.410 where: short stacking energy: -178.001 Base-Backbone interact. energy: -0.208 local terms energy: -196.754723 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1179.838654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.838654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.438654 (E_RNA) where: Base-Base interactions energy: -703.047 where: short stacking energy: -302.957 Base-Backbone interact. energy: -3.258 local terms energy: -306.133014 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -95.428 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1143.230551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.230551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.230551 (E_RNA) where: Base-Base interactions energy: -674.954 where: short stacking energy: -283.944 Base-Backbone interact. energy: -1.741 local terms energy: -295.535650 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -86.217 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1140.371111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.371111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.571111 (E_RNA) where: Base-Base interactions energy: -670.507 where: short stacking energy: -269.069 Base-Backbone interact. energy: 2.581 local terms energy: -299.645570 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -83.849 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1072.380356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.380356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.380356 (E_RNA) where: Base-Base interactions energy: -656.856 where: short stacking energy: -240.954 Base-Backbone interact. energy: -2.088 local terms energy: -251.437068 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -70.013 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1033.616649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.616649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.816649 (E_RNA) where: Base-Base interactions energy: -592.128 where: short stacking energy: -242.650 Base-Backbone interact. energy: -0.715 local terms energy: -267.973046 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -69.780 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1006.531851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.531851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.131851 (E_RNA) where: Base-Base interactions energy: -566.730 where: short stacking energy: -238.642 Base-Backbone interact. energy: -1.026 local terms energy: -271.375277 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -961.451158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.451158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.651158 (E_RNA) where: Base-Base interactions energy: -568.180 where: short stacking energy: -224.935 Base-Backbone interact. energy: 0.821 local terms energy: -230.291806 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -57.493 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -938.888732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.888732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.888732 (E_RNA) where: Base-Base interactions energy: -537.468 where: short stacking energy: -219.530 Base-Backbone interact. energy: -1.346 local terms energy: -229.074191 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -892.982684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.982684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.582684 (E_RNA) where: Base-Base interactions energy: -495.319 where: short stacking energy: -192.020 Base-Backbone interact. energy: -0.927 local terms energy: -229.336735 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -852.393037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.393037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.193037 (E_RNA) where: Base-Base interactions energy: -489.483 where: short stacking energy: -200.971 Base-Backbone interact. energy: -2.143 local terms energy: -200.567692 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1162.645702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.645702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.245702 (E_RNA) where: Base-Base interactions energy: -688.346 where: short stacking energy: -294.069 Base-Backbone interact. energy: -1.047 local terms energy: -305.853075 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -46.694 tors. eta vs tors. theta energy: -81.996 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1151.845552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.845552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.045552 (E_RNA) where: Base-Base interactions energy: -683.563 where: short stacking energy: -298.362 Base-Backbone interact. energy: -1.123 local terms energy: -294.359430 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -85.052 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1118.018332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.018332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.818332 (E_RNA) where: Base-Base interactions energy: -675.525 where: short stacking energy: -278.812 Base-Backbone interact. energy: -1.231 local terms energy: -272.061985 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -76.621 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1086.378395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.378395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.578395 (E_RNA) where: Base-Base interactions energy: -647.461 where: short stacking energy: -267.633 Base-Backbone interact. energy: -0.353 local terms energy: -274.764765 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -78.261 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1030.104222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.104222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.704222 (E_RNA) where: Base-Base interactions energy: -605.050 where: short stacking energy: -261.693 Base-Backbone interact. energy: -0.879 local terms energy: -256.774826 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -66.923 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -980.289050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.289050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.689050 (E_RNA) where: Base-Base interactions energy: -553.768 where: short stacking energy: -234.349 Base-Backbone interact. energy: -0.965 local terms energy: -259.956513 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -985.118294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.118294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.918294 (E_RNA) where: Base-Base interactions energy: -559.642 where: short stacking energy: -237.043 Base-Backbone interact. energy: -0.428 local terms energy: -255.848588 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -922.322562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.322562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.922562 (E_RNA) where: Base-Base interactions energy: -523.302 where: short stacking energy: -220.387 Base-Backbone interact. energy: -0.433 local terms energy: -231.187445 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -917.458134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.458134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.258134 (E_RNA) where: Base-Base interactions energy: -512.223 where: short stacking energy: -210.406 Base-Backbone interact. energy: 1.411 local terms energy: -237.445720 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -882.319936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.319936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.519936 (E_RNA) where: Base-Base interactions energy: -499.618 where: short stacking energy: -198.991 Base-Backbone interact. energy: -1.069 local terms energy: -217.832679 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/vhl_o1-ba49915d_01 ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1158.549360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.549360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.149360 (E_RNA) where: Base-Base interactions energy: -691.512 where: short stacking energy: -283.273 Base-Backbone interact. energy: 0.502 local terms energy: -300.138682 where: bonds (distance) C4'-P energy: -57.533 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -88.598 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1146.219857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.219857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.219857 (E_RNA) where: Base-Base interactions energy: -685.214 where: short stacking energy: -290.410 Base-Backbone interact. energy: -1.132 local terms energy: -288.873482 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -85.972 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1083.356419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.356419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.556419 (E_RNA) where: Base-Base interactions energy: -636.584 where: short stacking energy: -264.237 Base-Backbone interact. energy: -0.654 local terms energy: -282.317892 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -82.650 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1102.968313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.968313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.168313 (E_RNA) where: Base-Base interactions energy: -642.427 where: short stacking energy: -269.040 Base-Backbone interact. energy: -1.074 local terms energy: -286.667163 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -78.806 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1035.417250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.417250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.617250 (E_RNA) where: Base-Base interactions energy: -603.685 where: short stacking energy: -246.771 Base-Backbone interact. energy: -0.365 local terms energy: -258.566628 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -943.410068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.410068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.810068 (E_RNA) where: Base-Base interactions energy: -545.271 where: short stacking energy: -204.257 Base-Backbone interact. energy: -1.983 local terms energy: -239.555738 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -932.368402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.368402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.568402 (E_RNA) where: Base-Base interactions energy: -531.585 where: short stacking energy: -216.313 Base-Backbone interact. energy: -1.342 local terms energy: -235.641106 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -925.008194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.008194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.808194 (E_RNA) where: Base-Base interactions energy: -529.219 where: short stacking energy: -213.420 Base-Backbone interact. energy: -2.205 local terms energy: -224.384329 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -880.664939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.664939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.864939 (E_RNA) where: Base-Base interactions energy: -486.171 where: short stacking energy: -192.904 Base-Backbone interact. energy: 0.978 local terms energy: -231.671120 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -862.681604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.681604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.681604 (E_RNA) where: Base-Base interactions energy: -482.237 where: short stacking energy: -196.754 Base-Backbone interact. energy: -0.833 local terms energy: -226.611354 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1151.170029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.170029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.370029 (E_RNA) where: Base-Base interactions energy: -682.438 where: short stacking energy: -286.371 Base-Backbone interact. energy: -1.137 local terms energy: -303.795833 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -65.337 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -84.059 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1129.268273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.268273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.468273 (E_RNA) where: Base-Base interactions energy: -673.787 where: short stacking energy: -284.180 Base-Backbone interact. energy: -1.512 local terms energy: -281.168537 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -78.550 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1084.871888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.871888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.671888 (E_RNA) where: Base-Base interactions energy: -654.870 where: short stacking energy: -268.901 Base-Backbone interact. energy: 0.541 local terms energy: -261.342826 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1121.632061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.632061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.632061 (E_RNA) where: Base-Base interactions energy: -667.233 where: short stacking energy: -273.900 Base-Backbone interact. energy: -0.335 local terms energy: -283.063604 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -62.915 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -85.078 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1037.370898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.370898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.370898 (E_RNA) where: Base-Base interactions energy: -601.690 where: short stacking energy: -244.940 Base-Backbone interact. energy: -0.811 local terms energy: -263.869374 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -983.769720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.769720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.169720 (E_RNA) where: Base-Base interactions energy: -561.426 where: short stacking energy: -235.821 Base-Backbone interact. energy: -1.443 local terms energy: -255.300961 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -59.112 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -927.260880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.260880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.060880 (E_RNA) where: Base-Base interactions energy: -522.880 where: short stacking energy: -227.846 Base-Backbone interact. energy: -0.836 local terms energy: -243.345235 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -926.232910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.232910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.832910 (E_RNA) where: Base-Base interactions energy: -526.930 where: short stacking energy: -205.981 Base-Backbone interact. energy: -2.152 local terms energy: -229.751530 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -871.463057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.463057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.863057 (E_RNA) where: Base-Base interactions energy: -482.114 where: short stacking energy: -192.553 Base-Backbone interact. energy: -0.247 local terms energy: -223.502407 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -856.562215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.562215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.762215 (E_RNA) where: Base-Base interactions energy: -484.300 where: short stacking energy: -182.525 Base-Backbone interact. energy: 1.843 local terms energy: -210.305139 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1159.032753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.032753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.832753 (E_RNA) where: Base-Base interactions energy: -691.922 where: short stacking energy: -280.998 Base-Backbone interact. energy: 3.387 local terms energy: -301.297047 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -86.969 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1124.976135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.976135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.176135 (E_RNA) where: Base-Base interactions energy: -664.935 where: short stacking energy: -282.981 Base-Backbone interact. energy: 0.237 local terms energy: -287.477872 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -76.744 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1123.943923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.943923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.143923 (E_RNA) where: Base-Base interactions energy: -665.437 where: short stacking energy: -264.992 Base-Backbone interact. energy: -2.606 local terms energy: -283.101633 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1088.241720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.241720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.641720 (E_RNA) where: Base-Base interactions energy: -648.328 where: short stacking energy: -248.195 Base-Backbone interact. energy: -1.920 local terms energy: -272.393481 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1044.755162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.755162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.755162 (E_RNA) where: Base-Base interactions energy: -606.549 where: short stacking energy: -230.120 Base-Backbone interact. energy: -1.526 local terms energy: -265.680311 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -981.000412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.000412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.400412 (E_RNA) where: Base-Base interactions energy: -564.587 where: short stacking energy: -226.568 Base-Backbone interact. energy: -0.598 local terms energy: -250.214563 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -960.587628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.587628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.787628 (E_RNA) where: Base-Base interactions energy: -547.574 where: short stacking energy: -227.346 Base-Backbone interact. energy: -0.450 local terms energy: -239.763518 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -905.915751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.915751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.115751 (E_RNA) where: Base-Base interactions energy: -500.730 where: short stacking energy: -201.229 Base-Backbone interact. energy: -1.159 local terms energy: -240.226988 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -894.939154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.939154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.339154 (E_RNA) where: Base-Base interactions energy: -506.918 where: short stacking energy: -211.422 Base-Backbone interact. energy: -1.025 local terms energy: -221.395605 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -870.335508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.335508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.335508 (E_RNA) where: Base-Base interactions energy: -500.979 where: short stacking energy: -203.855 Base-Backbone interact. energy: -1.180 local terms energy: -206.176171 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1160.608422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.608422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.408422 (E_RNA) where: Base-Base interactions energy: -684.782 where: short stacking energy: -287.631 Base-Backbone interact. energy: -1.319 local terms energy: -305.306874 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -65.657 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -85.683 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1149.017477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.017477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.617477 (E_RNA) where: Base-Base interactions energy: -687.411 where: short stacking energy: -284.033 Base-Backbone interact. energy: -0.544 local terms energy: -293.662256 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -66.181 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -84.271 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1110.162560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.162560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.362560 (E_RNA) where: Base-Base interactions energy: -653.734 where: short stacking energy: -269.566 Base-Backbone interact. energy: -1.053 local terms energy: -282.576248 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -78.667 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1070.213634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.213634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.413634 (E_RNA) where: Base-Base interactions energy: -633.361 where: short stacking energy: -248.645 Base-Backbone interact. energy: -1.273 local terms energy: -262.779103 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1040.517677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.517677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.517677 (E_RNA) where: Base-Base interactions energy: -609.546 where: short stacking energy: -246.703 Base-Backbone interact. energy: -2.250 local terms energy: -266.722377 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -66.478 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -948.719872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.719872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.519872 (E_RNA) where: Base-Base interactions energy: -547.447 where: short stacking energy: -207.097 Base-Backbone interact. energy: -0.313 local terms energy: -231.759068 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -952.262475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.262475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.262475 (E_RNA) where: Base-Base interactions energy: -548.258 where: short stacking energy: -231.573 Base-Backbone interact. energy: -0.530 local terms energy: -241.474314 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -898.635776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.635776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.835776 (E_RNA) where: Base-Base interactions energy: -519.865 where: short stacking energy: -222.119 Base-Backbone interact. energy: -1.226 local terms energy: -213.745333 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -58.296 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -891.371691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.371691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.371691 (E_RNA) where: Base-Base interactions energy: -503.766 where: short stacking energy: -221.131 Base-Backbone interact. energy: -1.027 local terms energy: -215.579093 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -59.242 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -876.213409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.213409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.213409 (E_RNA) where: Base-Base interactions energy: -504.767 where: short stacking energy: -190.398 Base-Backbone interact. energy: 3.417 local terms energy: -221.863056 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1181.299093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.299093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.299093 (E_RNA) where: Base-Base interactions energy: -691.732 where: short stacking energy: -303.253 Base-Backbone interact. energy: -0.958 local terms energy: -317.609533 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -92.586 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1149.340420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.340420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.540420 (E_RNA) where: Base-Base interactions energy: -694.947 where: short stacking energy: -281.125 Base-Backbone interact. energy: -1.347 local terms energy: -280.246403 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -82.887 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1067.619912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.619912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.419912 (E_RNA) where: Base-Base interactions energy: -637.874 where: short stacking energy: -250.873 Base-Backbone interact. energy: -1.319 local terms energy: -259.226360 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1096.308762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.308762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.308762 (E_RNA) where: Base-Base interactions energy: -646.865 where: short stacking energy: -276.573 Base-Backbone interact. energy: -1.714 local terms energy: -285.729602 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -57.484 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -983.212368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.212368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.612368 (E_RNA) where: Base-Base interactions energy: -565.168 where: short stacking energy: -237.305 Base-Backbone interact. energy: -1.662 local terms energy: -250.782497 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1038.116856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.116856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.116856 (E_RNA) where: Base-Base interactions energy: -620.897 where: short stacking energy: -251.847 Base-Backbone interact. energy: -1.326 local terms energy: -253.892934 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -63.507 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -993.001244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.001244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.401244 (E_RNA) where: Base-Base interactions energy: -576.124 where: short stacking energy: -243.232 Base-Backbone interact. energy: -0.371 local terms energy: -250.906245 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -72.846 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -926.298296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.298296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.098296 (E_RNA) where: Base-Base interactions energy: -535.527 where: short stacking energy: -213.824 Base-Backbone interact. energy: -0.620 local terms energy: -220.951448 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -918.275119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.275119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.275119 (E_RNA) where: Base-Base interactions energy: -521.969 where: short stacking energy: -219.106 Base-Backbone interact. energy: -1.062 local terms energy: -224.244374 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -848.789590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.789590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.789590 (E_RNA) where: Base-Base interactions energy: -479.736 where: short stacking energy: -189.131 Base-Backbone interact. energy: -0.068 local terms energy: -206.985544 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1165.839007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.839007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.039007 (E_RNA) where: Base-Base interactions energy: -688.662 where: short stacking energy: -304.963 Base-Backbone interact. energy: -0.748 local terms energy: -303.629645 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -62.908 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -88.476 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1157.864378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.864378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.664378 (E_RNA) where: Base-Base interactions energy: -701.239 where: short stacking energy: -290.173 Base-Backbone interact. energy: 2.790 local terms energy: -290.214931 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -87.951 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1089.344229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.344229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.344229 (E_RNA) where: Base-Base interactions energy: -638.253 where: short stacking energy: -268.754 Base-Backbone interact. energy: -0.248 local terms energy: -279.843865 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -65.750 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -73.232 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1090.042181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.042181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.042181 (E_RNA) where: Base-Base interactions energy: -666.307 where: short stacking energy: -262.756 Base-Backbone interact. energy: -0.288 local terms energy: -261.446816 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1008.349327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.349327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.149327 (E_RNA) where: Base-Base interactions energy: -579.697 where: short stacking energy: -256.226 Base-Backbone interact. energy: -1.741 local terms energy: -257.710784 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -70.548 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1030.620725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.620725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.420725 (E_RNA) where: Base-Base interactions energy: -599.226 where: short stacking energy: -243.507 Base-Backbone interact. energy: -2.272 local terms energy: -259.922696 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -961.008678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.008678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.008678 (E_RNA) where: Base-Base interactions energy: -557.375 where: short stacking energy: -232.192 Base-Backbone interact. energy: -0.417 local terms energy: -241.216575 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -946.616686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.616686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.216686 (E_RNA) where: Base-Base interactions energy: -529.357 where: short stacking energy: -214.651 Base-Backbone interact. energy: -0.836 local terms energy: -249.022838 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -60.254 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -902.416249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.416249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.616249 (E_RNA) where: Base-Base interactions energy: -498.318 where: short stacking energy: -199.474 Base-Backbone interact. energy: -0.450 local terms energy: -239.848215 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -871.535554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.535554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.935554 (E_RNA) where: Base-Base interactions energy: -494.389 where: short stacking energy: -201.805 Base-Backbone interact. energy: 0.234 local terms energy: -211.780988 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1162.514156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.514156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.714156 (E_RNA) where: Base-Base interactions energy: -702.598 where: short stacking energy: -287.691 Base-Backbone interact. energy: -1.693 local terms energy: -285.423229 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -62.935 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -76.550 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1155.174933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.174933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.374933 (E_RNA) where: Base-Base interactions energy: -687.781 where: short stacking energy: -292.351 Base-Backbone interact. energy: 0.845 local terms energy: -295.438588 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -87.361 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1109.456466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.456466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.656466 (E_RNA) where: Base-Base interactions energy: -664.030 where: short stacking energy: -267.661 Base-Backbone interact. energy: -0.816 local terms energy: -280.810765 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -77.090 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1054.545254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.545254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.345254 (E_RNA) where: Base-Base interactions energy: -604.660 where: short stacking energy: -254.105 Base-Backbone interact. energy: -0.233 local terms energy: -280.451933 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -75.262 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1039.327184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.327184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.727184 (E_RNA) where: Base-Base interactions energy: -610.410 where: short stacking energy: -259.041 Base-Backbone interact. energy: 2.422 local terms energy: -265.738785 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -75.160 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -969.707990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.707990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.507990 (E_RNA) where: Base-Base interactions energy: -548.248 where: short stacking energy: -223.114 Base-Backbone interact. energy: 1.274 local terms energy: -253.534210 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -62.057 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -66.875 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -936.178685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.178685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.178685 (E_RNA) where: Base-Base interactions energy: -537.952 where: short stacking energy: -225.216 Base-Backbone interact. energy: -1.431 local terms energy: -234.795780 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -952.890314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.890314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.090314 (E_RNA) where: Base-Base interactions energy: -567.043 where: short stacking energy: -235.235 Base-Backbone interact. energy: 1.623 local terms energy: -223.670550 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -915.825958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.825958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.825958 (E_RNA) where: Base-Base interactions energy: -531.622 where: short stacking energy: -207.896 Base-Backbone interact. energy: -1.083 local terms energy: -212.120549 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -847.113111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.113111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.113111 (E_RNA) where: Base-Base interactions energy: -473.147 where: short stacking energy: -193.166 Base-Backbone interact. energy: 1.490 local terms energy: -213.455696 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1174.966692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.966692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.166692 (E_RNA) where: Base-Base interactions energy: -707.711 where: short stacking energy: -289.816 Base-Backbone interact. energy: -1.399 local terms energy: -293.056949 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -64.938 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -85.358 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1147.536393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.536393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.536393 (E_RNA) where: Base-Base interactions energy: -681.174 where: short stacking energy: -279.536 Base-Backbone interact. energy: -0.463 local terms energy: -294.898705 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -84.937 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1097.032975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.032975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.232975 (E_RNA) where: Base-Base interactions energy: -659.838 where: short stacking energy: -272.185 Base-Backbone interact. energy: -0.496 local terms energy: -272.898450 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1048.163591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.163591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.363591 (E_RNA) where: Base-Base interactions energy: -596.889 where: short stacking energy: -257.320 Base-Backbone interact. energy: -0.673 local terms energy: -277.801279 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -77.180 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1058.358753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.358753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.958753 (E_RNA) where: Base-Base interactions energy: -625.512 where: short stacking energy: -261.297 Base-Backbone interact. energy: -0.216 local terms energy: -265.230429 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -71.956 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -977.868079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.868079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.268079 (E_RNA) where: Base-Base interactions energy: -551.183 where: short stacking energy: -233.198 Base-Backbone interact. energy: -1.004 local terms energy: -260.080771 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -956.904858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.904858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.704858 (E_RNA) where: Base-Base interactions energy: -543.625 where: short stacking energy: -243.202 Base-Backbone interact. energy: -1.475 local terms energy: -242.604428 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -925.921741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.921741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.921741 (E_RNA) where: Base-Base interactions energy: -535.532 where: short stacking energy: -212.834 Base-Backbone interact. energy: -2.663 local terms energy: -216.727171 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: -171.000 (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: 283 Temperature: 1.300000 Total energy: -907.864066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.864066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.064066 (E_RNA) where: Base-Base interactions energy: -537.773 where: short stacking energy: -218.930 Base-Backbone interact. energy: 2.388 local terms energy: -217.678560 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -814.879954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.879954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.279954 (E_RNA) where: Base-Base interactions energy: -462.180 where: short stacking energy: -179.309 Base-Backbone interact. energy: -2.169 local terms energy: -193.931461 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1179.531070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.531070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.731070 (E_RNA) where: Base-Base interactions energy: -710.687 where: short stacking energy: -302.568 Base-Backbone interact. energy: -0.534 local terms energy: -295.509759 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -86.711 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1159.885178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.885178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.085178 (E_RNA) where: Base-Base interactions energy: -692.854 where: short stacking energy: -297.329 Base-Backbone interact. energy: -1.562 local terms energy: -292.669286 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1084.953820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.953820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.553820 (E_RNA) where: Base-Base interactions energy: -667.264 where: short stacking energy: -270.237 Base-Backbone interact. energy: -0.213 local terms energy: -250.076950 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1042.235219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.235219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.035219 (E_RNA) where: Base-Base interactions energy: -609.992 where: short stacking energy: -244.081 Base-Backbone interact. energy: -0.134 local terms energy: -262.908602 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1038.006257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.006257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.006257 (E_RNA) where: Base-Base interactions energy: -625.852 where: short stacking energy: -254.212 Base-Backbone interact. energy: -0.380 local terms energy: -249.774659 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -969.019669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.019669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.019669 (E_RNA) where: Base-Base interactions energy: -534.040 where: short stacking energy: -228.621 Base-Backbone interact. energy: -1.061 local terms energy: -271.918374 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -60.117 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -66.325 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -966.274444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.274444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.874444 (E_RNA) where: Base-Base interactions energy: -541.621 where: short stacking energy: -215.447 Base-Backbone interact. energy: 0.205 local terms energy: -257.458384 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -902.339502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.339502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.939502 (E_RNA) where: Base-Base interactions energy: -503.572 where: short stacking energy: -181.847 Base-Backbone interact. energy: -0.177 local terms energy: -231.191300 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -939.519847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.519847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.319847 (E_RNA) where: Base-Base interactions energy: -536.588 where: short stacking energy: -229.607 Base-Backbone interact. energy: 0.237 local terms energy: -233.968665 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -66.559 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -833.802629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.802629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.002629 (E_RNA) where: Base-Base interactions energy: -464.687 where: short stacking energy: -178.425 Base-Backbone interact. energy: 0.118 local terms energy: -205.433588 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1174.134840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.134840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.334840 (E_RNA) where: Base-Base interactions energy: -686.364 where: short stacking energy: -294.022 Base-Backbone interact. energy: -0.856 local terms energy: -314.114672 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -93.108 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1171.846458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.846458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.046458 (E_RNA) where: Base-Base interactions energy: -701.768 where: short stacking energy: -295.996 Base-Backbone interact. energy: -1.678 local terms energy: -295.600960 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -86.397 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1120.959031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.959031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.359031 (E_RNA) where: Base-Base interactions energy: -680.192 where: short stacking energy: -270.683 Base-Backbone interact. energy: -1.998 local terms energy: -273.169110 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -73.605 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1062.851502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.851502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.851502 (E_RNA) where: Base-Base interactions energy: -614.416 where: short stacking energy: -261.394 Base-Backbone interact. energy: 0.386 local terms energy: -277.821091 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -75.279 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1018.099557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.099557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.099557 (E_RNA) where: Base-Base interactions energy: -573.141 where: short stacking energy: -251.296 Base-Backbone interact. energy: -0.050 local terms energy: -273.908172 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -69.510 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -986.644991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.644991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.444991 (E_RNA) where: Base-Base interactions energy: -567.774 where: short stacking energy: -221.286 Base-Backbone interact. energy: -1.851 local terms energy: -247.819492 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -944.718497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.718497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.318497 (E_RNA) where: Base-Base interactions energy: -542.658 where: short stacking energy: -229.736 Base-Backbone interact. energy: -1.429 local terms energy: -242.231839 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -68.237 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -951.293514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.293514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.293514 (E_RNA) where: Base-Base interactions energy: -547.785 where: short stacking energy: -229.890 Base-Backbone interact. energy: 2.441 local terms energy: -234.949022 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -895.453445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.453445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.453445 (E_RNA) where: Base-Base interactions energy: -509.615 where: short stacking energy: -202.097 Base-Backbone interact. energy: 2.392 local terms energy: -217.230999 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -836.144432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.144432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.344432 (E_RNA) where: Base-Base interactions energy: -459.349 where: short stacking energy: -180.798 Base-Backbone interact. energy: -2.307 local terms energy: -210.688401 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1176.996944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.996944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.196944 (E_RNA) where: Base-Base interactions energy: -693.541 where: short stacking energy: -280.059 Base-Backbone interact. energy: -1.445 local terms energy: -309.210698 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -64.140 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -90.865 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1171.666390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.666390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.866390 (E_RNA) where: Base-Base interactions energy: -693.561 where: short stacking energy: -291.033 Base-Backbone interact. energy: 1.185 local terms energy: -306.490842 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -84.181 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1099.826899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.826899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.026899 (E_RNA) where: Base-Base interactions energy: -633.189 where: short stacking energy: -267.217 Base-Backbone interact. energy: -2.420 local terms energy: -291.418414 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -49.999 tors. eta vs tors. theta energy: -78.406 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1096.150871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.150871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.350871 (E_RNA) where: Base-Base interactions energy: -665.205 where: short stacking energy: -280.116 Base-Backbone interact. energy: -2.736 local terms energy: -264.409749 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -72.785 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1032.386355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.386355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.586355 (E_RNA) where: Base-Base interactions energy: -598.298 where: short stacking energy: -267.023 Base-Backbone interact. energy: -0.898 local terms energy: -260.390373 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -80.853 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -974.398850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.398850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.598850 (E_RNA) where: Base-Base interactions energy: -555.417 where: short stacking energy: -229.134 Base-Backbone interact. energy: 1.531 local terms energy: -247.713636 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -960.525221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.525221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.925221 (E_RNA) where: Base-Base interactions energy: -549.219 where: short stacking energy: -230.543 Base-Backbone interact. energy: -0.691 local terms energy: -245.015405 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -71.354 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -930.694566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.694566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.294566 (E_RNA) where: Base-Base interactions energy: -518.613 where: short stacking energy: -207.918 Base-Backbone interact. energy: -0.984 local terms energy: -243.697460 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -877.891741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.891741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.691741 (E_RNA) where: Base-Base interactions energy: -483.221 where: short stacking energy: -200.476 Base-Backbone interact. energy: -0.011 local terms energy: -234.460162 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -859.569110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.569110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.969110 (E_RNA) where: Base-Base interactions energy: -496.108 where: short stacking energy: -190.176 Base-Backbone interact. energy: -0.190 local terms energy: -197.671618 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1169.412617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.412617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.612617 (E_RNA) where: Base-Base interactions energy: -700.975 where: short stacking energy: -283.158 Base-Backbone interact. energy: 0.476 local terms energy: -296.113467 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -84.716 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1149.770951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.770951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.770951 (E_RNA) where: Base-Base interactions energy: -688.146 where: short stacking energy: -282.578 Base-Backbone interact. energy: -2.109 local terms energy: -288.515892 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -83.337 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1095.240894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.240894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.240894 (E_RNA) where: Base-Base interactions energy: -631.940 where: short stacking energy: -266.336 Base-Backbone interact. energy: -2.285 local terms energy: -290.015986 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -80.641 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1095.937067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.937067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.337067 (E_RNA) where: Base-Base interactions energy: -652.635 where: short stacking energy: -267.722 Base-Backbone interact. energy: -1.363 local terms energy: -276.338826 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1018.462281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.462281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.262281 (E_RNA) where: Base-Base interactions energy: -587.571 where: short stacking energy: -252.014 Base-Backbone interact. energy: -1.390 local terms energy: -260.300870 where: bonds (distance) C4'-P energy: -56.492 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -978.898732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.898732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.298732 (E_RNA) where: Base-Base interactions energy: -560.456 where: short stacking energy: -226.898 Base-Backbone interact. energy: -0.931 local terms energy: -251.911320 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -63.781 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -979.590453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.590453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.990453 (E_RNA) where: Base-Base interactions energy: -587.714 where: short stacking energy: -235.542 Base-Backbone interact. energy: -0.009 local terms energy: -226.266718 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -895.206439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.206439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.606439 (E_RNA) where: Base-Base interactions energy: -529.518 where: short stacking energy: -195.681 Base-Backbone interact. energy: 0.840 local terms energy: -200.929125 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -871.785010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.785010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.985010 (E_RNA) where: Base-Base interactions energy: -489.129 where: short stacking energy: -200.511 Base-Backbone interact. energy: -1.507 local terms energy: -217.348932 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -879.942553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.942553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.542553 (E_RNA) where: Base-Base interactions energy: -505.936 where: short stacking energy: -210.523 Base-Backbone interact. energy: -0.737 local terms energy: -205.870002 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1174.130633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.130633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.130633 (E_RNA) where: Base-Base interactions energy: -702.923 where: short stacking energy: -282.202 Base-Backbone interact. energy: -0.979 local terms energy: -299.228902 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -65.424 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -89.905 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1171.742741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.742741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.742741 (E_RNA) where: Base-Base interactions energy: -705.338 where: short stacking energy: -298.824 Base-Backbone interact. energy: -2.466 local terms energy: -292.938704 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -84.494 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1106.540278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.540278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.940278 (E_RNA) where: Base-Base interactions energy: -661.044 where: short stacking energy: -274.128 Base-Backbone interact. energy: -1.779 local terms energy: -278.118087 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -85.012 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1052.395124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.395124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.195124 (E_RNA) where: Base-Base interactions energy: -615.961 where: short stacking energy: -267.931 Base-Backbone interact. energy: 1.045 local terms energy: -268.278382 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -70.564 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1024.957136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.957136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.157136 (E_RNA) where: Base-Base interactions energy: -586.744 where: short stacking energy: -256.717 Base-Backbone interact. energy: -1.152 local terms energy: -273.261213 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -78.931 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1005.137872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.137872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.337872 (E_RNA) where: Base-Base interactions energy: -594.234 where: short stacking energy: -233.733 Base-Backbone interact. energy: -1.422 local terms energy: -236.682508 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -66.858 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -954.887417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.887417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.087417 (E_RNA) where: Base-Base interactions energy: -565.557 where: short stacking energy: -227.593 Base-Backbone interact. energy: -1.437 local terms energy: -215.093111 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -927.623620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.623620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.023620 (E_RNA) where: Base-Base interactions energy: -543.464 where: short stacking energy: -217.986 Base-Backbone interact. energy: -0.004 local terms energy: -218.555640 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -57.747 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -887.796611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.796611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.396611 (E_RNA) where: Base-Base interactions energy: -491.215 where: short stacking energy: -180.258 Base-Backbone interact. energy: -1.059 local terms energy: -228.123002 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -844.351251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.351251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.751251 (E_RNA) where: Base-Base interactions energy: -476.631 where: short stacking energy: -193.692 Base-Backbone interact. energy: -2.667 local terms energy: -199.453699 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1168.734377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.734377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.334377 (E_RNA) where: Base-Base interactions energy: -702.768 where: short stacking energy: -294.223 Base-Backbone interact. energy: -1.349 local terms energy: -297.217436 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -62.377 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -90.038 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1159.502982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.502982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.702982 (E_RNA) where: Base-Base interactions energy: -688.395 where: short stacking energy: -299.814 Base-Backbone interact. energy: -3.192 local terms energy: -295.116620 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -91.055 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1096.734595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.734595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.334595 (E_RNA) where: Base-Base interactions energy: -655.720 where: short stacking energy: -268.422 Base-Backbone interact. energy: -0.192 local terms energy: -273.422726 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -81.784 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1031.547870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.547870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.547870 (E_RNA) where: Base-Base interactions energy: -588.298 where: short stacking energy: -248.164 Base-Backbone interact. energy: 0.390 local terms energy: -272.639493 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -74.304 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1006.069767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.069767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.069767 (E_RNA) where: Base-Base interactions energy: -588.644 where: short stacking energy: -255.300 Base-Backbone interact. energy: -0.677 local terms energy: -254.748814 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1009.989957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.989957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.189957 (E_RNA) where: Base-Base interactions energy: -573.865 where: short stacking energy: -251.367 Base-Backbone interact. energy: -1.079 local terms energy: -271.245654 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -65.528 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -940.323034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.323034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.523034 (E_RNA) where: Base-Base interactions energy: -522.880 where: short stacking energy: -212.118 Base-Backbone interact. energy: -2.739 local terms energy: -241.903920 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -59.967 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -926.483738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.483738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.283738 (E_RNA) where: Base-Base interactions energy: -533.102 where: short stacking energy: -212.218 Base-Backbone interact. energy: -1.795 local terms energy: -222.386771 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -896.478758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.478758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.278758 (E_RNA) where: Base-Base interactions energy: -518.382 where: short stacking energy: -216.208 Base-Backbone interact. energy: -0.885 local terms energy: -208.011871 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -820.930052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.930052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.130052 (E_RNA) where: Base-Base interactions energy: -457.561 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.215 local terms energy: -199.353437 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1165.898629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.898629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.898629 (E_RNA) where: Base-Base interactions energy: -687.827 where: short stacking energy: -276.835 Base-Backbone interact. energy: -1.352 local terms energy: -305.719067 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -49.914 tors. eta vs tors. theta energy: -82.980 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1167.250969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.250969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.450969 (E_RNA) where: Base-Base interactions energy: -688.677 where: short stacking energy: -294.535 Base-Backbone interact. energy: -0.833 local terms energy: -304.940929 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -49.845 tors. eta vs tors. theta energy: -85.187 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1081.354987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.354987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.754987 (E_RNA) where: Base-Base interactions energy: -641.943 where: short stacking energy: -245.943 Base-Backbone interact. energy: -2.592 local terms energy: -271.219800 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1031.657751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.657751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.857751 (E_RNA) where: Base-Base interactions energy: -590.888 where: short stacking energy: -235.371 Base-Backbone interact. energy: -1.602 local terms energy: -266.366997 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1017.656194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.656194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.656194 (E_RNA) where: Base-Base interactions energy: -585.603 where: short stacking energy: -247.203 Base-Backbone interact. energy: -0.845 local terms energy: -260.208241 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -71.307 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -985.304497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.304497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.504497 (E_RNA) where: Base-Base interactions energy: -569.951 where: short stacking energy: -231.427 Base-Backbone interact. energy: -0.018 local terms energy: -242.535696 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -972.639716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.639716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.439716 (E_RNA) where: Base-Base interactions energy: -551.253 where: short stacking energy: -212.141 Base-Backbone interact. energy: -0.479 local terms energy: -251.708116 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -63.347 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -893.019471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.019471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.219471 (E_RNA) where: Base-Base interactions energy: -489.161 where: short stacking energy: -186.520 Base-Backbone interact. energy: 2.829 local terms energy: -233.887575 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -882.018255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.018255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.418255 (E_RNA) where: Base-Base interactions energy: -505.689 where: short stacking energy: -206.120 Base-Backbone interact. energy: 2.001 local terms energy: -212.730503 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -827.671450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.671450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.871450 (E_RNA) where: Base-Base interactions energy: -460.352 where: short stacking energy: -178.549 Base-Backbone interact. energy: -0.896 local terms energy: -202.622996 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1165.097801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.097801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.897801 (E_RNA) where: Base-Base interactions energy: -696.490 where: short stacking energy: -282.946 Base-Backbone interact. energy: -1.049 local terms energy: -298.358632 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -86.686 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1152.701751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.701751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.901751 (E_RNA) where: Base-Base interactions energy: -688.421 where: short stacking energy: -292.104 Base-Backbone interact. energy: -2.050 local terms energy: -289.431461 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -63.295 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -80.796 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1110.484050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.484050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.684050 (E_RNA) where: Base-Base interactions energy: -672.615 where: short stacking energy: -289.773 Base-Backbone interact. energy: -1.869 local terms energy: -272.200402 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -82.566 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1040.401728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.401728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.401728 (E_RNA) where: Base-Base interactions energy: -612.534 where: short stacking energy: -247.006 Base-Backbone interact. energy: -0.478 local terms energy: -256.390099 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1014.591235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.591235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.791235 (E_RNA) where: Base-Base interactions energy: -579.380 where: short stacking energy: -238.405 Base-Backbone interact. energy: -0.934 local terms energy: -261.476835 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -985.784878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.784878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.384878 (E_RNA) where: Base-Base interactions energy: -571.035 where: short stacking energy: -237.088 Base-Backbone interact. energy: -1.159 local terms energy: -246.191315 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -953.825565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.825565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.025565 (E_RNA) where: Base-Base interactions energy: -545.875 where: short stacking energy: -209.467 Base-Backbone interact. energy: 0.404 local terms energy: -235.554887 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -934.986448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.986448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.586448 (E_RNA) where: Base-Base interactions energy: -532.011 where: short stacking energy: -211.818 Base-Backbone interact. energy: -0.125 local terms energy: -235.449869 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -894.345960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.345960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.945960 (E_RNA) where: Base-Base interactions energy: -521.730 where: short stacking energy: -204.517 Base-Backbone interact. energy: 1.795 local terms energy: -207.010224 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -842.843074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.843074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.443074 (E_RNA) where: Base-Base interactions energy: -465.112 where: short stacking energy: -190.155 Base-Backbone interact. energy: -2.662 local terms energy: -216.669874 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1170.303430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.303430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.303430 (E_RNA) where: Base-Base interactions energy: -693.366 where: short stacking energy: -282.221 Base-Backbone interact. energy: -2.450 local terms energy: -303.487088 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -66.352 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -81.589 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1145.568740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.568740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.568740 (E_RNA) where: Base-Base interactions energy: -684.291 where: short stacking energy: -293.342 Base-Backbone interact. energy: -1.454 local terms energy: -288.824494 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1128.754138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.754138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.154138 (E_RNA) where: Base-Base interactions energy: -672.267 where: short stacking energy: -284.893 Base-Backbone interact. energy: 1.278 local terms energy: -292.165390 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -82.099 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1032.494932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.494932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.294932 (E_RNA) where: Base-Base interactions energy: -598.806 where: short stacking energy: -264.701 Base-Backbone interact. energy: -1.193 local terms energy: -263.296265 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -74.799 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1037.906326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.906326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.106326 (E_RNA) where: Base-Base interactions energy: -614.605 where: short stacking energy: -268.357 Base-Backbone interact. energy: -1.719 local terms energy: -257.782287 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -76.992 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1006.182831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.182831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.782831 (E_RNA) where: Base-Base interactions energy: -577.940 where: short stacking energy: -232.875 Base-Backbone interact. energy: -0.720 local terms energy: -260.122684 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -70.261 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -980.014571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.014571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.014571 (E_RNA) where: Base-Base interactions energy: -562.644 where: short stacking energy: -242.811 Base-Backbone interact. energy: -1.223 local terms energy: -245.147642 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -60.523 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -944.734625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.734625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.934625 (E_RNA) where: Base-Base interactions energy: -539.374 where: short stacking energy: -228.128 Base-Backbone interact. energy: 0.005 local terms energy: -232.565800 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -896.552871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.552871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.152871 (E_RNA) where: Base-Base interactions energy: -498.574 where: short stacking energy: -207.842 Base-Backbone interact. energy: -0.789 local terms energy: -229.790154 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -842.613825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.613825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.013825 (E_RNA) where: Base-Base interactions energy: -494.525 where: short stacking energy: -197.140 Base-Backbone interact. energy: -0.602 local terms energy: -190.886485 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1150.036760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.036760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.036760 (E_RNA) where: Base-Base interactions energy: -683.712 where: short stacking energy: -288.878 Base-Backbone interact. energy: -1.110 local terms energy: -294.215295 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -86.593 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1159.863072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.863072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.863072 (E_RNA) where: Base-Base interactions energy: -677.121 where: short stacking energy: -276.851 Base-Backbone interact. energy: -1.614 local terms energy: -310.127566 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -86.676 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1128.294171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.294171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.494171 (E_RNA) where: Base-Base interactions energy: -680.269 where: short stacking energy: -274.131 Base-Backbone interact. energy: 0.622 local terms energy: -284.847423 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -78.001 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1056.672848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.672848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.872848 (E_RNA) where: Base-Base interactions energy: -628.662 where: short stacking energy: -262.456 Base-Backbone interact. energy: -1.430 local terms energy: -262.780696 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -75.736 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -979.495107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.495107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.495107 (E_RNA) where: Base-Base interactions energy: -564.866 where: short stacking energy: -232.143 Base-Backbone interact. energy: 3.000 local terms energy: -246.628822 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -62.396 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -996.917088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.917088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.917088 (E_RNA) where: Base-Base interactions energy: -569.882 where: short stacking energy: -233.655 Base-Backbone interact. energy: -0.618 local terms energy: -255.417659 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -68.846 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -975.184949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.184949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.184949 (E_RNA) where: Base-Base interactions energy: -553.590 where: short stacking energy: -240.164 Base-Backbone interact. energy: -0.998 local terms energy: -249.597271 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -69.269 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -973.579667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.579667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.379667 (E_RNA) where: Base-Base interactions energy: -576.367 where: short stacking energy: -235.261 Base-Backbone interact. energy: -0.355 local terms energy: -236.657191 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -899.302086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.302086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.902086 (E_RNA) where: Base-Base interactions energy: -521.848 where: short stacking energy: -208.849 Base-Backbone interact. energy: -0.741 local terms energy: -209.313082 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -883.889167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.889167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.289167 (E_RNA) where: Base-Base interactions energy: -520.328 where: short stacking energy: -197.039 Base-Backbone interact. energy: 3.830 local terms energy: -201.791191 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1174.525862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.525862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.725862 (E_RNA) where: Base-Base interactions energy: -703.181 where: short stacking energy: -284.816 Base-Backbone interact. energy: -2.051 local terms energy: -296.493659 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -83.431 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1133.030248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.030248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.230248 (E_RNA) where: Base-Base interactions energy: -652.682 where: short stacking energy: -293.412 Base-Backbone interact. energy: -1.856 local terms energy: -305.692775 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -86.628 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1120.194202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.194202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.194202 (E_RNA) where: Base-Base interactions energy: -678.813 where: short stacking energy: -287.779 Base-Backbone interact. energy: -2.432 local terms energy: -276.948950 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -81.399 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1064.504026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.504026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.904026 (E_RNA) where: Base-Base interactions energy: -616.893 where: short stacking energy: -270.105 Base-Backbone interact. energy: -1.410 local terms energy: -280.601823 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -88.831 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1016.294057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.294057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.494057 (E_RNA) where: Base-Base interactions energy: -571.904 where: short stacking energy: -238.216 Base-Backbone interact. energy: -2.208 local terms energy: -269.382334 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -976.374204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.374204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.374204 (E_RNA) where: Base-Base interactions energy: -561.594 where: short stacking energy: -227.445 Base-Backbone interact. energy: 0.370 local terms energy: -244.150455 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -969.379788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.379788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.179788 (E_RNA) where: Base-Base interactions energy: -560.672 where: short stacking energy: -234.099 Base-Backbone interact. energy: -1.299 local terms energy: -238.209126 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -927.898881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.898881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.698881 (E_RNA) where: Base-Base interactions energy: -512.565 where: short stacking energy: -216.770 Base-Backbone interact. energy: -3.510 local terms energy: -242.623956 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -61.169 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -903.119965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.119965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.719965 (E_RNA) where: Base-Base interactions energy: -515.843 where: short stacking energy: -228.977 Base-Backbone interact. energy: 0.675 local terms energy: -229.552091 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -825.757745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.757745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.157745 (E_RNA) where: Base-Base interactions energy: -474.733 where: short stacking energy: -188.579 Base-Backbone interact. energy: -1.144 local terms energy: -193.281486 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1182.414422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.414422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.614422 (E_RNA) where: Base-Base interactions energy: -707.494 where: short stacking energy: -306.009 Base-Backbone interact. energy: -1.053 local terms energy: -301.066929 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -89.359 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1137.214835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.214835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.414835 (E_RNA) where: Base-Base interactions energy: -663.817 where: short stacking energy: -280.906 Base-Backbone interact. energy: -1.843 local terms energy: -298.754125 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -82.410 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1094.998559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.998559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.198559 (E_RNA) where: Base-Base interactions energy: -630.283 where: short stacking energy: -247.129 Base-Backbone interact. energy: -2.193 local terms energy: -298.722435 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -52.968 tors. eta vs tors. theta energy: -72.015 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1058.016134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.016134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.216134 (E_RNA) where: Base-Base interactions energy: -612.437 where: short stacking energy: -272.341 Base-Backbone interact. energy: -1.287 local terms energy: -271.492353 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -69.433 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1005.634392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.634392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.434392 (E_RNA) where: Base-Base interactions energy: -559.370 where: short stacking energy: -229.130 Base-Backbone interact. energy: -0.865 local terms energy: -276.199624 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -996.992376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.992376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.192376 (E_RNA) where: Base-Base interactions energy: -575.281 where: short stacking energy: -220.791 Base-Backbone interact. energy: -0.154 local terms energy: -257.757907 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -59.792 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -925.190997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.190997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.390997 (E_RNA) where: Base-Base interactions energy: -536.392 where: short stacking energy: -208.846 Base-Backbone interact. energy: -2.359 local terms energy: -213.640543 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -947.029225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.029225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.629225 (E_RNA) where: Base-Base interactions energy: -534.155 where: short stacking energy: -217.995 Base-Backbone interact. energy: 1.338 local terms energy: -246.812031 where: bonds (distance) C4'-P energy: -58.374 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -903.814956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.814956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.814956 (E_RNA) where: Base-Base interactions energy: -508.173 where: short stacking energy: -197.760 Base-Backbone interact. energy: 1.996 local terms energy: -226.637738 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -843.874256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.874256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.474256 (E_RNA) where: Base-Base interactions energy: -490.752 where: short stacking energy: -186.998 Base-Backbone interact. energy: -2.094 local terms energy: -192.628198 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1166.849576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.849576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.049576 (E_RNA) where: Base-Base interactions energy: -690.478 where: short stacking energy: -287.066 Base-Backbone interact. energy: 0.030 local terms energy: -303.601523 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -88.523 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1144.855796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.855796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.455796 (E_RNA) where: Base-Base interactions energy: -677.477 where: short stacking energy: -272.065 Base-Backbone interact. energy: -1.121 local terms energy: -298.857768 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -83.516 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1111.233781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.233781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.633781 (E_RNA) where: Base-Base interactions energy: -677.112 where: short stacking energy: -274.382 Base-Backbone interact. energy: -0.849 local terms energy: -267.672491 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -79.134 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1052.092578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.092578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.292578 (E_RNA) where: Base-Base interactions energy: -635.416 where: short stacking energy: -259.656 Base-Backbone interact. energy: 1.798 local terms energy: -254.674117 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1004.979877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.979877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.579877 (E_RNA) where: Base-Base interactions energy: -561.344 where: short stacking energy: -243.692 Base-Backbone interact. energy: -0.483 local terms energy: -275.753118 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1010.334086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.334086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.134086 (E_RNA) where: Base-Base interactions energy: -584.052 where: short stacking energy: -244.712 Base-Backbone interact. energy: -1.365 local terms energy: -255.717122 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -972.215288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.215288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.215288 (E_RNA) where: Base-Base interactions energy: -543.839 where: short stacking energy: -229.110 Base-Backbone interact. energy: -0.308 local terms energy: -257.069065 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -923.711102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.711102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.511102 (E_RNA) where: Base-Base interactions energy: -528.937 where: short stacking energy: -229.596 Base-Backbone interact. energy: -1.444 local terms energy: -224.129626 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -895.701423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.701423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.301423 (E_RNA) where: Base-Base interactions energy: -519.692 where: short stacking energy: -210.994 Base-Backbone interact. energy: -1.563 local terms energy: -207.046410 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -842.745643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.745643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.345643 (E_RNA) where: Base-Base interactions energy: -474.160 where: short stacking energy: -172.772 Base-Backbone interact. energy: -1.225 local terms energy: -208.961318 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1175.636470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.636470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.436470 (E_RNA) where: Base-Base interactions energy: -710.645 where: short stacking energy: -290.336 Base-Backbone interact. energy: -0.550 local terms energy: -295.240904 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -84.824 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1127.155516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.155516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.555516 (E_RNA) where: Base-Base interactions energy: -673.090 where: short stacking energy: -292.587 Base-Backbone interact. energy: -1.237 local terms energy: -287.228355 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -66.149 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -89.342 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1132.341825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.341825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.141825 (E_RNA) where: Base-Base interactions energy: -673.945 where: short stacking energy: -279.618 Base-Backbone interact. energy: -1.279 local terms energy: -287.917026 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -85.127 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1017.980168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.980168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.180168 (E_RNA) where: Base-Base interactions energy: -586.452 where: short stacking energy: -248.492 Base-Backbone interact. energy: -1.710 local terms energy: -257.018271 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -68.650 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1002.533755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.533755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.933755 (E_RNA) where: Base-Base interactions energy: -581.202 where: short stacking energy: -237.483 Base-Backbone interact. energy: 0.782 local terms energy: -256.513754 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -60.770 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -998.230529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.230529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.030529 (E_RNA) where: Base-Base interactions energy: -573.822 where: short stacking energy: -236.338 Base-Backbone interact. energy: 0.688 local terms energy: -255.897363 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -66.998 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -990.260899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.260899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.660899 (E_RNA) where: Base-Base interactions energy: -583.309 where: short stacking energy: -234.989 Base-Backbone interact. energy: -1.222 local terms energy: -240.129694 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -931.303847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.303847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.903848 (E_RNA) where: Base-Base interactions energy: -537.061 where: short stacking energy: -225.058 Base-Backbone interact. energy: -1.590 local terms energy: -225.253305 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -910.140042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.140042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.540042 (E_RNA) where: Base-Base interactions energy: -527.117 where: short stacking energy: -206.696 Base-Backbone interact. energy: -0.396 local terms energy: -217.026306 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -880.487509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.487509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.087509 (E_RNA) where: Base-Base interactions energy: -497.019 where: short stacking energy: -178.820 Base-Backbone interact. energy: -1.625 local terms energy: -214.443946 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1171.679361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.679361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.679361 (E_RNA) where: Base-Base interactions energy: -712.292 where: short stacking energy: -295.155 Base-Backbone interact. energy: -1.845 local terms energy: -295.542601 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -86.456 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1148.587868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.587868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.187868 (E_RNA) where: Base-Base interactions energy: -680.946 where: short stacking energy: -292.670 Base-Backbone interact. energy: -2.115 local terms energy: -298.127022 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -61.891 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -83.676 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1049.707146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.707146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.907146 (E_RNA) where: Base-Base interactions energy: -589.513 where: short stacking energy: -242.086 Base-Backbone interact. energy: -2.083 local terms energy: -285.311681 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -61.150 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -72.310 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1098.856355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.856355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.856355 (E_RNA) where: Base-Base interactions energy: -657.517 where: short stacking energy: -274.739 Base-Backbone interact. energy: -1.237 local terms energy: -278.102462 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -77.402 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1009.901107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.901107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.301107 (E_RNA) where: Base-Base interactions energy: -595.268 where: short stacking energy: -251.774 Base-Backbone interact. energy: 5.324 local terms energy: -254.356566 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -974.938389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.938389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.338389 (E_RNA) where: Base-Base interactions energy: -572.028 where: short stacking energy: -233.417 Base-Backbone interact. energy: -1.410 local terms energy: -235.900666 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -946.511924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.511924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.311924 (E_RNA) where: Base-Base interactions energy: -540.354 where: short stacking energy: -219.067 Base-Backbone interact. energy: -0.725 local terms energy: -236.232198 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -922.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.507734 (E_RNA) where: Base-Base interactions energy: -514.493 where: short stacking energy: -211.275 Base-Backbone interact. energy: -0.795 local terms energy: -238.219452 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -885.561379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.561379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.561379 (E_RNA) where: Base-Base interactions energy: -500.293 where: short stacking energy: -177.826 Base-Backbone interact. energy: -3.683 local terms energy: -210.585110 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: -171.000 (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: 298 Temperature: 1.350000 Total energy: -850.265723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.265723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.065723 (E_RNA) where: Base-Base interactions energy: -490.605 where: short stacking energy: -185.286 Base-Backbone interact. energy: -0.034 local terms energy: -199.426446 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1187.017463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.017463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.217463 (E_RNA) where: Base-Base interactions energy: -708.010 where: short stacking energy: -309.633 Base-Backbone interact. energy: -1.100 local terms energy: -314.107954 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -89.688 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1156.863609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.863609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.863609 (E_RNA) where: Base-Base interactions energy: -691.137 where: short stacking energy: -283.855 Base-Backbone interact. energy: -1.615 local terms energy: -293.111783 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -65.500 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -83.996 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1076.376433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.376433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.376433 (E_RNA) where: Base-Base interactions energy: -614.537 where: short stacking energy: -263.485 Base-Backbone interact. energy: -1.836 local terms energy: -289.002501 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1092.814344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.814344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.214344 (E_RNA) where: Base-Base interactions energy: -662.565 where: short stacking energy: -282.030 Base-Backbone interact. energy: -1.275 local terms energy: -263.374797 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1031.422900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.422900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.622900 (E_RNA) where: Base-Base interactions energy: -599.918 where: short stacking energy: -239.005 Base-Backbone interact. energy: -0.764 local terms energy: -266.940692 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -74.024 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -956.011298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.011298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.011298 (E_RNA) where: Base-Base interactions energy: -560.923 where: short stacking energy: -217.591 Base-Backbone interact. energy: -1.054 local terms energy: -232.033368 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -956.410058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.410058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.410058 (E_RNA) where: Base-Base interactions energy: -557.859 where: short stacking energy: -229.022 Base-Backbone interact. energy: -0.190 local terms energy: -227.360527 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -914.392849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.392849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.192849 (E_RNA) where: Base-Base interactions energy: -515.058 where: short stacking energy: -207.514 Base-Backbone interact. energy: -1.639 local terms energy: -228.495898 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -873.874720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.874720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.474720 (E_RNA) where: Base-Base interactions energy: -492.936 where: short stacking energy: -184.617 Base-Backbone interact. energy: -1.914 local terms energy: -211.624905 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -878.738230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.738230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.338230 (E_RNA) where: Base-Base interactions energy: -483.635 where: short stacking energy: -196.314 Base-Backbone interact. energy: -0.936 local terms energy: -226.767304 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1169.208013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.208013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.408013 (E_RNA) where: Base-Base interactions energy: -680.688 where: short stacking energy: -282.886 Base-Backbone interact. energy: -3.383 local terms energy: -312.337194 where: bonds (distance) C4'-P energy: -59.613 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -83.210 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1147.493220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.493220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.893220 (E_RNA) where: Base-Base interactions energy: -699.935 where: short stacking energy: -281.045 Base-Backbone interact. energy: -1.988 local terms energy: -279.969549 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -87.069 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1123.629712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.629712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.229712 (E_RNA) where: Base-Base interactions energy: -669.856 where: short stacking energy: -269.619 Base-Backbone interact. energy: -2.818 local terms energy: -283.555027 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -53.164 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -79.117 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1068.163450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.163450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.163450 (E_RNA) where: Base-Base interactions energy: -606.543 where: short stacking energy: -267.573 Base-Backbone interact. energy: -1.424 local terms energy: -289.196238 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -78.917 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1027.280936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.280936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.480936 (E_RNA) where: Base-Base interactions energy: -597.542 where: short stacking energy: -259.502 Base-Backbone interact. energy: 0.134 local terms energy: -266.072896 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -80.954 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -991.386978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.386978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.786978 (E_RNA) where: Base-Base interactions energy: -581.472 where: short stacking energy: -223.006 Base-Backbone interact. energy: -1.076 local terms energy: -243.239607 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -56.124 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -973.389252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.389252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.589252 (E_RNA) where: Base-Base interactions energy: -560.433 where: short stacking energy: -244.485 Base-Backbone interact. energy: -1.236 local terms energy: -247.920097 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -897.472259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.472259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.672259 (E_RNA) where: Base-Base interactions energy: -526.519 where: short stacking energy: -200.661 Base-Backbone interact. energy: -2.115 local terms energy: -196.037933 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -867.933133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.933133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.333133 (E_RNA) where: Base-Base interactions energy: -495.738 where: short stacking energy: -218.063 Base-Backbone interact. energy: -1.555 local terms energy: -205.039575 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -836.245316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.245316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.845316 (E_RNA) where: Base-Base interactions energy: -475.355 where: short stacking energy: -181.018 Base-Backbone interact. energy: 2.224 local terms energy: -204.714291 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1169.319334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.319334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.519334 (E_RNA) where: Base-Base interactions energy: -692.419 where: short stacking energy: -286.582 Base-Backbone interact. energy: -1.341 local terms energy: -302.758802 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -60.172 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -85.780 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1163.286392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.286392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.286392 (E_RNA) where: Base-Base interactions energy: -711.568 where: short stacking energy: -269.713 Base-Backbone interact. energy: 1.372 local terms energy: -291.090431 where: bonds (distance) C4'-P energy: -58.503 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -80.121 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1101.751644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.751644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.951644 (E_RNA) where: Base-Base interactions energy: -662.579 where: short stacking energy: -274.872 Base-Backbone interact. energy: -2.276 local terms energy: -273.096224 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -79.008 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1049.287125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.287125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.487125 (E_RNA) where: Base-Base interactions energy: -616.335 where: short stacking energy: -256.116 Base-Backbone interact. energy: 1.638 local terms energy: -270.790742 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -80.975 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1034.931142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.931142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.531142 (E_RNA) where: Base-Base interactions energy: -612.943 where: short stacking energy: -257.715 Base-Backbone interact. energy: -0.725 local terms energy: -253.863558 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -978.420566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.420566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.620566 (E_RNA) where: Base-Base interactions energy: -571.095 where: short stacking energy: -241.385 Base-Backbone interact. energy: 0.026 local terms energy: -234.551628 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -65.810 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -937.676595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.676595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.876595 (E_RNA) where: Base-Base interactions energy: -542.533 where: short stacking energy: -215.438 Base-Backbone interact. energy: -2.418 local terms energy: -228.925582 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -917.852748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.852748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.052748 (E_RNA) where: Base-Base interactions energy: -526.059 where: short stacking energy: -194.303 Base-Backbone interact. energy: 1.393 local terms energy: -220.386736 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -844.142046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.142046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.942046 (E_RNA) where: Base-Base interactions energy: -469.447 where: short stacking energy: -169.687 Base-Backbone interact. energy: 0.343 local terms energy: -205.837924 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -855.437784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.437784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.237784 (E_RNA) where: Base-Base interactions energy: -487.149 where: short stacking energy: -186.703 Base-Backbone interact. energy: 7.294 local terms energy: -215.383457 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1175.145057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.145057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.545057 (E_RNA) where: Base-Base interactions energy: -693.178 where: short stacking energy: -289.665 Base-Backbone interact. energy: -1.091 local terms energy: -315.276605 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -63.110 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -87.347 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1168.205103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.205103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.405103 (E_RNA) where: Base-Base interactions energy: -696.714 where: short stacking energy: -282.643 Base-Backbone interact. energy: -1.453 local terms energy: -297.238379 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -85.872 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1109.607630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.607630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.607630 (E_RNA) where: Base-Base interactions energy: -669.884 where: short stacking energy: -280.190 Base-Backbone interact. energy: 0.755 local terms energy: -278.478749 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -87.394 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1041.348465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.348465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.148465 (E_RNA) where: Base-Base interactions energy: -604.568 where: short stacking energy: -248.591 Base-Backbone interact. energy: -1.666 local terms energy: -265.915021 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -65.487 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1040.354098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.354098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.354098 (E_RNA) where: Base-Base interactions energy: -599.924 where: short stacking energy: -239.831 Base-Backbone interact. energy: -0.702 local terms energy: -268.728019 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -978.209657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.209657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.009657 (E_RNA) where: Base-Base interactions energy: -548.326 where: short stacking energy: -227.758 Base-Backbone interact. energy: 1.305 local terms energy: -261.989555 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -65.193 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -972.314240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.314240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.514240 (E_RNA) where: Base-Base interactions energy: -569.142 where: short stacking energy: -209.421 Base-Backbone interact. energy: -0.778 local terms energy: -238.594176 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -911.865656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.865656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.065656 (E_RNA) where: Base-Base interactions energy: -523.872 where: short stacking energy: -216.757 Base-Backbone interact. energy: -0.522 local terms energy: -223.671697 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -56.971 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -880.439477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.439477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.439477 (E_RNA) where: Base-Base interactions energy: -490.907 where: short stacking energy: -211.430 Base-Backbone interact. energy: -0.695 local terms energy: -226.837083 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -861.446028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.446028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.846028 (E_RNA) where: Base-Base interactions energy: -495.660 where: short stacking energy: -183.825 Base-Backbone interact. energy: -1.899 local terms energy: -198.286780 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1175.685871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.685871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.885871 (E_RNA) where: Base-Base interactions energy: -711.106 where: short stacking energy: -299.924 Base-Backbone interact. energy: -1.467 local terms energy: -299.313193 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -69.700 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -84.729 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1160.952864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.952864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.152864 (E_RNA) where: Base-Base interactions energy: -687.074 where: short stacking energy: -281.016 Base-Backbone interact. energy: -0.975 local terms energy: -300.103227 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -62.882 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -83.190 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1105.799927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.799927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.799927 (E_RNA) where: Base-Base interactions energy: -660.062 where: short stacking energy: -271.496 Base-Backbone interact. energy: -0.716 local terms energy: -274.021925 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -75.080 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1057.586178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.586178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.386178 (E_RNA) where: Base-Base interactions energy: -617.237 where: short stacking energy: -258.663 Base-Backbone interact. energy: -1.481 local terms energy: -269.667936 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -42.796 tors. eta vs tors. theta energy: -69.102 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1005.931892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.931892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.931892 (E_RNA) where: Base-Base interactions energy: -587.365 where: short stacking energy: -246.482 Base-Backbone interact. energy: -1.258 local terms energy: -255.308744 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -971.737977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.737977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.937977 (E_RNA) where: Base-Base interactions energy: -568.707 where: short stacking energy: -233.585 Base-Backbone interact. energy: 4.278 local terms energy: -243.509712 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -960.803698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.803698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.803698 (E_RNA) where: Base-Base interactions energy: -544.939 where: short stacking energy: -220.359 Base-Backbone interact. energy: -2.465 local terms energy: -242.399342 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -65.078 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -897.571745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.571745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.371745 (E_RNA) where: Base-Base interactions energy: -497.822 where: short stacking energy: -212.615 Base-Backbone interact. energy: 0.198 local terms energy: -239.747219 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -881.405546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.405546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.005546 (E_RNA) where: Base-Base interactions energy: -489.026 where: short stacking energy: -194.621 Base-Backbone interact. energy: 0.589 local terms energy: -225.569085 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -860.785147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.785147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.985147 (E_RNA) where: Base-Base interactions energy: -501.571 where: short stacking energy: -197.143 Base-Backbone interact. energy: -1.081 local terms energy: -203.333248 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1193.644443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.644443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.644443 (E_RNA) where: Base-Base interactions energy: -720.419 where: short stacking energy: -286.305 Base-Backbone interact. energy: -1.895 local terms energy: -309.329912 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -85.244 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1147.842090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.842090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.842090 (E_RNA) where: Base-Base interactions energy: -682.736 where: short stacking energy: -285.583 Base-Backbone interact. energy: -0.728 local terms energy: -293.378391 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -59.194 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -88.791 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1118.446836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.446836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.446836 (E_RNA) where: Base-Base interactions energy: -667.560 where: short stacking energy: -279.854 Base-Backbone interact. energy: -1.667 local terms energy: -287.219411 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -81.417 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1037.934527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.934527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.734527 (E_RNA) where: Base-Base interactions energy: -601.605 where: short stacking energy: -232.509 Base-Backbone interact. energy: -1.081 local terms energy: -266.047715 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -63.043 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1010.591546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.591546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.591546 (E_RNA) where: Base-Base interactions energy: -578.393 where: short stacking energy: -226.150 Base-Backbone interact. energy: -1.219 local terms energy: -268.979650 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -68.179 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -985.188663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.188663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.388663 (E_RNA) where: Base-Base interactions energy: -567.098 where: short stacking energy: -221.858 Base-Backbone interact. energy: -1.919 local terms energy: -252.371385 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -61.738 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -959.300092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.300092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.300092 (E_RNA) where: Base-Base interactions energy: -543.255 where: short stacking energy: -232.895 Base-Backbone interact. energy: 6.080 local terms energy: -251.125459 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -916.071454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.071454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.871454 (E_RNA) where: Base-Base interactions energy: -525.315 where: short stacking energy: -205.000 Base-Backbone interact. energy: -1.087 local terms energy: -220.469548 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -874.333480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.333480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.333480 (E_RNA) where: Base-Base interactions energy: -481.552 where: short stacking energy: -202.044 Base-Backbone interact. energy: -0.760 local terms energy: -230.020713 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -901.380330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.380330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.980330 (E_RNA) where: Base-Base interactions energy: -511.832 where: short stacking energy: -215.845 Base-Backbone interact. energy: -1.673 local terms energy: -220.475073 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1182.583292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.583292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.183292 (E_RNA) where: Base-Base interactions energy: -715.046 where: short stacking energy: -280.332 Base-Backbone interact. energy: -2.066 local terms energy: -298.071542 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -64.484 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -81.347 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1168.371351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.371351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.971351 (E_RNA) where: Base-Base interactions energy: -701.309 where: short stacking energy: -289.338 Base-Backbone interact. energy: -1.133 local terms energy: -298.529552 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -89.589 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1140.281594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.281594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.481594 (E_RNA) where: Base-Base interactions energy: -675.092 where: short stacking energy: -286.729 Base-Backbone interact. energy: -2.629 local terms energy: -289.761498 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -63.502 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -85.298 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1040.437437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.437437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.037437 (E_RNA) where: Base-Base interactions energy: -607.409 where: short stacking energy: -241.615 Base-Backbone interact. energy: -1.735 local terms energy: -263.893835 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1029.414586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.414586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.414586 (E_RNA) where: Base-Base interactions energy: -587.812 where: short stacking energy: -249.711 Base-Backbone interact. energy: -0.519 local terms energy: -270.083056 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -75.540 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -972.799786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.799786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.199786 (E_RNA) where: Base-Base interactions energy: -572.112 where: short stacking energy: -230.141 Base-Backbone interact. energy: -0.657 local terms energy: -234.430343 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -986.725610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.725610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.925610 (E_RNA) where: Base-Base interactions energy: -556.657 where: short stacking energy: -224.670 Base-Backbone interact. energy: -1.348 local terms energy: -255.920228 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -914.977183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.977183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.177183 (E_RNA) where: Base-Base interactions energy: -513.967 where: short stacking energy: -212.146 Base-Backbone interact. energy: 1.638 local terms energy: -229.848407 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -864.330403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.330403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.330403 (E_RNA) where: Base-Base interactions energy: -488.937 where: short stacking energy: -196.852 Base-Backbone interact. energy: -1.304 local terms energy: -212.088497 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -897.438414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.438414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.838414 (E_RNA) where: Base-Base interactions energy: -537.324 where: short stacking energy: -232.166 Base-Backbone interact. energy: -1.113 local terms energy: -193.401729 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -57.284 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1174.811066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.811066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.411066 (E_RNA) where: Base-Base interactions energy: -694.498 where: short stacking energy: -290.863 Base-Backbone interact. energy: -0.834 local terms energy: -312.079215 where: bonds (distance) C4'-P energy: -64.432 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -87.023 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1133.622596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.622596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.022596 (E_RNA) where: Base-Base interactions energy: -689.978 where: short stacking energy: -285.730 Base-Backbone interact. energy: -2.437 local terms energy: -275.608232 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -82.033 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1163.912566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.912566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.512566 (E_RNA) where: Base-Base interactions energy: -685.676 where: short stacking energy: -299.722 Base-Backbone interact. energy: -2.203 local terms energy: -308.634233 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -67.772 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -88.276 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1062.427332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.427332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.027332 (E_RNA) where: Base-Base interactions energy: -621.043 where: short stacking energy: -256.948 Base-Backbone interact. energy: -1.287 local terms energy: -272.696966 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -65.529 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1033.736759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.736759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.736759 (E_RNA) where: Base-Base interactions energy: -588.782 where: short stacking energy: -234.587 Base-Backbone interact. energy: -1.507 local terms energy: -272.447501 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -66.396 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -997.750024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.750024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.550024 (E_RNA) where: Base-Base interactions energy: -570.138 where: short stacking energy: -221.364 Base-Backbone interact. energy: -0.521 local terms energy: -257.890591 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -990.712281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.712281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.712281 (E_RNA) where: Base-Base interactions energy: -566.173 where: short stacking energy: -218.267 Base-Backbone interact. energy: 0.055 local terms energy: -253.594223 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -927.534544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.534544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.734544 (E_RNA) where: Base-Base interactions energy: -534.169 where: short stacking energy: -230.717 Base-Backbone interact. energy: -0.779 local terms energy: -228.786306 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -888.568811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.568811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.368811 (E_RNA) where: Base-Base interactions energy: -486.854 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.761 local terms energy: -231.754344 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -876.927292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.927292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.727292 (E_RNA) where: Base-Base interactions energy: -515.425 where: short stacking energy: -199.638 Base-Backbone interact. energy: 2.688 local terms energy: -203.990229 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1189.113482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.113482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.513482 (E_RNA) where: Base-Base interactions energy: -713.466 where: short stacking energy: -288.721 Base-Backbone interact. energy: 1.693 local terms energy: -311.740341 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -68.057 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -85.775 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1167.836866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.836866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.236866 (E_RNA) where: Base-Base interactions energy: -709.520 where: short stacking energy: -272.684 Base-Backbone interact. energy: -0.863 local terms energy: -291.853948 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -48.821 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1152.619012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.619012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.419012 (E_RNA) where: Base-Base interactions energy: -688.272 where: short stacking energy: -295.283 Base-Backbone interact. energy: -1.727 local terms energy: -293.420078 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -90.135 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1043.113264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.113264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.113264 (E_RNA) where: Base-Base interactions energy: -598.648 where: short stacking energy: -235.365 Base-Backbone interact. energy: -1.750 local terms energy: -271.715555 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1033.668798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.668798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.668798 (E_RNA) where: Base-Base interactions energy: -604.714 where: short stacking energy: -250.532 Base-Backbone interact. energy: 3.598 local terms energy: -261.553164 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -68.573 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1017.867284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.867284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.267284 (E_RNA) where: Base-Base interactions energy: -596.158 where: short stacking energy: -255.837 Base-Backbone interact. energy: -1.291 local terms energy: -254.817904 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -70.262 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -976.519379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.519379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.519379 (E_RNA) where: Base-Base interactions energy: -550.897 where: short stacking energy: -215.668 Base-Backbone interact. energy: -1.123 local terms energy: -253.499535 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -910.595048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.595048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.595048 (E_RNA) where: Base-Base interactions energy: -495.396 where: short stacking energy: -210.115 Base-Backbone interact. energy: 2.063 local terms energy: -246.261639 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -903.475585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.475585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.475585 (E_RNA) where: Base-Base interactions energy: -506.401 where: short stacking energy: -194.191 Base-Backbone interact. energy: -0.338 local terms energy: -225.737503 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -870.134305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.134305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.934305 (E_RNA) where: Base-Base interactions energy: -488.639 where: short stacking energy: -188.024 Base-Backbone interact. energy: -0.014 local terms energy: -212.281597 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1189.556560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.556560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.156560 (E_RNA) where: Base-Base interactions energy: -721.082 where: short stacking energy: -281.252 Base-Backbone interact. energy: -2.275 local terms energy: -298.799400 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -84.610 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1160.426292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.426292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.826292 (E_RNA) where: Base-Base interactions energy: -698.055 where: short stacking energy: -302.874 Base-Backbone interact. energy: -1.386 local terms energy: -295.385538 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -85.985 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1120.157734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.157734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.357734 (E_RNA) where: Base-Base interactions energy: -657.937 where: short stacking energy: -274.283 Base-Backbone interact. energy: -2.158 local terms energy: -287.262427 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -80.468 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1042.994319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.994319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.194319 (E_RNA) where: Base-Base interactions energy: -615.992 where: short stacking energy: -268.042 Base-Backbone interact. energy: -1.158 local terms energy: -262.043953 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -74.309 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1044.159594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.159594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.359594 (E_RNA) where: Base-Base interactions energy: -621.118 where: short stacking energy: -264.984 Base-Backbone interact. energy: 1.156 local terms energy: -260.397456 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -69.026 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -988.664647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.664647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.464647 (E_RNA) where: Base-Base interactions energy: -548.924 where: short stacking energy: -230.725 Base-Backbone interact. energy: -0.806 local terms energy: -269.733725 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -69.191 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -950.830695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.830695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.430695 (E_RNA) where: Base-Base interactions energy: -557.947 where: short stacking energy: -224.294 Base-Backbone interact. energy: -2.962 local terms energy: -222.521490 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -57.817 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -920.724111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.724111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.724111 (E_RNA) where: Base-Base interactions energy: -535.803 where: short stacking energy: -221.086 Base-Backbone interact. energy: 1.719 local terms energy: -224.640112 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -908.148083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.148083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.348083 (E_RNA) where: Base-Base interactions energy: -512.719 where: short stacking energy: -215.882 Base-Backbone interact. energy: -1.376 local terms energy: -230.253104 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -845.665739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.665739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.065739 (E_RNA) where: Base-Base interactions energy: -470.350 where: short stacking energy: -187.164 Base-Backbone interact. energy: 2.897 local terms energy: -212.613298 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1187.777531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.777531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.977531 (E_RNA) where: Base-Base interactions energy: -714.222 where: short stacking energy: -290.522 Base-Backbone interact. energy: -0.251 local terms energy: -309.504053 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -91.659 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1156.056458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.056458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.656458 (E_RNA) where: Base-Base interactions energy: -700.402 where: short stacking energy: -284.347 Base-Backbone interact. energy: -0.916 local terms energy: -287.338692 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -65.901 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -84.761 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1144.115431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.115431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.915431 (E_RNA) where: Base-Base interactions energy: -662.110 where: short stacking energy: -288.276 Base-Backbone interact. energy: -1.249 local terms energy: -311.556610 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -86.842 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1070.834156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.834156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.634156 (E_RNA) where: Base-Base interactions energy: -626.649 where: short stacking energy: -249.238 Base-Backbone interact. energy: -2.772 local terms energy: -281.213622 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -70.273 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1040.522972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.522972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.722972 (E_RNA) where: Base-Base interactions energy: -590.728 where: short stacking energy: -247.128 Base-Backbone interact. energy: -0.933 local terms energy: -276.061236 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -73.431 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -982.394928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.394928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.994928 (E_RNA) where: Base-Base interactions energy: -550.924 where: short stacking energy: -228.214 Base-Backbone interact. energy: 0.531 local terms energy: -264.602637 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -64.258 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -64.887 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -978.179402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.179402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.579402 (E_RNA) where: Base-Base interactions energy: -553.619 where: short stacking energy: -226.407 Base-Backbone interact. energy: -0.200 local terms energy: -258.761062 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -903.856502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.856502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.056502 (E_RNA) where: Base-Base interactions energy: -522.705 where: short stacking energy: -210.123 Base-Backbone interact. energy: -1.577 local terms energy: -215.774850 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -929.060789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.060789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.260789 (E_RNA) where: Base-Base interactions energy: -517.688 where: short stacking energy: -220.129 Base-Backbone interact. energy: 0.721 local terms energy: -239.293287 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -863.520438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.520438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.920438 (E_RNA) where: Base-Base interactions energy: -499.750 where: short stacking energy: -197.418 Base-Backbone interact. energy: -1.047 local terms energy: -197.123940 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1165.448954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.448954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.248954 (E_RNA) where: Base-Base interactions energy: -690.137 where: short stacking energy: -289.271 Base-Backbone interact. energy: -0.905 local terms energy: -305.207377 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -87.760 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1166.446930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.446930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.046930 (E_RNA) where: Base-Base interactions energy: -695.307 where: short stacking energy: -291.856 Base-Backbone interact. energy: -0.326 local terms energy: -303.413611 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -59.705 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -88.643 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1129.788490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.788490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.988490 (E_RNA) where: Base-Base interactions energy: -658.153 where: short stacking energy: -274.653 Base-Backbone interact. energy: -1.445 local terms energy: -297.390780 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -65.603 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -82.410 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1066.290733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.290733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.690733 (E_RNA) where: Base-Base interactions energy: -612.868 where: short stacking energy: -242.894 Base-Backbone interact. energy: 0.150 local terms energy: -287.972758 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1029.199867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.199867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.399867 (E_RNA) where: Base-Base interactions energy: -589.194 where: short stacking energy: -243.109 Base-Backbone interact. energy: -0.214 local terms energy: -266.991277 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -965.257084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.257084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.057084 (E_RNA) where: Base-Base interactions energy: -567.111 where: short stacking energy: -226.977 Base-Backbone interact. energy: 0.042 local terms energy: -228.987329 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -994.548691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.548691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.348691 (E_RNA) where: Base-Base interactions energy: -575.507 where: short stacking energy: -235.222 Base-Backbone interact. energy: -0.324 local terms energy: -249.517382 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -957.562522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.562522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.362522 (E_RNA) where: Base-Base interactions energy: -536.805 where: short stacking energy: -233.674 Base-Backbone interact. energy: -0.559 local terms energy: -250.998211 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -63.439 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -890.175993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.175993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.175993 (E_RNA) where: Base-Base interactions energy: -497.178 where: short stacking energy: -193.629 Base-Backbone interact. energy: -2.757 local terms energy: -228.240747 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -875.439377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.439377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.639377 (E_RNA) where: Base-Base interactions energy: -503.219 where: short stacking energy: -206.896 Base-Backbone interact. energy: -0.486 local terms energy: -207.935166 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1176.694471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.694471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.494471 (E_RNA) where: Base-Base interactions energy: -690.618 where: short stacking energy: -293.687 Base-Backbone interact. energy: -1.015 local terms energy: -315.861680 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -65.415 flat angles P-C4'-P energy: -44.672 tors. eta vs tors. theta energy: -93.263 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1158.509102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.509102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.909102 (E_RNA) where: Base-Base interactions energy: -701.947 where: short stacking energy: -284.199 Base-Backbone interact. energy: -0.291 local terms energy: -290.670673 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -84.008 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1130.511471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.511471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.511471 (E_RNA) where: Base-Base interactions energy: -663.745 where: short stacking energy: -274.515 Base-Backbone interact. energy: -3.098 local terms energy: -292.668921 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -87.657 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1049.341231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.341231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.141231 (E_RNA) where: Base-Base interactions energy: -607.779 where: short stacking energy: -263.745 Base-Backbone interact. energy: -0.952 local terms energy: -271.409808 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -72.762 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1013.349353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.349353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.749353 (E_RNA) where: Base-Base interactions energy: -585.004 where: short stacking energy: -217.926 Base-Backbone interact. energy: -0.441 local terms energy: -262.304195 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -950.208328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.208328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.808328 (E_RNA) where: Base-Base interactions energy: -550.824 where: short stacking energy: -234.158 Base-Backbone interact. energy: -2.915 local terms energy: -229.069035 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -57.488 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -958.113113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.113113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.913113 (E_RNA) where: Base-Base interactions energy: -542.208 where: short stacking energy: -213.611 Base-Backbone interact. energy: -0.244 local terms energy: -246.461417 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -65.315 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -961.632816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.632816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.032816 (E_RNA) where: Base-Base interactions energy: -546.445 where: short stacking energy: -221.287 Base-Backbone interact. energy: -1.363 local terms energy: -248.225577 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -883.345792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.345792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.745792 (E_RNA) where: Base-Base interactions energy: -480.253 where: short stacking energy: -203.404 Base-Backbone interact. energy: -1.253 local terms energy: -236.240456 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -872.264359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.264359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.064359 (E_RNA) where: Base-Base interactions energy: -486.999 where: short stacking energy: -187.940 Base-Backbone interact. energy: 2.442 local terms energy: -227.507481 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1184.214880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.214880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.014880 (E_RNA) where: Base-Base interactions energy: -702.370 where: short stacking energy: -289.663 Base-Backbone interact. energy: -1.202 local terms energy: -311.443435 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -93.087 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1142.464812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.464812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.664812 (E_RNA) where: Base-Base interactions energy: -688.248 where: short stacking energy: -281.280 Base-Backbone interact. energy: -1.972 local terms energy: -288.445185 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -81.540 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1112.756465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.756465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.956465 (E_RNA) where: Base-Base interactions energy: -654.071 where: short stacking energy: -264.724 Base-Backbone interact. energy: -2.639 local terms energy: -283.247034 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -76.417 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1043.850171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.850171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.850171 (E_RNA) where: Base-Base interactions energy: -604.505 where: short stacking energy: -245.461 Base-Backbone interact. energy: -2.110 local terms energy: -275.235145 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -64.051 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1010.611322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.611322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.611322 (E_RNA) where: Base-Base interactions energy: -573.994 where: short stacking energy: -231.044 Base-Backbone interact. energy: 1.815 local terms energy: -267.432421 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -958.557639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.557639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.357639 (E_RNA) where: Base-Base interactions energy: -556.672 where: short stacking energy: -222.300 Base-Backbone interact. energy: -1.934 local terms energy: -230.751055 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -61.544 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -947.122899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.122899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.922899 (E_RNA) where: Base-Base interactions energy: -527.112 where: short stacking energy: -221.794 Base-Backbone interact. energy: 0.918 local terms energy: -251.729701 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -955.382116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.382116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.182116 (E_RNA) where: Base-Base interactions energy: -542.462 where: short stacking energy: -210.858 Base-Backbone interact. energy: -0.176 local terms energy: -243.544905 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -896.362793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.362793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.962793 (E_RNA) where: Base-Base interactions energy: -497.917 where: short stacking energy: -188.432 Base-Backbone interact. energy: -0.469 local terms energy: -230.577073 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -872.959612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.959612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.959612 (E_RNA) where: Base-Base interactions energy: -472.562 where: short stacking energy: -169.957 Base-Backbone interact. energy: -1.720 local terms energy: -227.677447 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1173.452913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.452913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.652913 (E_RNA) where: Base-Base interactions energy: -704.432 where: short stacking energy: -303.403 Base-Backbone interact. energy: -1.427 local terms energy: -294.794085 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -90.191 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1159.748613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.748613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.548613 (E_RNA) where: Base-Base interactions energy: -689.176 where: short stacking energy: -273.650 Base-Backbone interact. energy: -2.499 local terms energy: -298.872824 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -88.258 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1116.984752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.984752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.184752 (E_RNA) where: Base-Base interactions energy: -665.004 where: short stacking energy: -259.787 Base-Backbone interact. energy: -1.837 local terms energy: -277.343412 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -74.914 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1071.649057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.649057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.049057 (E_RNA) where: Base-Base interactions energy: -640.925 where: short stacking energy: -264.919 Base-Backbone interact. energy: 0.638 local terms energy: -265.761995 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -71.830 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1007.829705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.829705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.029705 (E_RNA) where: Base-Base interactions energy: -581.361 where: short stacking energy: -236.058 Base-Backbone interact. energy: -1.602 local terms energy: -252.066162 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -973.695814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.695814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.495814 (E_RNA) where: Base-Base interactions energy: -555.296 where: short stacking energy: -243.598 Base-Backbone interact. energy: 0.154 local terms energy: -258.354185 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -959.425603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.425603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.825603 (E_RNA) where: Base-Base interactions energy: -552.333 where: short stacking energy: -227.390 Base-Backbone interact. energy: -0.858 local terms energy: -240.634508 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -65.600 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -937.182040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.182040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.982040 (E_RNA) where: Base-Base interactions energy: -528.680 where: short stacking energy: -233.571 Base-Backbone interact. energy: -0.930 local terms energy: -238.371240 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -70.210 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -898.860148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.860148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.460148 (E_RNA) where: Base-Base interactions energy: -515.873 where: short stacking energy: -217.072 Base-Backbone interact. energy: -1.170 local terms energy: -223.417079 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -859.405510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.405510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.005510 (E_RNA) where: Base-Base interactions energy: -491.554 where: short stacking energy: -194.279 Base-Backbone interact. energy: -1.140 local terms energy: -199.312056 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1159.610452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.610452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.210452 (E_RNA) where: Base-Base interactions energy: -691.934 where: short stacking energy: -280.803 Base-Backbone interact. energy: -2.220 local terms energy: -298.056023 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -84.724 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1156.913521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.913521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.913521 (E_RNA) where: Base-Base interactions energy: -686.931 where: short stacking energy: -285.583 Base-Backbone interact. energy: -1.896 local terms energy: -297.086198 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -87.866 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1132.046105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.046105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.246105 (E_RNA) where: Base-Base interactions energy: -674.155 where: short stacking energy: -278.830 Base-Backbone interact. energy: -0.873 local terms energy: -284.218407 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -81.468 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1065.747221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.747221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.347221 (E_RNA) where: Base-Base interactions energy: -645.149 where: short stacking energy: -260.946 Base-Backbone interact. energy: -0.479 local terms energy: -252.719497 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -73.281 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1018.206396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.206396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.006396 (E_RNA) where: Base-Base interactions energy: -590.477 where: short stacking energy: -240.204 Base-Backbone interact. energy: -0.525 local terms energy: -258.004707 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -64.943 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -997.669672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.669672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.069672 (E_RNA) where: Base-Base interactions energy: -577.997 where: short stacking energy: -221.239 Base-Backbone interact. energy: 0.561 local terms energy: -254.634041 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -945.156140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.156140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.956140 (E_RNA) where: Base-Base interactions energy: -553.883 where: short stacking energy: -235.843 Base-Backbone interact. energy: 0.853 local terms energy: -222.926481 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -959.436275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.436275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.236275 (E_RNA) where: Base-Base interactions energy: -546.459 where: short stacking energy: -218.646 Base-Backbone interact. energy: -0.709 local terms energy: -243.068913 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -893.889182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.889182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.889182 (E_RNA) where: Base-Base interactions energy: -514.411 where: short stacking energy: -209.256 Base-Backbone interact. energy: -1.245 local terms energy: -216.232889 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -885.270871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.270871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.070871 (E_RNA) where: Base-Base interactions energy: -501.992 where: short stacking energy: -212.221 Base-Backbone interact. energy: -0.725 local terms energy: -213.354235 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1167.872469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.872469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.472469 (E_RNA) where: Base-Base interactions energy: -699.839 where: short stacking energy: -288.005 Base-Backbone interact. energy: -1.123 local terms energy: -299.511233 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -48.124 tors. eta vs tors. theta energy: -88.365 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1155.284656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.284656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.284656 (E_RNA) where: Base-Base interactions energy: -694.236 where: short stacking energy: -287.090 Base-Backbone interact. energy: 0.133 local terms energy: -290.181664 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -86.189 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1125.334358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.334358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.534358 (E_RNA) where: Base-Base interactions energy: -657.080 where: short stacking energy: -272.737 Base-Backbone interact. energy: -1.907 local terms energy: -293.547584 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1062.125943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.125943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.325943 (E_RNA) where: Base-Base interactions energy: -616.860 where: short stacking energy: -263.173 Base-Backbone interact. energy: -0.225 local terms energy: -281.241651 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -74.477 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1009.560858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.560858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.360858 (E_RNA) where: Base-Base interactions energy: -595.518 where: short stacking energy: -254.110 Base-Backbone interact. energy: -0.749 local terms energy: -244.094142 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -994.304072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.304072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.704072 (E_RNA) where: Base-Base interactions energy: -577.884 where: short stacking energy: -233.120 Base-Backbone interact. energy: -0.663 local terms energy: -250.156553 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -937.810443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.810443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.810443 (E_RNA) where: Base-Base interactions energy: -522.219 where: short stacking energy: -215.254 Base-Backbone interact. energy: 0.328 local terms energy: -244.919205 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -57.994 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -948.558608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.558608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.758608 (E_RNA) where: Base-Base interactions energy: -544.435 where: short stacking energy: -231.326 Base-Backbone interact. energy: 0.214 local terms energy: -240.537972 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -903.703797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.703797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.703797 (E_RNA) where: Base-Base interactions energy: -494.329 where: short stacking energy: -195.693 Base-Backbone interact. energy: -0.685 local terms energy: -246.689963 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -910.642549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.642549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.442549 (E_RNA) where: Base-Base interactions energy: -516.192 where: short stacking energy: -187.643 Base-Backbone interact. energy: -3.306 local terms energy: -221.945058 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1165.101622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.101622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.501622 (E_RNA) where: Base-Base interactions energy: -694.681 where: short stacking energy: -293.806 Base-Backbone interact. energy: 0.059 local terms energy: -304.880068 where: bonds (distance) C4'-P energy: -56.234 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -89.521 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1146.247151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.247151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.047151 (E_RNA) where: Base-Base interactions energy: -665.295 where: short stacking energy: -277.957 Base-Backbone interact. energy: -1.477 local terms energy: -310.275278 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -65.469 flat angles P-C4'-P energy: -49.165 tors. eta vs tors. theta energy: -82.708 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1110.508646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.508646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.708646 (E_RNA) where: Base-Base interactions energy: -656.110 where: short stacking energy: -266.468 Base-Backbone interact. energy: -1.249 local terms energy: -280.348723 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -70.596 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1033.626081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.626081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.226081 (E_RNA) where: Base-Base interactions energy: -592.165 where: short stacking energy: -248.305 Base-Backbone interact. energy: -1.062 local terms energy: -272.998985 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -75.360 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1013.118883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.118883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.918883 (E_RNA) where: Base-Base interactions energy: -582.942 where: short stacking energy: -252.077 Base-Backbone interact. energy: -0.839 local terms energy: -260.138033 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -67.031 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -955.104889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.104889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.104889 (E_RNA) where: Base-Base interactions energy: -556.676 where: short stacking energy: -222.481 Base-Backbone interact. energy: -0.755 local terms energy: -235.673333 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -971.875859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.875859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.275859 (E_RNA) where: Base-Base interactions energy: -570.380 where: short stacking energy: -239.525 Base-Backbone interact. energy: -0.852 local terms energy: -235.044446 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -61.061 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -948.920554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.920554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.920554 (E_RNA) where: Base-Base interactions energy: -540.301 where: short stacking energy: -230.384 Base-Backbone interact. energy: -1.882 local terms energy: -244.737115 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -877.552631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.552631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.752631 (E_RNA) where: Base-Base interactions energy: -503.632 where: short stacking energy: -200.746 Base-Backbone interact. energy: 2.162 local terms energy: -203.282736 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -869.873680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.873680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.273680 (E_RNA) where: Base-Base interactions energy: -510.398 where: short stacking energy: -209.735 Base-Backbone interact. energy: -0.790 local terms energy: -193.085133 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1167.071490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.071490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.071490 (E_RNA) where: Base-Base interactions energy: -696.586 where: short stacking energy: -290.000 Base-Backbone interact. energy: -0.066 local terms energy: -299.419337 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -64.500 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -88.624 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1157.090788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.090788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.290788 (E_RNA) where: Base-Base interactions energy: -689.261 where: short stacking energy: -294.427 Base-Backbone interact. energy: -0.766 local terms energy: -303.262954 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -67.145 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -82.350 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1114.606456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.606456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.606456 (E_RNA) where: Base-Base interactions energy: -672.311 where: short stacking energy: -266.976 Base-Backbone interact. energy: -2.173 local terms energy: -269.122909 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -71.053 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1032.178729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.178729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.978729 (E_RNA) where: Base-Base interactions energy: -587.938 where: short stacking energy: -240.998 Base-Backbone interact. energy: -2.460 local terms energy: -272.580540 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -61.556 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1031.187012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.187012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.387012 (E_RNA) where: Base-Base interactions energy: -597.364 where: short stacking energy: -254.805 Base-Backbone interact. energy: -1.961 local terms energy: -268.061349 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -76.189 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1004.025864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.025864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.625864 (E_RNA) where: Base-Base interactions energy: -574.313 where: short stacking energy: -236.417 Base-Backbone interact. energy: -0.371 local terms energy: -261.941481 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -72.413 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -942.193268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.193268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.393268 (E_RNA) where: Base-Base interactions energy: -544.589 where: short stacking energy: -231.543 Base-Backbone interact. energy: -0.507 local terms energy: -233.296798 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -941.942317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.942317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.142317 (E_RNA) where: Base-Base interactions energy: -539.418 where: short stacking energy: -223.236 Base-Backbone interact. energy: -0.533 local terms energy: -238.191323 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -59.901 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -888.060519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.060519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.460519 (E_RNA) where: Base-Base interactions energy: -523.722 where: short stacking energy: -210.559 Base-Backbone interact. energy: -0.617 local terms energy: -198.122093 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -878.691839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.691839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.291839 (E_RNA) where: Base-Base interactions energy: -517.559 where: short stacking energy: -210.078 Base-Backbone interact. energy: 0.005 local terms energy: -202.737369 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1182.261363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.261363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.661363 (E_RNA) where: Base-Base interactions energy: -706.310 where: short stacking energy: -300.010 Base-Backbone interact. energy: 0.227 local terms energy: -310.578434 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -70.260 flat angles P-C4'-P energy: -48.378 tors. eta vs tors. theta energy: -89.576 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1159.277577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.277577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.877577 (E_RNA) where: Base-Base interactions energy: -672.807 where: short stacking energy: -286.820 Base-Backbone interact. energy: -0.540 local terms energy: -318.530888 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -92.119 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1121.768532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.768532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.768532 (E_RNA) where: Base-Base interactions energy: -674.957 where: short stacking energy: -260.600 Base-Backbone interact. energy: -0.947 local terms energy: -274.864077 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -71.296 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1049.004023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.004023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.404023 (E_RNA) where: Base-Base interactions energy: -599.776 where: short stacking energy: -238.161 Base-Backbone interact. energy: -1.081 local terms energy: -282.547774 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -77.351 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1023.464574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.464574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.864574 (E_RNA) where: Base-Base interactions energy: -594.032 where: short stacking energy: -245.025 Base-Backbone interact. energy: -0.176 local terms energy: -263.656170 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -979.563366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.563366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.163366 (E_RNA) where: Base-Base interactions energy: -574.157 where: short stacking energy: -240.162 Base-Backbone interact. energy: 0.713 local terms energy: -238.719279 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -946.195339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.195339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.995339 (E_RNA) where: Base-Base interactions energy: -540.978 where: short stacking energy: -222.738 Base-Backbone interact. energy: -0.575 local terms energy: -235.442383 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -936.301134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.301134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.901134 (E_RNA) where: Base-Base interactions energy: -533.009 where: short stacking energy: -225.407 Base-Backbone interact. energy: -0.806 local terms energy: -235.086111 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -899.226548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.226548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.426548 (E_RNA) where: Base-Base interactions energy: -507.393 where: short stacking energy: -204.182 Base-Backbone interact. energy: -1.813 local terms energy: -226.220136 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -875.953177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.953177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.953177 (E_RNA) where: Base-Base interactions energy: -472.646 where: short stacking energy: -213.666 Base-Backbone interact. energy: 1.371 local terms energy: -242.678590 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1185.331368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.331368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.931368 (E_RNA) where: Base-Base interactions energy: -718.601 where: short stacking energy: -295.173 Base-Backbone interact. energy: -0.763 local terms energy: -298.566833 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -87.458 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1147.025644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.025644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.225644 (E_RNA) where: Base-Base interactions energy: -698.599 where: short stacking energy: -284.286 Base-Backbone interact. energy: -3.281 local terms energy: -272.345987 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -81.678 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1085.066927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.066927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.266927 (E_RNA) where: Base-Base interactions energy: -642.238 where: short stacking energy: -264.197 Base-Backbone interact. energy: -1.146 local terms energy: -277.883008 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -75.352 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1060.466184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.466184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.866184 (E_RNA) where: Base-Base interactions energy: -618.905 where: short stacking energy: -257.491 Base-Backbone interact. energy: -1.100 local terms energy: -274.861416 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -994.060129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.060129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.060129 (E_RNA) where: Base-Base interactions energy: -571.400 where: short stacking energy: -245.122 Base-Backbone interact. energy: 4.746 local terms energy: -256.405972 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -76.140 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -976.006026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.006026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.406026 (E_RNA) where: Base-Base interactions energy: -553.923 where: short stacking energy: -229.632 Base-Backbone interact. energy: -1.546 local terms energy: -254.937137 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -938.904902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.904902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.704902 (E_RNA) where: Base-Base interactions energy: -532.801 where: short stacking energy: -223.903 Base-Backbone interact. energy: -0.651 local terms energy: -236.253153 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -930.156921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.156921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.956921 (E_RNA) where: Base-Base interactions energy: -530.973 where: short stacking energy: -218.583 Base-Backbone interact. energy: 1.540 local terms energy: -231.524197 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -915.626383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.626383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.226383 (E_RNA) where: Base-Base interactions energy: -524.441 where: short stacking energy: -228.128 Base-Backbone interact. energy: -0.132 local terms energy: -223.653087 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -68.694 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -849.704840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.704840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.304840 (E_RNA) where: Base-Base interactions energy: -477.904 where: short stacking energy: -184.923 Base-Backbone interact. energy: 0.562 local terms energy: -204.962866 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1182.414471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.414471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.014471 (E_RNA) where: Base-Base interactions energy: -700.067 where: short stacking energy: -300.204 Base-Backbone interact. energy: -2.597 local terms energy: -312.350691 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -88.823 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1141.469377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.469377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.469377 (E_RNA) where: Base-Base interactions energy: -678.396 where: short stacking energy: -283.356 Base-Backbone interact. energy: -2.491 local terms energy: -289.581868 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -86.300 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1110.441123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.441123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.841123 (E_RNA) where: Base-Base interactions energy: -657.555 where: short stacking energy: -281.438 Base-Backbone interact. energy: -0.537 local terms energy: -286.749527 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -84.330 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1061.675918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.675918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.875918 (E_RNA) where: Base-Base interactions energy: -606.450 where: short stacking energy: -254.142 Base-Backbone interact. energy: -0.924 local terms energy: -290.502087 where: bonds (distance) C4'-P energy: -60.134 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -66.126 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -991.343037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.343037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.943037 (E_RNA) where: Base-Base interactions energy: -565.258 where: short stacking energy: -228.319 Base-Backbone interact. energy: 0.648 local terms energy: -259.332335 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -62.003 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -970.331997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.331997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.731997 (E_RNA) where: Base-Base interactions energy: -547.971 where: short stacking energy: -210.081 Base-Backbone interact. energy: -1.304 local terms energy: -255.456175 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -958.351247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.351247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.151247 (E_RNA) where: Base-Base interactions energy: -541.502 where: short stacking energy: -222.237 Base-Backbone interact. energy: -2.002 local terms energy: -245.647217 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -919.240025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.240025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.040025 (E_RNA) where: Base-Base interactions energy: -518.945 where: short stacking energy: -200.819 Base-Backbone interact. energy: -2.112 local terms energy: -228.982933 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -882.134241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.134241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.534241 (E_RNA) where: Base-Base interactions energy: -478.839 where: short stacking energy: -195.195 Base-Backbone interact. energy: -1.866 local terms energy: -235.829188 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -53.892 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -876.101784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.101784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.101784 (E_RNA) where: Base-Base interactions energy: -483.466 where: short stacking energy: -204.100 Base-Backbone interact. energy: -0.031 local terms energy: -230.604549 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1168.878199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.878199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.278199 (E_RNA) where: Base-Base interactions energy: -707.451 where: short stacking energy: -289.347 Base-Backbone interact. energy: -2.110 local terms energy: -293.717254 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -89.179 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1157.608304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.608304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.608304 (E_RNA) where: Base-Base interactions energy: -697.574 where: short stacking energy: -289.432 Base-Backbone interact. energy: -0.834 local terms energy: -288.199647 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -85.322 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1136.083662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.083662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.283662 (E_RNA) where: Base-Base interactions energy: -673.204 where: short stacking energy: -292.149 Base-Backbone interact. energy: -1.691 local terms energy: -297.388329 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -85.009 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1064.773951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.773951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.773951 (E_RNA) where: Base-Base interactions energy: -628.350 where: short stacking energy: -262.649 Base-Backbone interact. energy: -2.312 local terms energy: -272.112459 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -77.561 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1025.201147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.201147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.801147 (E_RNA) where: Base-Base interactions energy: -588.037 where: short stacking energy: -255.330 Base-Backbone interact. energy: 0.606 local terms energy: -270.370076 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -75.131 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -985.311678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.311678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.111678 (E_RNA) where: Base-Base interactions energy: -584.835 where: short stacking energy: -238.891 Base-Backbone interact. energy: 0.589 local terms energy: -240.865545 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -64.985 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -977.818972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.818972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.018972 (E_RNA) where: Base-Base interactions energy: -555.565 where: short stacking energy: -226.100 Base-Backbone interact. energy: 0.488 local terms energy: -249.942430 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -923.313022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.313022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.513022 (E_RNA) where: Base-Base interactions energy: -519.721 where: short stacking energy: -217.631 Base-Backbone interact. energy: -0.536 local terms energy: -239.256327 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -887.420651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.420651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.020651 (E_RNA) where: Base-Base interactions energy: -494.584 where: short stacking energy: -197.227 Base-Backbone interact. energy: 0.330 local terms energy: -225.766749 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -872.626131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.626131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.626131 (E_RNA) where: Base-Base interactions energy: -494.939 where: short stacking energy: -193.143 Base-Backbone interact. energy: 1.600 local terms energy: -208.287389 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1179.643943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.643943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.643943 (E_RNA) where: Base-Base interactions energy: -705.599 where: short stacking energy: -303.757 Base-Backbone interact. energy: -0.195 local terms energy: -302.849597 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -89.896 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1153.884037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.884037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.284037 (E_RNA) where: Base-Base interactions energy: -694.425 where: short stacking energy: -285.967 Base-Backbone interact. energy: -0.268 local terms energy: -293.590975 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -45.784 tors. eta vs tors. theta energy: -83.044 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1110.731648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.731648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.131648 (E_RNA) where: Base-Base interactions energy: -657.390 where: short stacking energy: -283.884 Base-Backbone interact. energy: -1.032 local terms energy: -286.710238 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -82.327 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1025.008149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.008149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.608149 (E_RNA) where: Base-Base interactions energy: -586.843 where: short stacking energy: -238.844 Base-Backbone interact. energy: -0.650 local terms energy: -270.115634 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -67.992 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1020.923095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.923095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.923095 (E_RNA) where: Base-Base interactions energy: -586.779 where: short stacking energy: -259.310 Base-Backbone interact. energy: -0.150 local terms energy: -262.993548 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -80.458 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -967.292578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.292578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.892578 (E_RNA) where: Base-Base interactions energy: -542.429 where: short stacking energy: -222.920 Base-Backbone interact. energy: -2.096 local terms energy: -255.367986 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -60.536 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -957.878059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.878059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.078059 (E_RNA) where: Base-Base interactions energy: -559.885 where: short stacking energy: -223.646 Base-Backbone interact. energy: 2.674 local terms energy: -227.866376 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -56.168 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -946.547735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.547735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.747735 (E_RNA) where: Base-Base interactions energy: -522.254 where: short stacking energy: -221.283 Base-Backbone interact. energy: 3.141 local terms energy: -254.634357 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -897.571211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.571211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.771211 (E_RNA) where: Base-Base interactions energy: -508.635 where: short stacking energy: -223.872 Base-Backbone interact. energy: -1.212 local terms energy: -223.924414 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -57.819 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -853.066086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.066086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.266086 (E_RNA) where: Base-Base interactions energy: -482.307 where: short stacking energy: -205.552 Base-Backbone interact. energy: -1.761 local terms energy: -205.197648 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1181.288001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.288001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.488001 (E_RNA) where: Base-Base interactions energy: -707.541 where: short stacking energy: -286.917 Base-Backbone interact. energy: -1.595 local terms energy: -299.351733 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -64.153 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -89.414 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1157.758024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.758024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.358024 (E_RNA) where: Base-Base interactions energy: -701.006 where: short stacking energy: -290.009 Base-Backbone interact. energy: -0.008 local terms energy: -289.343928 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -89.936 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1140.912819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.912819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.112819 (E_RNA) where: Base-Base interactions energy: -677.874 where: short stacking energy: -288.110 Base-Backbone interact. energy: -1.268 local terms energy: -297.970365 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -67.315 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -85.675 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1056.601834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.601834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.401834 (E_RNA) where: Base-Base interactions energy: -605.945 where: short stacking energy: -254.180 Base-Backbone interact. energy: 0.187 local terms energy: -281.644402 where: bonds (distance) C4'-P energy: -63.955 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -996.392620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.392620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.192620 (E_RNA) where: Base-Base interactions energy: -577.588 where: short stacking energy: -248.794 Base-Backbone interact. energy: -0.534 local terms energy: -249.069824 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -70.597 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -974.998268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.998268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.398268 (E_RNA) where: Base-Base interactions energy: -569.558 where: short stacking energy: -247.746 Base-Backbone interact. energy: 0.069 local terms energy: -239.909331 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -950.505502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.505502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.905502 (E_RNA) where: Base-Base interactions energy: -536.057 where: short stacking energy: -217.729 Base-Backbone interact. energy: -1.536 local terms energy: -247.312855 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -935.354016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.354016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.954016 (E_RNA) where: Base-Base interactions energy: -525.351 where: short stacking energy: -222.147 Base-Backbone interact. energy: -0.871 local terms energy: -241.731810 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -62.115 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -903.697598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.697598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.897598 (E_RNA) where: Base-Base interactions energy: -508.334 where: short stacking energy: -205.574 Base-Backbone interact. energy: -2.528 local terms energy: -229.035539 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -860.594267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.594267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.794267 (E_RNA) where: Base-Base interactions energy: -498.415 where: short stacking energy: -186.032 Base-Backbone interact. energy: -0.237 local terms energy: -198.141920 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1171.301674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.301674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.301674 (E_RNA) where: Base-Base interactions energy: -691.757 where: short stacking energy: -280.392 Base-Backbone interact. energy: -4.078 local terms energy: -304.467547 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -83.733 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1166.531020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.531020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.931020 (E_RNA) where: Base-Base interactions energy: -699.707 where: short stacking energy: -300.015 Base-Backbone interact. energy: -1.921 local terms energy: -299.302573 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -90.423 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1142.700057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.700057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.500057 (E_RNA) where: Base-Base interactions energy: -687.505 where: short stacking energy: -283.624 Base-Backbone interact. energy: -0.641 local terms energy: -294.354081 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -90.019 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1041.631858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.631858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.831858 (E_RNA) where: Base-Base interactions energy: -602.641 where: short stacking energy: -250.812 Base-Backbone interact. energy: -0.544 local terms energy: -274.647151 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -65.660 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -992.742711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.742711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.942711 (E_RNA) where: Base-Base interactions energy: -557.521 where: short stacking energy: -230.257 Base-Backbone interact. energy: -0.702 local terms energy: -261.719438 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -975.842708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.842708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.242708 (E_RNA) where: Base-Base interactions energy: -566.222 where: short stacking energy: -222.228 Base-Backbone interact. energy: -1.100 local terms energy: -251.920713 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -955.611498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.611498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.011498 (E_RNA) where: Base-Base interactions energy: -525.796 where: short stacking energy: -218.979 Base-Backbone interact. energy: -0.745 local terms energy: -263.470555 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -900.608726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.608726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.408726 (E_RNA) where: Base-Base interactions energy: -502.561 where: short stacking energy: -196.526 Base-Backbone interact. energy: -2.308 local terms energy: -226.540193 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -927.880081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.880081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.880081 (E_RNA) where: Base-Base interactions energy: -522.033 where: short stacking energy: -205.235 Base-Backbone interact. energy: -2.316 local terms energy: -232.531034 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -854.985806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.985806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.585806 (E_RNA) where: Base-Base interactions energy: -506.760 where: short stacking energy: -200.274 Base-Backbone interact. energy: -1.364 local terms energy: -188.462140 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1171.551366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.551366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.751366 (E_RNA) where: Base-Base interactions energy: -691.888 where: short stacking energy: -300.036 Base-Backbone interact. energy: -2.116 local terms energy: -304.747386 where: bonds (distance) C4'-P energy: -55.931 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -88.300 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1136.248603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.248603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.248603 (E_RNA) where: Base-Base interactions energy: -684.189 where: short stacking energy: -281.000 Base-Backbone interact. energy: -1.809 local terms energy: -288.251303 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -78.735 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1145.852207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.852207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.252207 (E_RNA) where: Base-Base interactions energy: -678.377 where: short stacking energy: -284.592 Base-Backbone interact. energy: -1.925 local terms energy: -299.950380 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -65.583 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -89.239 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1065.064107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.064107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.264107 (E_RNA) where: Base-Base interactions energy: -641.662 where: short stacking energy: -273.461 Base-Backbone interact. energy: -0.963 local terms energy: -258.638944 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -960.800638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.800638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.400638 (E_RNA) where: Base-Base interactions energy: -541.901 where: short stacking energy: -230.584 Base-Backbone interact. energy: -0.963 local terms energy: -250.536026 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -993.673289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.673289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.273289 (E_RNA) where: Base-Base interactions energy: -584.308 where: short stacking energy: -221.970 Base-Backbone interact. energy: -1.413 local terms energy: -240.552774 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -953.599910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.599910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.799910 (E_RNA) where: Base-Base interactions energy: -544.829 where: short stacking energy: -228.154 Base-Backbone interact. energy: 0.037 local terms energy: -245.008215 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -923.664106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.664106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.464106 (E_RNA) where: Base-Base interactions energy: -526.484 where: short stacking energy: -222.773 Base-Backbone interact. energy: -2.055 local terms energy: -225.925057 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -56.905 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -901.314558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.314558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.914558 (E_RNA) where: Base-Base interactions energy: -497.725 where: short stacking energy: -212.283 Base-Backbone interact. energy: -0.379 local terms energy: -235.810547 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -891.092730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.092730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.692730 (E_RNA) where: Base-Base interactions energy: -516.785 where: short stacking energy: -214.187 Base-Backbone interact. energy: 1.363 local terms energy: -208.270647 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1172.767993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.767993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.767993 (E_RNA) where: Base-Base interactions energy: -692.392 where: short stacking energy: -292.139 Base-Backbone interact. energy: -1.350 local terms energy: -308.026010 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -85.780 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1132.923107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.923107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.323107 (E_RNA) where: Base-Base interactions energy: -675.429 where: short stacking energy: -288.109 Base-Backbone interact. energy: -1.374 local terms energy: -290.520328 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -80.148 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1137.223459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.223459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.623459 (E_RNA) where: Base-Base interactions energy: -683.170 where: short stacking energy: -270.148 Base-Backbone interact. energy: -2.379 local terms energy: -286.074676 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -87.916 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1056.179899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.179899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.179899 (E_RNA) where: Base-Base interactions energy: -602.328 where: short stacking energy: -264.827 Base-Backbone interact. energy: -1.611 local terms energy: -281.240062 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -73.607 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1003.848165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.848165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.248165 (E_RNA) where: Base-Base interactions energy: -581.385 where: short stacking energy: -234.800 Base-Backbone interact. energy: 1.837 local terms energy: -258.699851 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -952.328788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.328788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.328788 (E_RNA) where: Base-Base interactions energy: -539.606 where: short stacking energy: -230.254 Base-Backbone interact. energy: -0.811 local terms energy: -249.911500 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -941.286704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.286704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.686704 (E_RNA) where: Base-Base interactions energy: -546.862 where: short stacking energy: -223.377 Base-Backbone interact. energy: 3.584 local terms energy: -232.408374 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -925.300811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.300811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.900811 (E_RNA) where: Base-Base interactions energy: -506.982 where: short stacking energy: -213.239 Base-Backbone interact. energy: 0.153 local terms energy: -251.071685 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -870.406039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.406039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.406039 (E_RNA) where: Base-Base interactions energy: -475.945 where: short stacking energy: -186.525 Base-Backbone interact. energy: -2.351 local terms energy: -221.109946 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: -171.000 (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: 326 Temperature: 1.350000 Total energy: -869.882703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.882703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.682703 (E_RNA) where: Base-Base interactions energy: -506.617 where: short stacking energy: -206.405 Base-Backbone interact. energy: -0.314 local terms energy: -193.751864 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1178.722100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.722100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.922100 (E_RNA) where: Base-Base interactions energy: -696.178 where: short stacking energy: -289.943 Base-Backbone interact. energy: 0.007 local terms energy: -309.751227 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -65.657 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -85.982 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1135.229775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.229775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.629775 (E_RNA) where: Base-Base interactions energy: -685.693 where: short stacking energy: -280.248 Base-Backbone interact. energy: -1.575 local terms energy: -282.360928 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1120.980099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.980099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.180099 (E_RNA) where: Base-Base interactions energy: -695.137 where: short stacking energy: -275.758 Base-Backbone interact. energy: -0.904 local terms energy: -261.139347 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1048.042662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.042662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.242662 (E_RNA) where: Base-Base interactions energy: -593.168 where: short stacking energy: -256.300 Base-Backbone interact. energy: 2.035 local terms energy: -284.109143 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -73.599 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1011.422746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.422746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.422746 (E_RNA) where: Base-Base interactions energy: -571.806 where: short stacking energy: -243.822 Base-Backbone interact. energy: -1.143 local terms energy: -267.474047 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -982.729093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.729093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.329093 (E_RNA) where: Base-Base interactions energy: -557.014 where: short stacking energy: -253.291 Base-Backbone interact. energy: -0.381 local terms energy: -257.933900 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -67.004 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -977.469614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.469614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.469614 (E_RNA) where: Base-Base interactions energy: -569.795 where: short stacking energy: -227.967 Base-Backbone interact. energy: 5.609 local terms energy: -242.283834 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -981.184219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.184219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.784219 (E_RNA) where: Base-Base interactions energy: -578.307 where: short stacking energy: -235.108 Base-Backbone interact. energy: -1.264 local terms energy: -234.212984 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -858.574999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.574999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.774999 (E_RNA) where: Base-Base interactions energy: -493.459 where: short stacking energy: -207.427 Base-Backbone interact. energy: 0.554 local terms energy: -201.869887 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -883.714972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.714972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.114972 (E_RNA) where: Base-Base interactions energy: -509.020 where: short stacking energy: -202.684 Base-Backbone interact. energy: -3.859 local terms energy: -205.235982 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1181.951142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.951142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.151142 (E_RNA) where: Base-Base interactions energy: -706.335 where: short stacking energy: -297.042 Base-Backbone interact. energy: 0.389 local terms energy: -303.204713 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -88.423 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1123.691585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.691585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.091585 (E_RNA) where: Base-Base interactions energy: -685.431 where: short stacking energy: -270.835 Base-Backbone interact. energy: -1.296 local terms energy: -271.364647 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -73.840 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1117.185676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.185676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.785676 (E_RNA) where: Base-Base interactions energy: -674.391 where: short stacking energy: -281.810 Base-Backbone interact. energy: -0.406 local terms energy: -283.988913 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -88.322 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1037.795806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.795806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.595806 (E_RNA) where: Base-Base interactions energy: -601.111 where: short stacking energy: -260.102 Base-Backbone interact. energy: 0.537 local terms energy: -268.021247 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -64.906 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1018.753802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.753802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.153802 (E_RNA) where: Base-Base interactions energy: -588.158 where: short stacking energy: -250.327 Base-Backbone interact. energy: -1.539 local terms energy: -263.456508 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -76.196 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -992.895891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.895891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.295891 (E_RNA) where: Base-Base interactions energy: -570.918 where: short stacking energy: -251.068 Base-Backbone interact. energy: -0.917 local terms energy: -255.461237 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -958.013407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.013407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.413407 (E_RNA) where: Base-Base interactions energy: -559.667 where: short stacking energy: -235.521 Base-Backbone interact. energy: -0.010 local terms energy: -232.736351 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -63.233 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -973.788669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.788669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.588669 (E_RNA) where: Base-Base interactions energy: -567.559 where: short stacking energy: -236.423 Base-Backbone interact. energy: -0.776 local terms energy: -245.253754 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -913.710926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.710926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.710926 (E_RNA) where: Base-Base interactions energy: -522.248 where: short stacking energy: -214.038 Base-Backbone interact. energy: 3.041 local terms energy: -232.503594 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -55.907 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -823.924039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.924039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.324039 (E_RNA) where: Base-Base interactions energy: -463.765 where: short stacking energy: -179.257 Base-Backbone interact. energy: -2.463 local terms energy: -201.096130 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1181.433879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.433879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.433879 (E_RNA) where: Base-Base interactions energy: -703.339 where: short stacking energy: -292.971 Base-Backbone interact. energy: -1.321 local terms energy: -305.774178 where: bonds (distance) C4'-P energy: -61.364 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -82.556 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1148.326374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.326374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.126374 (E_RNA) where: Base-Base interactions energy: -694.724 where: short stacking energy: -277.368 Base-Backbone interact. energy: -2.873 local terms energy: -290.529741 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -84.358 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1148.206586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.206586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.406586 (E_RNA) where: Base-Base interactions energy: -697.922 where: short stacking energy: -275.450 Base-Backbone interact. energy: -2.038 local terms energy: -284.446938 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -65.143 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -75.642 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1038.367981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.367981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.567981 (E_RNA) where: Base-Base interactions energy: -597.687 where: short stacking energy: -254.518 Base-Backbone interact. energy: -0.917 local terms energy: -266.963699 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1025.330675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.330675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.130675 (E_RNA) where: Base-Base interactions energy: -593.354 where: short stacking energy: -270.919 Base-Backbone interact. energy: -0.157 local terms energy: -271.620030 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -82.461 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -992.224010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.224010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.824010 (E_RNA) where: Base-Base interactions energy: -589.914 where: short stacking energy: -232.177 Base-Backbone interact. energy: -1.191 local terms energy: -233.718648 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1003.343717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.343717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.343717 (E_RNA) where: Base-Base interactions energy: -570.722 where: short stacking energy: -242.113 Base-Backbone interact. energy: -1.617 local terms energy: -260.004093 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -67.914 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -922.310307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.310307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.910307 (E_RNA) where: Base-Base interactions energy: -522.553 where: short stacking energy: -208.138 Base-Backbone interact. energy: -0.428 local terms energy: -231.929222 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -912.608658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.608658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.408658 (E_RNA) where: Base-Base interactions energy: -513.618 where: short stacking energy: -208.054 Base-Backbone interact. energy: 0.476 local terms energy: -239.266647 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -57.681 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -828.059843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.059843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.459843 (E_RNA) where: Base-Base interactions energy: -462.324 where: short stacking energy: -191.044 Base-Backbone interact. energy: -2.491 local terms energy: -197.644549 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1160.484936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.484936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.684936 (E_RNA) where: Base-Base interactions energy: -699.835 where: short stacking energy: -278.872 Base-Backbone interact. energy: -0.749 local terms energy: -296.100747 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -76.863 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1165.116244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.116244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.916244 (E_RNA) where: Base-Base interactions energy: -686.557 where: short stacking energy: -298.020 Base-Backbone interact. energy: 0.802 local terms energy: -310.160512 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -68.177 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -87.896 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1150.775211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.775211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.175211 (E_RNA) where: Base-Base interactions energy: -705.539 where: short stacking energy: -285.938 Base-Backbone interact. energy: 1.925 local terms energy: -281.560583 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -63.956 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -80.723 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1050.208204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.208204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.008204 (E_RNA) where: Base-Base interactions energy: -618.542 where: short stacking energy: -262.459 Base-Backbone interact. energy: 0.555 local terms energy: -263.020659 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1001.800244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.800244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.200244 (E_RNA) where: Base-Base interactions energy: -565.597 where: short stacking energy: -234.337 Base-Backbone interact. energy: -1.906 local terms energy: -268.697360 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -71.705 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -982.481144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.481144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.081144 (E_RNA) where: Base-Base interactions energy: -563.146 where: short stacking energy: -208.418 Base-Backbone interact. energy: -0.080 local terms energy: -251.854737 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -977.390948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.390948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.790948 (E_RNA) where: Base-Base interactions energy: -544.616 where: short stacking energy: -228.102 Base-Backbone interact. energy: -0.909 local terms energy: -266.265429 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -953.668784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.668784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.668784 (E_RNA) where: Base-Base interactions energy: -540.885 where: short stacking energy: -203.737 Base-Backbone interact. energy: -1.696 local terms energy: -240.087492 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -898.526808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.526808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.126808 (E_RNA) where: Base-Base interactions energy: -522.971 where: short stacking energy: -203.132 Base-Backbone interact. energy: 0.634 local terms energy: -217.790507 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -834.693249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.693249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.693249 (E_RNA) where: Base-Base interactions energy: -474.067 where: short stacking energy: -193.736 Base-Backbone interact. energy: -2.533 local terms energy: -205.093660 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1175.492831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.492831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.092831 (E_RNA) where: Base-Base interactions energy: -702.806 where: short stacking energy: -297.539 Base-Backbone interact. energy: -1.127 local terms energy: -304.159413 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -90.411 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1158.798646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.798646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.998646 (E_RNA) where: Base-Base interactions energy: -694.393 where: short stacking energy: -302.284 Base-Backbone interact. energy: -2.319 local terms energy: -289.287426 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -86.520 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1153.156580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.156580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.556580 (E_RNA) where: Base-Base interactions energy: -707.824 where: short stacking energy: -276.896 Base-Backbone interact. energy: -0.527 local terms energy: -279.205088 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -75.907 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1057.164658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.164658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.164658 (E_RNA) where: Base-Base interactions energy: -612.230 where: short stacking energy: -243.859 Base-Backbone interact. energy: -1.038 local terms energy: -272.896441 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -996.859315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.859315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.259315 (E_RNA) where: Base-Base interactions energy: -569.475 where: short stacking energy: -251.464 Base-Backbone interact. energy: -0.319 local terms energy: -261.465032 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -951.741631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.741631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.941631 (E_RNA) where: Base-Base interactions energy: -520.212 where: short stacking energy: -213.921 Base-Backbone interact. energy: -0.517 local terms energy: -258.212209 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -966.562962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.562962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.562962 (E_RNA) where: Base-Base interactions energy: -573.618 where: short stacking energy: -220.612 Base-Backbone interact. energy: -1.817 local terms energy: -229.127735 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -958.715168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.715168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.115168 (E_RNA) where: Base-Base interactions energy: -541.132 where: short stacking energy: -231.421 Base-Backbone interact. energy: -0.769 local terms energy: -251.213483 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -892.924549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.924549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.524549 (E_RNA) where: Base-Base interactions energy: -493.841 where: short stacking energy: -188.498 Base-Backbone interact. energy: -0.006 local terms energy: -231.677563 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -832.837840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.837840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.837840 (E_RNA) where: Base-Base interactions energy: -470.232 where: short stacking energy: -184.484 Base-Backbone interact. energy: -2.136 local terms energy: -198.469963 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1184.237938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.237938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.637938 (E_RNA) where: Base-Base interactions energy: -694.489 where: short stacking energy: -295.535 Base-Backbone interact. energy: -2.400 local terms energy: -321.748330 where: bonds (distance) C4'-P energy: -68.727 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -87.735 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1166.262378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.262378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.262378 (E_RNA) where: Base-Base interactions energy: -682.517 where: short stacking energy: -293.874 Base-Backbone interact. energy: -3.100 local terms energy: -309.645474 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -60.870 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -47.098 tors. eta vs tors. theta energy: -89.363 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1137.906597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.906597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.106597 (E_RNA) where: Base-Base interactions energy: -707.199 where: short stacking energy: -281.690 Base-Backbone interact. energy: 0.410 local terms energy: -267.317973 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -82.217 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1064.573978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.573978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.773978 (E_RNA) where: Base-Base interactions energy: -634.736 where: short stacking energy: -255.030 Base-Backbone interact. energy: -0.998 local terms energy: -256.040282 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -993.479963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.479963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.079963 (E_RNA) where: Base-Base interactions energy: -572.247 where: short stacking energy: -248.183 Base-Backbone interact. energy: -0.337 local terms energy: -253.496260 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -989.482238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.482238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.082238 (E_RNA) where: Base-Base interactions energy: -562.464 where: short stacking energy: -239.158 Base-Backbone interact. energy: 0.292 local terms energy: -259.910267 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -70.509 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -970.682859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.682859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.882859 (E_RNA) where: Base-Base interactions energy: -552.257 where: short stacking energy: -229.640 Base-Backbone interact. energy: -0.844 local terms energy: -244.781935 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -930.294292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.294292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.694292 (E_RNA) where: Base-Base interactions energy: -541.045 where: short stacking energy: -224.834 Base-Backbone interact. energy: -0.055 local terms energy: -223.594380 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -900.239177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.239177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.639177 (E_RNA) where: Base-Base interactions energy: -488.865 where: short stacking energy: -200.976 Base-Backbone interact. energy: -2.165 local terms energy: -243.609155 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -842.556174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.556174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.756174 (E_RNA) where: Base-Base interactions energy: -487.558 where: short stacking energy: -180.192 Base-Backbone interact. energy: 0.933 local terms energy: -192.131635 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1172.222183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.222183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.822183 (E_RNA) where: Base-Base interactions energy: -701.175 where: short stacking energy: -298.654 Base-Backbone interact. energy: -2.251 local terms energy: -301.395717 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -87.459 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1161.316886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.316886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.316886 (E_RNA) where: Base-Base interactions energy: -680.490 where: short stacking energy: -288.383 Base-Backbone interact. energy: 4.793 local terms energy: -314.619375 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -85.222 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1141.732912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.732912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.132912 (E_RNA) where: Base-Base interactions energy: -690.803 where: short stacking energy: -271.697 Base-Backbone interact. energy: -1.716 local terms energy: -283.614261 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -80.520 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1047.459822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.459822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.459822 (E_RNA) where: Base-Base interactions energy: -616.671 where: short stacking energy: -243.481 Base-Backbone interact. energy: 1.757 local terms energy: -261.545794 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -987.002798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.002798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.002798 (E_RNA) where: Base-Base interactions energy: -590.444 where: short stacking energy: -236.697 Base-Backbone interact. energy: -0.700 local terms energy: -224.859345 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -989.040129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.040129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.040129 (E_RNA) where: Base-Base interactions energy: -547.776 where: short stacking energy: -237.585 Base-Backbone interact. energy: -1.403 local terms energy: -268.861123 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -61.328 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -969.001315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.001315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.801315 (E_RNA) where: Base-Base interactions energy: -549.999 where: short stacking energy: -244.269 Base-Backbone interact. energy: 0.344 local terms energy: -250.146185 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -70.300 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -948.374493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.374493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.774493 (E_RNA) where: Base-Base interactions energy: -547.257 where: short stacking energy: -233.579 Base-Backbone interact. energy: -0.965 local terms energy: -234.552647 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -919.007543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.007543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.407543 (E_RNA) where: Base-Base interactions energy: -525.465 where: short stacking energy: -204.622 Base-Backbone interact. energy: -1.620 local terms energy: -226.322177 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -818.068442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.068442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.868442 (E_RNA) where: Base-Base interactions energy: -468.191 where: short stacking energy: -190.189 Base-Backbone interact. energy: 2.051 local terms energy: -191.729180 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1177.520554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.520554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.720554 (E_RNA) where: Base-Base interactions energy: -696.210 where: short stacking energy: -290.735 Base-Backbone interact. energy: -1.530 local terms energy: -306.980419 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -88.437 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1160.079467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.079467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.679467 (E_RNA) where: Base-Base interactions energy: -704.061 where: short stacking energy: -289.258 Base-Backbone interact. energy: -3.167 local terms energy: -285.451432 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -88.601 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1142.417262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.417262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.817262 (E_RNA) where: Base-Base interactions energy: -693.318 where: short stacking energy: -278.304 Base-Backbone interact. energy: -0.498 local terms energy: -283.001831 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -78.936 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1077.363191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.363191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.563191 (E_RNA) where: Base-Base interactions energy: -626.934 where: short stacking energy: -248.512 Base-Backbone interact. energy: -2.015 local terms energy: -275.614205 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -70.913 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -999.461871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.461871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.461871 (E_RNA) where: Base-Base interactions energy: -569.170 where: short stacking energy: -231.801 Base-Backbone interact. energy: -0.328 local terms energy: -258.964137 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -974.515959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.515959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.115959 (E_RNA) where: Base-Base interactions energy: -557.371 where: short stacking energy: -249.246 Base-Backbone interact. energy: -0.868 local terms energy: -248.876556 where: bonds (distance) C4'-P energy: -61.909 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -952.600588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.600588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.400588 (E_RNA) where: Base-Base interactions energy: -525.618 where: short stacking energy: -208.197 Base-Backbone interact. energy: -0.460 local terms energy: -257.322778 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -914.781295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.781295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.981295 (E_RNA) where: Base-Base interactions energy: -511.873 where: short stacking energy: -213.197 Base-Backbone interact. energy: -0.363 local terms energy: -229.745472 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -55.104 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -929.330186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.330186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.930186 (E_RNA) where: Base-Base interactions energy: -540.560 where: short stacking energy: -206.462 Base-Backbone interact. energy: -2.288 local terms energy: -228.081695 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -837.377630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.377630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.777630 (E_RNA) where: Base-Base interactions energy: -468.933 where: short stacking energy: -181.524 Base-Backbone interact. energy: 1.337 local terms energy: -204.182178 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1165.043934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.043934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.843934 (E_RNA) where: Base-Base interactions energy: -704.138 where: short stacking energy: -290.596 Base-Backbone interact. energy: -1.227 local terms energy: -290.478592 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -84.870 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1167.116446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.116446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.316446 (E_RNA) where: Base-Base interactions energy: -716.112 where: short stacking energy: -298.945 Base-Backbone interact. energy: 0.112 local terms energy: -287.316482 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -65.143 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -83.983 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1116.734988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.734988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.334988 (E_RNA) where: Base-Base interactions energy: -677.407 where: short stacking energy: -281.291 Base-Backbone interact. energy: -1.888 local terms energy: -270.040073 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -86.126 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1061.241154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.241154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.841154 (E_RNA) where: Base-Base interactions energy: -615.791 where: short stacking energy: -251.443 Base-Backbone interact. energy: -1.286 local terms energy: -276.764218 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -75.081 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -994.763932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.763932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.563932 (E_RNA) where: Base-Base interactions energy: -570.532 where: short stacking energy: -235.541 Base-Backbone interact. energy: 3.503 local terms energy: -258.534394 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -960.795673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.795673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.795673 (E_RNA) where: Base-Base interactions energy: -538.538 where: short stacking energy: -220.114 Base-Backbone interact. energy: 0.187 local terms energy: -251.444715 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -943.131686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.131686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.731686 (E_RNA) where: Base-Base interactions energy: -551.514 where: short stacking energy: -213.410 Base-Backbone interact. energy: 0.135 local terms energy: -224.353036 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -925.991916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.991916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.991916 (E_RNA) where: Base-Base interactions energy: -537.812 where: short stacking energy: -205.025 Base-Backbone interact. energy: -2.178 local terms energy: -215.002114 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -904.786441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.786441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.586441 (E_RNA) where: Base-Base interactions energy: -524.855 where: short stacking energy: -211.517 Base-Backbone interact. energy: -0.854 local terms energy: -218.877872 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -811.202981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.202981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.802981 (E_RNA) where: Base-Base interactions energy: -466.303 where: short stacking energy: -179.569 Base-Backbone interact. energy: -0.540 local terms energy: -185.960303 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1170.964221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.964221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.164221 (E_RNA) where: Base-Base interactions energy: -711.732 where: short stacking energy: -292.258 Base-Backbone interact. energy: -0.109 local terms energy: -295.322920 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -84.011 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1159.234322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.234322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.434322 (E_RNA) where: Base-Base interactions energy: -700.023 where: short stacking energy: -274.726 Base-Backbone interact. energy: 0.837 local terms energy: -287.247895 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -73.995 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1124.294895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.294895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.494895 (E_RNA) where: Base-Base interactions energy: -675.117 where: short stacking energy: -275.246 Base-Backbone interact. energy: -1.766 local terms energy: -283.612015 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -86.686 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1079.695613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.695613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.695613 (E_RNA) where: Base-Base interactions energy: -630.215 where: short stacking energy: -258.525 Base-Backbone interact. energy: -1.908 local terms energy: -276.572753 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -77.797 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -998.521285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.521285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.721285 (E_RNA) where: Base-Base interactions energy: -566.064 where: short stacking energy: -241.492 Base-Backbone interact. energy: -0.106 local terms energy: -259.551686 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -71.442 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -910.007328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.007328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.807328 (E_RNA) where: Base-Base interactions energy: -504.064 where: short stacking energy: -205.258 Base-Backbone interact. energy: -2.864 local terms energy: -233.879018 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -975.212867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.212867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.212867 (E_RNA) where: Base-Base interactions energy: -564.399 where: short stacking energy: -219.072 Base-Backbone interact. energy: -1.735 local terms energy: -247.078892 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -946.287395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.287395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.887395 (E_RNA) where: Base-Base interactions energy: -530.592 where: short stacking energy: -235.912 Base-Backbone interact. energy: -0.231 local terms energy: -248.064162 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -62.312 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -845.063836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.063836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.863836 (E_RNA) where: Base-Base interactions energy: -474.360 where: short stacking energy: -183.551 Base-Backbone interact. energy: -2.279 local terms energy: -208.224374 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -897.436974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.436974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.636974 (E_RNA) where: Base-Base interactions energy: -499.554 where: short stacking energy: -204.325 Base-Backbone interact. energy: 0.996 local terms energy: -226.078793 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1170.871670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.871670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.271670 (E_RNA) where: Base-Base interactions energy: -709.145 where: short stacking energy: -290.302 Base-Backbone interact. energy: -1.169 local terms energy: -294.957570 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -87.026 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1148.236686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.236686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.836686 (E_RNA) where: Base-Base interactions energy: -683.031 where: short stacking energy: -276.105 Base-Backbone interact. energy: 0.123 local terms energy: -297.928723 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -84.937 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1126.505720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.505720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.705720 (E_RNA) where: Base-Base interactions energy: -669.390 where: short stacking energy: -277.303 Base-Backbone interact. energy: -0.502 local terms energy: -283.813709 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -62.740 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -77.891 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1091.471642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.071642 (E_RNA) where: Base-Base interactions energy: -650.870 where: short stacking energy: -265.945 Base-Backbone interact. energy: -0.778 local terms energy: -272.424490 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -71.731 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1013.445018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.445018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.445018 (E_RNA) where: Base-Base interactions energy: -573.736 where: short stacking energy: -253.250 Base-Backbone interact. energy: -1.491 local terms energy: -267.218003 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -66.443 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -978.602416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.602416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.802416 (E_RNA) where: Base-Base interactions energy: -561.283 where: short stacking energy: -238.462 Base-Backbone interact. energy: -0.695 local terms energy: -252.824092 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -60.790 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -937.384484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.384484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.584484 (E_RNA) where: Base-Base interactions energy: -527.967 where: short stacking energy: -212.290 Base-Backbone interact. energy: -1.155 local terms energy: -244.462470 where: bonds (distance) C4'-P energy: -56.026 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -937.224041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.224041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.824041 (E_RNA) where: Base-Base interactions energy: -543.604 where: short stacking energy: -213.699 Base-Backbone interact. energy: -0.914 local terms energy: -225.305991 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -64.932 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -852.105697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.105697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.705697 (E_RNA) where: Base-Base interactions energy: -491.145 where: short stacking energy: -197.453 Base-Backbone interact. energy: -2.768 local terms energy: -199.792306 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -900.750523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.750523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.950523 (E_RNA) where: Base-Base interactions energy: -501.608 where: short stacking energy: -210.966 Base-Backbone interact. energy: -0.501 local terms energy: -234.841833 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1168.887833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.887833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.487833 (E_RNA) where: Base-Base interactions energy: -683.107 where: short stacking energy: -287.848 Base-Backbone interact. energy: -1.560 local terms energy: -316.821005 where: bonds (distance) C4'-P energy: -59.498 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -88.833 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1154.682868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.682868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.282868 (E_RNA) where: Base-Base interactions energy: -700.549 where: short stacking energy: -283.411 Base-Backbone interact. energy: -1.507 local terms energy: -285.226624 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -85.604 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1116.412006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.412006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.212006 (E_RNA) where: Base-Base interactions energy: -653.482 where: short stacking energy: -264.479 Base-Backbone interact. energy: -1.478 local terms energy: -292.251553 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -80.172 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1066.860700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.860700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.860700 (E_RNA) where: Base-Base interactions energy: -612.226 where: short stacking energy: -267.035 Base-Backbone interact. energy: -0.617 local terms energy: -283.018506 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -49.123 tors. eta vs tors. theta energy: -75.085 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -990.064133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.064133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.864133 (E_RNA) where: Base-Base interactions energy: -568.100 where: short stacking energy: -234.697 Base-Backbone interact. energy: -0.029 local terms energy: -252.734576 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -990.955755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.955755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.955755 (E_RNA) where: Base-Base interactions energy: -573.327 where: short stacking energy: -220.879 Base-Backbone interact. energy: -1.027 local terms energy: -245.601730 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -944.155421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.155421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.555421 (E_RNA) where: Base-Base interactions energy: -534.490 where: short stacking energy: -228.887 Base-Backbone interact. energy: 0.584 local terms energy: -244.650058 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -69.567 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -926.148888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.148888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.148888 (E_RNA) where: Base-Base interactions energy: -556.344 where: short stacking energy: -208.283 Base-Backbone interact. energy: -0.800 local terms energy: -207.005369 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -868.053456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.053456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.653456 (E_RNA) where: Base-Base interactions energy: -490.805 where: short stacking energy: -199.156 Base-Backbone interact. energy: 6.258 local terms energy: -216.106472 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -839.433156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.433156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.833156 (E_RNA) where: Base-Base interactions energy: -472.527 where: short stacking energy: -191.054 Base-Backbone interact. energy: -0.153 local terms energy: -201.152647 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1176.031503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.031503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.831503 (E_RNA) where: Base-Base interactions energy: -694.121 where: short stacking energy: -290.081 Base-Backbone interact. energy: -0.582 local terms energy: -321.128807 where: bonds (distance) C4'-P energy: -56.056 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -48.259 tors. eta vs tors. theta energy: -92.275 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1149.696859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.696859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.896859 (E_RNA) where: Base-Base interactions energy: -694.736 where: short stacking energy: -286.426 Base-Backbone interact. energy: -2.078 local terms energy: -289.082523 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -55.443 flat angles C4'-P-C4' energy: -63.099 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -87.997 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1121.194645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.194645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.394645 (E_RNA) where: Base-Base interactions energy: -667.266 where: short stacking energy: -274.794 Base-Backbone interact. energy: -0.679 local terms energy: -280.449092 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -84.782 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1049.324084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.324084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.524084 (E_RNA) where: Base-Base interactions energy: -615.061 where: short stacking energy: -250.674 Base-Backbone interact. energy: -1.783 local terms energy: -259.679849 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -64.866 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -994.866251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.866251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.066251 (E_RNA) where: Base-Base interactions energy: -564.527 where: short stacking energy: -242.622 Base-Backbone interact. energy: -2.205 local terms energy: -264.334631 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -64.824 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -962.080006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.080006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.280006 (E_RNA) where: Base-Base interactions energy: -553.120 where: short stacking energy: -246.099 Base-Backbone interact. energy: -0.360 local terms energy: -244.799675 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -61.688 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -989.038780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.038780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.038780 (E_RNA) where: Base-Base interactions energy: -567.833 where: short stacking energy: -224.387 Base-Backbone interact. energy: 1.883 local terms energy: -252.088381 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -924.981164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.981164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.781164 (E_RNA) where: Base-Base interactions energy: -508.204 where: short stacking energy: -201.885 Base-Backbone interact. energy: -0.752 local terms energy: -246.825909 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -879.029491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.029491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.429491 (E_RNA) where: Base-Base interactions energy: -495.779 where: short stacking energy: -200.462 Base-Backbone interact. energy: -0.500 local terms energy: -217.150367 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -873.438672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.438672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.838672 (E_RNA) where: Base-Base interactions energy: -503.120 where: short stacking energy: -213.538 Base-Backbone interact. energy: -4.100 local terms energy: -209.618870 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1165.555186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.555186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.955186 (E_RNA) where: Base-Base interactions energy: -686.958 where: short stacking energy: -289.851 Base-Backbone interact. energy: 0.337 local terms energy: -313.333701 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -92.751 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1156.452360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.452360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.452360 (E_RNA) where: Base-Base interactions energy: -705.551 where: short stacking energy: -286.289 Base-Backbone interact. energy: 0.297 local terms energy: -289.199244 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -80.070 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1130.211817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.211817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.411817 (E_RNA) where: Base-Base interactions energy: -668.321 where: short stacking energy: -280.817 Base-Backbone interact. energy: -2.687 local terms energy: -286.404172 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -61.646 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -82.651 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1061.050810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.050810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.250810 (E_RNA) where: Base-Base interactions energy: -643.923 where: short stacking energy: -253.442 Base-Backbone interact. energy: -1.422 local terms energy: -242.905718 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -65.765 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -997.427246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.427246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.427246 (E_RNA) where: Base-Base interactions energy: -569.823 where: short stacking energy: -234.112 Base-Backbone interact. energy: -1.209 local terms energy: -255.394923 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -985.716630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.716630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.716630 (E_RNA) where: Base-Base interactions energy: -554.327 where: short stacking energy: -242.673 Base-Backbone interact. energy: -1.850 local terms energy: -258.539325 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -67.813 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -973.958331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.958331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.158331 (E_RNA) where: Base-Base interactions energy: -563.652 where: short stacking energy: -230.018 Base-Backbone interact. energy: -0.991 local terms energy: -245.515932 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -906.433351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.433351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.433351 (E_RNA) where: Base-Base interactions energy: -530.278 where: short stacking energy: -197.486 Base-Backbone interact. energy: -1.259 local terms energy: -212.896616 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -937.188825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.188825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.388825 (E_RNA) where: Base-Base interactions energy: -535.534 where: short stacking energy: -227.732 Base-Backbone interact. energy: -0.755 local terms energy: -237.099433 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -864.300287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.300287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.300287 (E_RNA) where: Base-Base interactions energy: -485.377 where: short stacking energy: -213.718 Base-Backbone interact. energy: -1.502 local terms energy: -215.420630 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1167.019803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.019803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.219803 (E_RNA) where: Base-Base interactions energy: -700.348 where: short stacking energy: -297.634 Base-Backbone interact. energy: -1.392 local terms energy: -301.479399 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -90.607 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1158.419198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.419198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.619198 (E_RNA) where: Base-Base interactions energy: -680.482 where: short stacking energy: -280.894 Base-Backbone interact. energy: -1.915 local terms energy: -312.222773 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -48.576 tors. eta vs tors. theta energy: -87.890 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1143.182977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.182977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.182977 (E_RNA) where: Base-Base interactions energy: -678.561 where: short stacking energy: -277.107 Base-Backbone interact. energy: -1.531 local terms energy: -292.091138 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -85.468 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1032.910510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.910510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.110510 (E_RNA) where: Base-Base interactions energy: -584.913 where: short stacking energy: -246.528 Base-Backbone interact. energy: -1.159 local terms energy: -274.037977 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -69.335 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -991.559524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.559524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.559524 (E_RNA) where: Base-Base interactions energy: -585.088 where: short stacking energy: -230.110 Base-Backbone interact. energy: 0.202 local terms energy: -235.673950 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -960.004049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.004049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.004049 (E_RNA) where: Base-Base interactions energy: -559.092 where: short stacking energy: -222.179 Base-Backbone interact. energy: -1.139 local terms energy: -228.772987 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -939.908851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.908851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.108851 (E_RNA) where: Base-Base interactions energy: -544.541 where: short stacking energy: -229.395 Base-Backbone interact. energy: -0.467 local terms energy: -231.101631 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -908.038681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.038681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.438681 (E_RNA) where: Base-Base interactions energy: -518.427 where: short stacking energy: -198.348 Base-Backbone interact. energy: -0.911 local terms energy: -223.100981 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -903.091471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.091471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.291471 (E_RNA) where: Base-Base interactions energy: -510.509 where: short stacking energy: -211.139 Base-Backbone interact. energy: -0.053 local terms energy: -228.729363 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -55.060 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -841.956828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.956828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.956828 (E_RNA) where: Base-Base interactions energy: -489.702 where: short stacking energy: -206.207 Base-Backbone interact. energy: 5.007 local terms energy: -195.262221 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1170.570132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.570132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.970132 (E_RNA) where: Base-Base interactions energy: -691.391 where: short stacking energy: -290.063 Base-Backbone interact. energy: -0.135 local terms energy: -313.444446 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -87.109 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1140.087294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.087294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.087294 (E_RNA) where: Base-Base interactions energy: -687.541 where: short stacking energy: -283.617 Base-Backbone interact. energy: 0.507 local terms energy: -282.053585 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -62.752 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -85.269 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1129.484043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.484043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.284043 (E_RNA) where: Base-Base interactions energy: -666.244 where: short stacking energy: -281.426 Base-Backbone interact. energy: -0.311 local terms energy: -293.729310 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -89.282 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1053.260630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.260630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.260630 (E_RNA) where: Base-Base interactions energy: -611.099 where: short stacking energy: -265.738 Base-Backbone interact. energy: -0.391 local terms energy: -270.770966 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -74.211 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1001.145681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.145681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.545681 (E_RNA) where: Base-Base interactions energy: -567.244 where: short stacking energy: -244.471 Base-Backbone interact. energy: -1.283 local terms energy: -267.018157 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -67.616 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -942.326817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.326817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.926817 (E_RNA) where: Base-Base interactions energy: -535.601 where: short stacking energy: -213.012 Base-Backbone interact. energy: 0.475 local terms energy: -239.801084 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -935.706067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.706067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.906067 (E_RNA) where: Base-Base interactions energy: -548.484 where: short stacking energy: -222.012 Base-Backbone interact. energy: 2.641 local terms energy: -226.063210 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -928.825212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.825212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.025212 (E_RNA) where: Base-Base interactions energy: -529.006 where: short stacking energy: -217.486 Base-Backbone interact. energy: -1.198 local terms energy: -234.821118 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -56.680 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -937.890090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.890090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.090090 (E_RNA) where: Base-Base interactions energy: -533.639 where: short stacking energy: -229.136 Base-Backbone interact. energy: -2.901 local terms energy: -237.550188 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -65.394 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -854.557697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.557697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.757697 (E_RNA) where: Base-Base interactions energy: -491.510 where: short stacking energy: -190.986 Base-Backbone interact. energy: 0.467 local terms energy: -199.715466 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1174.594074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.594074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.194074 (E_RNA) where: Base-Base interactions energy: -710.796 where: short stacking energy: -293.329 Base-Backbone interact. energy: -1.419 local terms energy: -294.979287 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1149.478892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.478892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.678892 (E_RNA) where: Base-Base interactions energy: -687.858 where: short stacking energy: -276.142 Base-Backbone interact. energy: -0.572 local terms energy: -288.248675 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -74.679 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1137.927769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.927769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.727769 (E_RNA) where: Base-Base interactions energy: -663.307 where: short stacking energy: -266.578 Base-Backbone interact. energy: -0.875 local terms energy: -304.545844 where: bonds (distance) C4'-P energy: -59.556 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -65.768 flat angles P-C4'-P energy: -48.997 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1028.823655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.823655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.823655 (E_RNA) where: Base-Base interactions energy: -584.596 where: short stacking energy: -236.707 Base-Backbone interact. energy: -0.336 local terms energy: -272.891666 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -997.054233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.054233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.054233 (E_RNA) where: Base-Base interactions energy: -565.720 where: short stacking energy: -229.056 Base-Backbone interact. energy: -0.752 local terms energy: -259.582069 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -67.459 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -975.519034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.519034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.519034 (E_RNA) where: Base-Base interactions energy: -552.972 where: short stacking energy: -234.494 Base-Backbone interact. energy: -0.962 local terms energy: -250.585135 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -56.325 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -935.116722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.116722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.516722 (E_RNA) where: Base-Base interactions energy: -536.545 where: short stacking energy: -218.359 Base-Backbone interact. energy: -1.478 local terms energy: -231.493427 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -926.687360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.687360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.287360 (E_RNA) where: Base-Base interactions energy: -531.128 where: short stacking energy: -210.759 Base-Backbone interact. energy: 0.489 local terms energy: -228.648445 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -903.514450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.514450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.514450 (E_RNA) where: Base-Base interactions energy: -511.687 where: short stacking energy: -212.072 Base-Backbone interact. energy: -1.065 local terms energy: -219.762017 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -56.264 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -844.908647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.908647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.308647 (E_RNA) where: Base-Base interactions energy: -487.452 where: short stacking energy: -195.669 Base-Backbone interact. energy: 2.185 local terms energy: -203.041636 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1175.054578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.054578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.654578 (E_RNA) where: Base-Base interactions energy: -702.698 where: short stacking energy: -280.904 Base-Backbone interact. energy: -1.652 local terms energy: -303.304987 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -83.477 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1162.100586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.100586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.900586 (E_RNA) where: Base-Base interactions energy: -676.564 where: short stacking energy: -278.534 Base-Backbone interact. energy: -1.535 local terms energy: -314.800878 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -47.197 tors. eta vs tors. theta energy: -86.982 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1126.266825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.266825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.466825 (E_RNA) where: Base-Base interactions energy: -671.253 where: short stacking energy: -271.336 Base-Backbone interact. energy: -1.088 local terms energy: -281.126787 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -78.772 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1017.932577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.932577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.132577 (E_RNA) where: Base-Base interactions energy: -596.774 where: short stacking energy: -243.212 Base-Backbone interact. energy: -1.560 local terms energy: -246.798675 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -64.345 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -982.138964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.138964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.138964 (E_RNA) where: Base-Base interactions energy: -555.532 where: short stacking energy: -224.168 Base-Backbone interact. energy: -0.259 local terms energy: -255.348566 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1015.872287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.872287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.672287 (E_RNA) where: Base-Base interactions energy: -576.068 where: short stacking energy: -244.497 Base-Backbone interact. energy: -0.266 local terms energy: -270.338430 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -942.383715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.383715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.383715 (E_RNA) where: Base-Base interactions energy: -542.180 where: short stacking energy: -218.083 Base-Backbone interact. energy: -1.663 local terms energy: -236.540536 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -53.888 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -944.081622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.081622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.681622 (E_RNA) where: Base-Base interactions energy: -542.703 where: short stacking energy: -207.261 Base-Backbone interact. energy: -0.983 local terms energy: -232.995686 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -914.885181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.885181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.485181 (E_RNA) where: Base-Base interactions energy: -507.090 where: short stacking energy: -213.519 Base-Backbone interact. energy: -1.327 local terms energy: -239.067730 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -843.981778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.981778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.381778 (E_RNA) where: Base-Base interactions energy: -483.317 where: short stacking energy: -183.885 Base-Backbone interact. energy: -1.568 local terms energy: -193.496533 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1163.775241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.775241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.375241 (E_RNA) where: Base-Base interactions energy: -688.828 where: short stacking energy: -284.661 Base-Backbone interact. energy: -1.491 local terms energy: -306.056381 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -89.618 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1127.358693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.358693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.358693 (E_RNA) where: Base-Base interactions energy: -663.837 where: short stacking energy: -274.045 Base-Backbone interact. energy: -0.471 local terms energy: -292.050867 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -47.918 tors. eta vs tors. theta energy: -91.958 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1128.941973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.941973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.741973 (E_RNA) where: Base-Base interactions energy: -680.349 where: short stacking energy: -277.652 Base-Backbone interact. energy: -1.949 local terms energy: -277.444235 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -79.611 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1021.288020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.288020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.088020 (E_RNA) where: Base-Base interactions energy: -592.575 where: short stacking energy: -240.894 Base-Backbone interact. energy: 0.666 local terms energy: -260.179296 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -993.790464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.790464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.590464 (E_RNA) where: Base-Base interactions energy: -564.260 where: short stacking energy: -233.050 Base-Backbone interact. energy: -1.105 local terms energy: -259.225733 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1013.842565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.842565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.642565 (E_RNA) where: Base-Base interactions energy: -587.159 where: short stacking energy: -247.202 Base-Backbone interact. energy: -1.280 local terms energy: -256.203649 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -940.108656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.108656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.908656 (E_RNA) where: Base-Base interactions energy: -554.013 where: short stacking energy: -219.798 Base-Backbone interact. energy: -0.602 local terms energy: -225.294047 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -54.908 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -917.429321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.429321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.229321 (E_RNA) where: Base-Base interactions energy: -513.154 where: short stacking energy: -208.907 Base-Backbone interact. energy: -0.323 local terms energy: -234.751838 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -926.241881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.241881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.041881 (E_RNA) where: Base-Base interactions energy: -518.414 where: short stacking energy: -211.234 Base-Backbone interact. energy: -1.242 local terms energy: -237.386251 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -838.268959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.268959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.668959 (E_RNA) where: Base-Base interactions energy: -469.127 where: short stacking energy: -184.261 Base-Backbone interact. energy: -0.701 local terms energy: -211.840938 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1170.701147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.701147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.701147 (E_RNA) where: Base-Base interactions energy: -702.459 where: short stacking energy: -295.820 Base-Backbone interact. energy: -1.094 local terms energy: -305.147814 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -86.807 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1139.190705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.190705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.190705 (E_RNA) where: Base-Base interactions energy: -668.853 where: short stacking energy: -277.338 Base-Backbone interact. energy: -1.166 local terms energy: -298.171818 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -45.302 tors. eta vs tors. theta energy: -88.083 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1144.304687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.304687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.104687 (E_RNA) where: Base-Base interactions energy: -682.938 where: short stacking energy: -276.896 Base-Backbone interact. energy: -0.809 local terms energy: -291.358208 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -67.386 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -72.858 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1053.758678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.758678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.958678 (E_RNA) where: Base-Base interactions energy: -604.383 where: short stacking energy: -239.155 Base-Backbone interact. energy: -0.894 local terms energy: -275.681032 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -994.164125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.164125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.164125 (E_RNA) where: Base-Base interactions energy: -557.768 where: short stacking energy: -244.544 Base-Backbone interact. energy: -2.188 local terms energy: -263.208870 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -80.810 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1018.848498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.848498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.248498 (E_RNA) where: Base-Base interactions energy: -598.119 where: short stacking energy: -246.916 Base-Backbone interact. energy: 0.456 local terms energy: -255.585193 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -935.258048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.258048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.258048 (E_RNA) where: Base-Base interactions energy: -540.836 where: short stacking energy: -214.739 Base-Backbone interact. energy: -0.526 local terms energy: -222.896431 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -915.628226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.628226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.628226 (E_RNA) where: Base-Base interactions energy: -533.965 where: short stacking energy: -218.176 Base-Backbone interact. energy: -0.812 local terms energy: -218.851206 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -902.889588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.889588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.889588 (E_RNA) where: Base-Base interactions energy: -503.459 where: short stacking energy: -189.353 Base-Backbone interact. energy: -1.600 local terms energy: -226.830531 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -852.614428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.614428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.814428 (E_RNA) where: Base-Base interactions energy: -498.681 where: short stacking energy: -188.015 Base-Backbone interact. energy: 0.870 local terms energy: -191.003320 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1166.472136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.472136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.872136 (E_RNA) where: Base-Base interactions energy: -700.228 where: short stacking energy: -287.762 Base-Backbone interact. energy: -0.351 local terms energy: -300.292664 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -90.684 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1144.062849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.062849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.862849 (E_RNA) where: Base-Base interactions energy: -693.472 where: short stacking energy: -263.770 Base-Backbone interact. energy: 0.037 local terms energy: -281.427836 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -83.094 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1158.884875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.884875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.884875 (E_RNA) where: Base-Base interactions energy: -688.023 where: short stacking energy: -289.565 Base-Backbone interact. energy: -1.865 local terms energy: -297.996830 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -68.675 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -84.400 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1024.912933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.912933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.712933 (E_RNA) where: Base-Base interactions energy: -577.193 where: short stacking energy: -261.129 Base-Backbone interact. energy: -0.791 local terms energy: -277.728717 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1021.266663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.266663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.266663 (E_RNA) where: Base-Base interactions energy: -591.729 where: short stacking energy: -236.287 Base-Backbone interact. energy: -1.498 local terms energy: -257.039919 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -63.759 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1029.178630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.178630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.378630 (E_RNA) where: Base-Base interactions energy: -607.979 where: short stacking energy: -239.080 Base-Backbone interact. energy: 1.858 local terms energy: -250.257882 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -63.867 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -950.335514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.335514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.135514 (E_RNA) where: Base-Base interactions energy: -559.870 where: short stacking energy: -236.128 Base-Backbone interact. energy: 2.162 local terms energy: -223.428204 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -948.552314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.552314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.752314 (E_RNA) where: Base-Base interactions energy: -549.752 where: short stacking energy: -218.036 Base-Backbone interact. energy: -1.514 local terms energy: -224.486053 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -879.311255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.311255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.911255 (E_RNA) where: Base-Base interactions energy: -500.615 where: short stacking energy: -212.375 Base-Backbone interact. energy: -0.335 local terms energy: -210.961302 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -860.097368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.097368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.897368 (E_RNA) where: Base-Base interactions energy: -489.400 where: short stacking energy: -193.233 Base-Backbone interact. energy: 2.326 local terms energy: -212.823797 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1171.574050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.574050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.374050 (E_RNA) where: Base-Base interactions energy: -711.028 where: short stacking energy: -296.549 Base-Backbone interact. energy: -1.421 local terms energy: -289.924734 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -82.356 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1151.369654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.369654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.569654 (E_RNA) where: Base-Base interactions energy: -691.801 where: short stacking energy: -290.318 Base-Backbone interact. energy: -1.641 local terms energy: -294.127573 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -92.953 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1144.603503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.603503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.803503 (E_RNA) where: Base-Base interactions energy: -681.891 where: short stacking energy: -272.943 Base-Backbone interact. energy: -1.455 local terms energy: -288.457747 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -84.564 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1042.047823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.047823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.647823 (E_RNA) where: Base-Base interactions energy: -601.408 where: short stacking energy: -266.664 Base-Backbone interact. energy: 0.211 local terms energy: -273.450682 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -83.645 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1034.598404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.598404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.798404 (E_RNA) where: Base-Base interactions energy: -601.436 where: short stacking energy: -250.812 Base-Backbone interact. energy: -0.821 local terms energy: -259.541688 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -989.098943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.098943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.898943 (E_RNA) where: Base-Base interactions energy: -585.000 where: short stacking energy: -234.332 Base-Backbone interact. energy: -1.210 local terms energy: -233.688470 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -947.824672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.824672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.824672 (E_RNA) where: Base-Base interactions energy: -543.386 where: short stacking energy: -214.628 Base-Backbone interact. energy: -1.138 local terms energy: -232.300014 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -893.275676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.275676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.275676 (E_RNA) where: Base-Base interactions energy: -503.630 where: short stacking energy: -199.369 Base-Backbone interact. energy: -1.039 local terms energy: -217.607006 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -903.320763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.320763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.320763 (E_RNA) where: Base-Base interactions energy: -524.258 where: short stacking energy: -214.150 Base-Backbone interact. energy: -0.865 local terms energy: -207.197697 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -55.063 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -851.334456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.334456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.134456 (E_RNA) where: Base-Base interactions energy: -476.308 where: short stacking energy: -206.187 Base-Backbone interact. energy: -2.456 local terms energy: -212.370818 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1142.999421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.999421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.199421 (E_RNA) where: Base-Base interactions energy: -686.361 where: short stacking energy: -277.784 Base-Backbone interact. energy: -1.163 local terms energy: -282.676171 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -83.798 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1161.266047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.266047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.066047 (E_RNA) where: Base-Base interactions energy: -702.154 where: short stacking energy: -287.976 Base-Backbone interact. energy: -0.857 local terms energy: -289.054847 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -81.175 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1117.458202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.458202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.458202 (E_RNA) where: Base-Base interactions energy: -665.809 where: short stacking energy: -277.345 Base-Backbone interact. energy: -1.636 local terms energy: -279.013044 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -76.606 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1053.890009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.890009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.290009 (E_RNA) where: Base-Base interactions energy: -600.158 where: short stacking energy: -264.179 Base-Backbone interact. energy: -0.991 local terms energy: -287.140970 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -79.411 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1033.450019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.450019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.650019 (E_RNA) where: Base-Base interactions energy: -605.915 where: short stacking energy: -231.619 Base-Backbone interact. energy: -0.385 local terms energy: -254.349486 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -66.344 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -981.282267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.282267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.882267 (E_RNA) where: Base-Base interactions energy: -572.694 where: short stacking energy: -247.909 Base-Backbone interact. energy: -0.726 local terms energy: -240.461731 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -67.581 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -927.287573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.287573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.287573 (E_RNA) where: Base-Base interactions energy: -534.038 where: short stacking energy: -220.058 Base-Backbone interact. energy: -0.655 local terms energy: -230.593930 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -903.400736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.400736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.400736 (E_RNA) where: Base-Base interactions energy: -498.848 where: short stacking energy: -205.700 Base-Backbone interact. energy: 0.740 local terms energy: -234.292112 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -898.969250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.969250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.769250 (E_RNA) where: Base-Base interactions energy: -511.496 where: short stacking energy: -201.185 Base-Backbone interact. energy: 1.258 local terms energy: -219.531059 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -866.530945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.530945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.530945 (E_RNA) where: Base-Base interactions energy: -498.302 where: short stacking energy: -197.542 Base-Backbone interact. energy: 2.347 local terms energy: -208.576778 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1178.186445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.186445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.386445 (E_RNA) where: Base-Base interactions energy: -707.310 where: short stacking energy: -293.465 Base-Backbone interact. energy: -2.898 local terms energy: -295.178999 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -86.668 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1128.969379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.969379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.969379 (E_RNA) where: Base-Base interactions energy: -679.821 where: short stacking energy: -270.314 Base-Backbone interact. energy: -0.050 local terms energy: -278.098166 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -73.939 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1122.835245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.835245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.435245 (E_RNA) where: Base-Base interactions energy: -676.046 where: short stacking energy: -286.010 Base-Backbone interact. energy: -1.524 local terms energy: -277.866026 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -91.411 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1053.726984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.726984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.926984 (E_RNA) where: Base-Base interactions energy: -606.643 where: short stacking energy: -256.567 Base-Backbone interact. energy: 0.389 local terms energy: -274.672204 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -981.996523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.996523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.996523 (E_RNA) where: Base-Base interactions energy: -553.129 where: short stacking energy: -242.425 Base-Backbone interact. energy: -0.717 local terms energy: -257.150693 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -70.023 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1019.834356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.834356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.034356 (E_RNA) where: Base-Base interactions energy: -601.100 where: short stacking energy: -246.353 Base-Backbone interact. energy: -2.386 local terms energy: -243.547835 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -962.311019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.311019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.311019 (E_RNA) where: Base-Base interactions energy: -566.930 where: short stacking energy: -236.639 Base-Backbone interact. energy: -0.427 local terms energy: -232.954190 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -904.410403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.410403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.210403 (E_RNA) where: Base-Base interactions energy: -497.220 where: short stacking energy: -192.275 Base-Backbone interact. energy: 0.970 local terms energy: -238.959788 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -871.775608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.775608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.975608 (E_RNA) where: Base-Base interactions energy: -489.490 where: short stacking energy: -189.294 Base-Backbone interact. energy: 0.278 local terms energy: -218.762983 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -882.877193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.877193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.877193 (E_RNA) where: Base-Base interactions energy: -495.424 where: short stacking energy: -214.767 Base-Backbone interact. energy: -0.885 local terms energy: -224.568718 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1184.317255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.317255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.517255 (E_RNA) where: Base-Base interactions energy: -709.463 where: short stacking energy: -295.954 Base-Backbone interact. energy: -1.093 local terms energy: -300.961415 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -91.747 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1151.288213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.288213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.888213 (E_RNA) where: Base-Base interactions energy: -684.612 where: short stacking energy: -279.193 Base-Backbone interact. energy: 2.306 local terms energy: -301.582532 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -89.680 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1110.245022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.245022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.445022 (E_RNA) where: Base-Base interactions energy: -658.522 where: short stacking energy: -280.856 Base-Backbone interact. energy: -2.371 local terms energy: -285.552617 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -75.284 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1040.415992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.415992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.015992 (E_RNA) where: Base-Base interactions energy: -595.645 where: short stacking energy: -245.825 Base-Backbone interact. energy: -1.244 local terms energy: -276.126345 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -82.354 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1016.187297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.187297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.787297 (E_RNA) where: Base-Base interactions energy: -579.025 where: short stacking energy: -237.372 Base-Backbone interact. energy: -1.558 local terms energy: -268.204808 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -74.627 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1026.319112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.319112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.319112 (E_RNA) where: Base-Base interactions energy: -590.815 where: short stacking energy: -249.434 Base-Backbone interact. energy: -1.029 local terms energy: -263.475408 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -73.827 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -953.639425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.639425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.239425 (E_RNA) where: Base-Base interactions energy: -554.015 where: short stacking energy: -230.601 Base-Backbone interact. energy: -1.351 local terms energy: -230.872600 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -884.570135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.570135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.370135 (E_RNA) where: Base-Base interactions energy: -484.712 where: short stacking energy: -191.771 Base-Backbone interact. energy: -3.211 local terms energy: -236.446853 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -872.635774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.635774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.635774 (E_RNA) where: Base-Base interactions energy: -489.847 where: short stacking energy: -196.689 Base-Backbone interact. energy: 2.041 local terms energy: -213.830153 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -882.382276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.382276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.782276 (E_RNA) where: Base-Base interactions energy: -505.154 where: short stacking energy: -195.732 Base-Backbone interact. energy: -1.189 local terms energy: -210.439431 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1173.505542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.505542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.705542 (E_RNA) where: Base-Base interactions energy: -710.887 where: short stacking energy: -294.821 Base-Backbone interact. energy: -2.003 local terms energy: -287.815064 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -81.586 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1160.697416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.697416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.297416 (E_RNA) where: Base-Base interactions energy: -701.657 where: short stacking energy: -297.881 Base-Backbone interact. energy: -2.920 local terms energy: -288.720157 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: -90.425 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1131.998189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.998189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.198189 (E_RNA) where: Base-Base interactions energy: -652.101 where: short stacking energy: -267.077 Base-Backbone interact. energy: -0.909 local terms energy: -306.187921 where: bonds (distance) C4'-P energy: -59.761 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -83.272 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1031.761878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.761878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.761878 (E_RNA) where: Base-Base interactions energy: -575.824 where: short stacking energy: -260.200 Base-Backbone interact. energy: -0.070 local terms energy: -284.868307 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -80.239 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1061.956083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.956083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.156083 (E_RNA) where: Base-Base interactions energy: -606.433 where: short stacking energy: -252.807 Base-Backbone interact. energy: -0.841 local terms energy: -281.881647 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -75.898 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1002.469915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.469915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.669915 (E_RNA) where: Base-Base interactions energy: -575.425 where: short stacking energy: -237.252 Base-Backbone interact. energy: -2.221 local terms energy: -261.023946 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -71.007 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -969.036856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.036856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.236856 (E_RNA) where: Base-Base interactions energy: -558.514 where: short stacking energy: -234.125 Base-Backbone interact. energy: -0.682 local terms energy: -246.041041 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -895.997718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.997718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.197718 (E_RNA) where: Base-Base interactions energy: -504.721 where: short stacking energy: -210.921 Base-Backbone interact. energy: -1.085 local terms energy: -226.391108 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -55.091 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -899.646289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.646289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.846289 (E_RNA) where: Base-Base interactions energy: -514.100 where: short stacking energy: -207.142 Base-Backbone interact. energy: -1.634 local terms energy: -220.112444 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -838.016051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.016051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.416051 (E_RNA) where: Base-Base interactions energy: -468.906 where: short stacking energy: -190.373 Base-Backbone interact. energy: -0.738 local terms energy: -202.772581 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1177.598084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.598084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.798084 (E_RNA) where: Base-Base interactions energy: -711.637 where: short stacking energy: -292.432 Base-Backbone interact. energy: -1.503 local terms energy: -291.658251 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -85.951 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1152.585638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.585638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.985638 (E_RNA) where: Base-Base interactions energy: -683.919 where: short stacking energy: -287.481 Base-Backbone interact. energy: 0.681 local terms energy: -303.747266 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -48.433 tors. eta vs tors. theta energy: -90.290 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1133.989989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.989989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.989989 (E_RNA) where: Base-Base interactions energy: -681.211 where: short stacking energy: -277.692 Base-Backbone interact. energy: -2.997 local terms energy: -278.781532 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -84.986 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1094.787246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.787246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.987246 (E_RNA) where: Base-Base interactions energy: -650.670 where: short stacking energy: -257.000 Base-Backbone interact. energy: 0.088 local terms energy: -271.405257 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -68.510 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -997.890601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.890601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.890601 (E_RNA) where: Base-Base interactions energy: -568.275 where: short stacking energy: -253.058 Base-Backbone interact. energy: -0.600 local terms energy: -258.015658 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -954.858329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.858329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.658329 (E_RNA) where: Base-Base interactions energy: -550.176 where: short stacking energy: -228.190 Base-Backbone interact. energy: 2.182 local terms energy: -237.664211 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -970.372811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.372811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.172811 (E_RNA) where: Base-Base interactions energy: -558.016 where: short stacking energy: -234.898 Base-Backbone interact. energy: -0.738 local terms energy: -242.418884 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -914.594279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.594279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.794279 (E_RNA) where: Base-Base interactions energy: -513.171 where: short stacking energy: -213.472 Base-Backbone interact. energy: -1.203 local terms energy: -236.419932 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -871.919812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.919812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.919812 (E_RNA) where: Base-Base interactions energy: -489.194 where: short stacking energy: -202.342 Base-Backbone interact. energy: -2.850 local terms energy: -217.876032 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -893.429234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.429234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.429234 (E_RNA) where: Base-Base interactions energy: -512.502 where: short stacking energy: -207.617 Base-Backbone interact. energy: -0.172 local terms energy: -218.756004 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1175.664759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.664759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.664759 (E_RNA) where: Base-Base interactions energy: -714.642 where: short stacking energy: -290.975 Base-Backbone interact. energy: 0.766 local terms energy: -299.788771 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -49.883 tors. eta vs tors. theta energy: -90.081 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1151.519213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.519213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.519213 (E_RNA) where: Base-Base interactions energy: -693.316 where: short stacking energy: -289.641 Base-Backbone interact. energy: -1.043 local terms energy: -286.160035 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -82.937 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1098.696129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.696129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.896129 (E_RNA) where: Base-Base interactions energy: -642.905 where: short stacking energy: -270.588 Base-Backbone interact. energy: -0.302 local terms energy: -282.688563 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -62.940 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -80.353 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1114.901152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.901152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.901152 (E_RNA) where: Base-Base interactions energy: -658.681 where: short stacking energy: -270.936 Base-Backbone interact. energy: -2.230 local terms energy: -282.989899 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -83.052 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -975.447378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.447378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.647378 (E_RNA) where: Base-Base interactions energy: -565.418 where: short stacking energy: -234.821 Base-Backbone interact. energy: -1.240 local terms energy: -244.988841 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -60.406 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -973.949024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.949024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.749024 (E_RNA) where: Base-Base interactions energy: -564.374 where: short stacking energy: -243.885 Base-Backbone interact. energy: -2.339 local terms energy: -238.036206 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -69.183 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -968.389327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.389327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.389327 (E_RNA) where: Base-Base interactions energy: -559.038 where: short stacking energy: -231.291 Base-Backbone interact. energy: -2.865 local terms energy: -235.486016 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -67.330 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -910.155792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.155792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.155792 (E_RNA) where: Base-Base interactions energy: -506.279 where: short stacking energy: -210.590 Base-Backbone interact. energy: 0.950 local terms energy: -233.826909 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -884.517396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.517396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.917396 (E_RNA) where: Base-Base interactions energy: -495.453 where: short stacking energy: -196.449 Base-Backbone interact. energy: -2.115 local terms energy: -230.348977 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -867.351161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.351161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.551161 (E_RNA) where: Base-Base interactions energy: -475.501 where: short stacking energy: -184.254 Base-Backbone interact. energy: -1.008 local terms energy: -227.042941 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1156.415122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.415122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.015122 (E_RNA) where: Base-Base interactions energy: -692.605 where: short stacking energy: -278.283 Base-Backbone interact. energy: -0.041 local terms energy: -296.369648 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -90.627 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1147.033008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.033008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.233008 (E_RNA) where: Base-Base interactions energy: -670.416 where: short stacking energy: -288.633 Base-Backbone interact. energy: -0.570 local terms energy: -303.247175 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -82.472 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1087.371879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.371879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.571879 (E_RNA) where: Base-Base interactions energy: -635.715 where: short stacking energy: -254.870 Base-Backbone interact. energy: -0.529 local terms energy: -278.328231 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1111.390438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.390438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.590438 (E_RNA) where: Base-Base interactions energy: -662.642 where: short stacking energy: -280.690 Base-Backbone interact. energy: -0.546 local terms energy: -275.401656 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -85.815 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1036.911085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.911085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.511085 (E_RNA) where: Base-Base interactions energy: -599.907 where: short stacking energy: -243.194 Base-Backbone interact. energy: -0.520 local terms energy: -278.083636 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -77.648 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -961.988626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.988626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.988626 (E_RNA) where: Base-Base interactions energy: -558.427 where: short stacking energy: -235.688 Base-Backbone interact. energy: -0.690 local terms energy: -231.872340 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -949.039270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.039270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.439270 (E_RNA) where: Base-Base interactions energy: -558.383 where: short stacking energy: -228.182 Base-Backbone interact. energy: -0.886 local terms energy: -224.170087 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -934.557671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.557671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.957671 (E_RNA) where: Base-Base interactions energy: -534.236 where: short stacking energy: -221.906 Base-Backbone interact. energy: -0.684 local terms energy: -243.037545 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -58.250 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -856.724437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.724437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.524437 (E_RNA) where: Base-Base interactions energy: -495.436 where: short stacking energy: -190.721 Base-Backbone interact. energy: 1.011 local terms energy: -202.099146 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -864.666943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.666943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.266943 (E_RNA) where: Base-Base interactions energy: -473.329 where: short stacking energy: -188.816 Base-Backbone interact. energy: -1.078 local terms energy: -222.859961 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1173.407682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.407682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.007682 (E_RNA) where: Base-Base interactions energy: -698.511 where: short stacking energy: -290.129 Base-Backbone interact. energy: -0.902 local terms energy: -306.594824 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -88.604 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1140.472155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.472155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.272155 (E_RNA) where: Base-Base interactions energy: -670.758 where: short stacking energy: -285.896 Base-Backbone interact. energy: -0.917 local terms energy: -299.596947 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -85.505 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1129.989018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.989018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.789018 (E_RNA) where: Base-Base interactions energy: -661.002 where: short stacking energy: -278.162 Base-Backbone interact. energy: -0.861 local terms energy: -298.926318 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -80.725 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1053.922289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.922289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.122289 (E_RNA) where: Base-Base interactions energy: -609.224 where: short stacking energy: -251.453 Base-Backbone interact. energy: -0.471 local terms energy: -271.427978 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -70.261 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -970.162918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.162918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.762918 (E_RNA) where: Base-Base interactions energy: -544.183 where: short stacking energy: -223.533 Base-Backbone interact. energy: -1.315 local terms energy: -257.264526 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1003.210950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.210950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.610950 (E_RNA) where: Base-Base interactions energy: -577.133 where: short stacking energy: -230.151 Base-Backbone interact. energy: 0.129 local terms energy: -260.606906 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -60.722 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -959.999438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.999438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.799438 (E_RNA) where: Base-Base interactions energy: -542.561 where: short stacking energy: -230.451 Base-Backbone interact. energy: -0.842 local terms energy: -247.396816 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -914.951261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.951261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.351261 (E_RNA) where: Base-Base interactions energy: -532.515 where: short stacking energy: -220.236 Base-Backbone interact. energy: 0.088 local terms energy: -216.924688 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -917.337507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.337507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.337507 (E_RNA) where: Base-Base interactions energy: -519.893 where: short stacking energy: -208.802 Base-Backbone interact. energy: -0.548 local terms energy: -225.895805 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -881.974075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.974075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.974075 (E_RNA) where: Base-Base interactions energy: -506.729 where: short stacking energy: -202.694 Base-Backbone interact. energy: 3.706 local terms energy: -216.950919 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1181.713905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.713905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.113905 (E_RNA) where: Base-Base interactions energy: -713.451 where: short stacking energy: -287.732 Base-Backbone interact. energy: -1.287 local terms energy: -301.375932 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -88.025 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1135.464366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.464366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.464366 (E_RNA) where: Base-Base interactions energy: -674.733 where: short stacking energy: -270.958 Base-Backbone interact. energy: -0.402 local terms energy: -289.328689 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -72.951 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1138.139213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.139213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.339213 (E_RNA) where: Base-Base interactions energy: -675.128 where: short stacking energy: -278.245 Base-Backbone interact. energy: -1.336 local terms energy: -288.874921 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -84.913 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1044.555846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.555846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.555846 (E_RNA) where: Base-Base interactions energy: -610.437 where: short stacking energy: -254.306 Base-Backbone interact. energy: -0.574 local terms energy: -262.545057 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -63.647 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -60.550 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -978.633557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.633557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.633557 (E_RNA) where: Base-Base interactions energy: -551.542 where: short stacking energy: -238.192 Base-Backbone interact. energy: -0.957 local terms energy: -255.134472 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -985.834004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.834004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.034004 (E_RNA) where: Base-Base interactions energy: -552.863 where: short stacking energy: -229.793 Base-Backbone interact. energy: 0.054 local terms energy: -260.225103 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -59.540 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -974.598902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.598902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.598902 (E_RNA) where: Base-Base interactions energy: -569.597 where: short stacking energy: -225.752 Base-Backbone interact. energy: -0.809 local terms energy: -242.192543 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -54.286 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -929.911914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.911914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.511914 (E_RNA) where: Base-Base interactions energy: -517.481 where: short stacking energy: -227.338 Base-Backbone interact. energy: -0.544 local terms energy: -244.487346 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -876.435875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.435875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.035875 (E_RNA) where: Base-Base interactions energy: -503.981 where: short stacking energy: -202.692 Base-Backbone interact. energy: -1.916 local terms energy: -212.139012 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -849.926078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.926078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.726078 (E_RNA) where: Base-Base interactions energy: -492.111 where: short stacking energy: -197.686 Base-Backbone interact. energy: -0.548 local terms energy: -197.066212 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1190.832929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.832929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.432929 (E_RNA) where: Base-Base interactions energy: -716.075 where: short stacking energy: -297.223 Base-Backbone interact. energy: -2.474 local terms energy: -304.883786 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -64.545 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -90.048 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1146.660417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.660417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.260417 (E_RNA) where: Base-Base interactions energy: -691.297 where: short stacking energy: -266.570 Base-Backbone interact. energy: -2.036 local terms energy: -285.926548 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -76.921 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1121.892934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.892934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.892934 (E_RNA) where: Base-Base interactions energy: -660.058 where: short stacking energy: -288.628 Base-Backbone interact. energy: -0.174 local terms energy: -290.660505 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -91.775 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1054.885506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.885506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.885506 (E_RNA) where: Base-Base interactions energy: -618.841 where: short stacking energy: -261.899 Base-Backbone interact. energy: -0.280 local terms energy: -264.764517 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -76.767 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1002.561421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.561421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.561421 (E_RNA) where: Base-Base interactions energy: -574.648 where: short stacking energy: -242.772 Base-Backbone interact. energy: -0.225 local terms energy: -256.688611 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -68.928 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -985.139833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.139833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.739833 (E_RNA) where: Base-Base interactions energy: -566.381 where: short stacking energy: -252.423 Base-Backbone interact. energy: -1.044 local terms energy: -250.315093 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -946.831643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.831643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.631643 (E_RNA) where: Base-Base interactions energy: -549.701 where: short stacking energy: -225.695 Base-Backbone interact. energy: -1.096 local terms energy: -235.834161 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -923.583838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.583838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.383838 (E_RNA) where: Base-Base interactions energy: -525.825 where: short stacking energy: -206.238 Base-Backbone interact. energy: 1.365 local terms energy: -229.923381 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -54.618 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -851.649507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.649507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.049507 (E_RNA) where: Base-Base interactions energy: -489.320 where: short stacking energy: -197.733 Base-Backbone interact. energy: -0.501 local terms energy: -196.227924 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -855.043313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.043313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.643313 (E_RNA) where: Base-Base interactions energy: -465.372 where: short stacking energy: -187.261 Base-Backbone interact. energy: 0.079 local terms energy: -222.350176 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1174.764307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.764307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.164307 (E_RNA) where: Base-Base interactions energy: -711.968 where: short stacking energy: -300.310 Base-Backbone interact. energy: -1.390 local terms energy: -295.806792 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -90.063 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1176.401918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.401918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.201918 (E_RNA) where: Base-Base interactions energy: -702.852 where: short stacking energy: -274.629 Base-Backbone interact. energy: 0.732 local terms energy: -305.081904 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -67.561 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -82.406 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1108.697256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.697256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.697256 (E_RNA) where: Base-Base interactions energy: -648.397 where: short stacking energy: -275.471 Base-Backbone interact. energy: -0.880 local terms energy: -288.420395 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -85.244 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1034.156200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.156200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.156200 (E_RNA) where: Base-Base interactions energy: -598.841 where: short stacking energy: -238.837 Base-Backbone interact. energy: 0.469 local terms energy: -264.783463 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -991.870303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.870303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.070303 (E_RNA) where: Base-Base interactions energy: -569.148 where: short stacking energy: -234.946 Base-Backbone interact. energy: 3.513 local terms energy: -262.435409 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -67.567 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -993.649042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.649042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.249042 (E_RNA) where: Base-Base interactions energy: -583.401 where: short stacking energy: -241.521 Base-Backbone interact. energy: -2.054 local terms energy: -240.794415 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -959.568529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.568529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.968529 (E_RNA) where: Base-Base interactions energy: -558.109 where: short stacking energy: -233.118 Base-Backbone interact. energy: 0.083 local terms energy: -244.943491 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -872.913297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.913297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.513297 (E_RNA) where: Base-Base interactions energy: -505.090 where: short stacking energy: -211.835 Base-Backbone interact. energy: 3.045 local terms energy: -203.468685 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -897.529394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.529394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.729394 (E_RNA) where: Base-Base interactions energy: -490.916 where: short stacking energy: -210.688 Base-Backbone interact. energy: -0.460 local terms energy: -242.353519 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -58.961 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -855.998170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.998170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.398170 (E_RNA) where: Base-Base interactions energy: -477.148 where: short stacking energy: -200.740 Base-Backbone interact. energy: -0.796 local terms energy: -212.454500 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1161.069832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.069832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.269832 (E_RNA) where: Base-Base interactions energy: -695.700 where: short stacking energy: -285.769 Base-Backbone interact. energy: -1.895 local terms energy: -299.674393 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1144.492134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.492134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.292134 (E_RNA) where: Base-Base interactions energy: -680.517 where: short stacking energy: -266.365 Base-Backbone interact. energy: -2.250 local terms energy: -292.524984 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -73.750 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1108.939185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.939185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.939185 (E_RNA) where: Base-Base interactions energy: -652.718 where: short stacking energy: -269.291 Base-Backbone interact. energy: -0.916 local terms energy: -284.304761 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -85.322 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1081.827893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.827893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.827893 (E_RNA) where: Base-Base interactions energy: -631.664 where: short stacking energy: -266.294 Base-Backbone interact. energy: -0.740 local terms energy: -278.423612 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -64.345 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -75.276 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -991.705293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.705293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.705293 (E_RNA) where: Base-Base interactions energy: -560.417 where: short stacking energy: -236.569 Base-Backbone interact. energy: 0.525 local terms energy: -260.812845 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1028.179327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.179327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.979327 (E_RNA) where: Base-Base interactions energy: -595.296 where: short stacking energy: -239.188 Base-Backbone interact. energy: 2.927 local terms energy: -266.609926 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -67.591 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -895.672993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.672993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.672993 (E_RNA) where: Base-Base interactions energy: -503.039 where: short stacking energy: -215.015 Base-Backbone interact. energy: -0.189 local terms energy: -230.445010 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -986.928392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.928392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.528392 (E_RNA) where: Base-Base interactions energy: -558.945 where: short stacking energy: -221.232 Base-Backbone interact. energy: -1.070 local terms energy: -259.513004 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -911.194205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.194205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.194205 (E_RNA) where: Base-Base interactions energy: -541.031 where: short stacking energy: -216.931 Base-Backbone interact. energy: -1.978 local terms energy: -197.185133 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -868.102911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.102911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.502911 (E_RNA) where: Base-Base interactions energy: -475.471 where: short stacking energy: -188.538 Base-Backbone interact. energy: -1.839 local terms energy: -225.193473 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1163.778466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.778466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.178466 (E_RNA) where: Base-Base interactions energy: -705.478 where: short stacking energy: -299.615 Base-Backbone interact. energy: -0.125 local terms energy: -292.576134 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -85.267 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1152.876367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.876367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.076367 (E_RNA) where: Base-Base interactions energy: -694.718 where: short stacking energy: -276.673 Base-Backbone interact. energy: -1.691 local terms energy: -283.666863 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -75.597 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1122.315114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.315114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.315114 (E_RNA) where: Base-Base interactions energy: -646.206 where: short stacking energy: -265.752 Base-Backbone interact. energy: -2.161 local terms energy: -302.948258 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -84.338 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1092.077793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.077793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.877793 (E_RNA) where: Base-Base interactions energy: -644.851 where: short stacking energy: -265.897 Base-Backbone interact. energy: -2.037 local terms energy: -275.989845 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -80.875 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1019.898913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.898913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.498913 (E_RNA) where: Base-Base interactions energy: -580.157 where: short stacking energy: -245.165 Base-Backbone interact. energy: -1.659 local terms energy: -270.683486 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -60.765 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -995.118558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.118558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.918558 (E_RNA) where: Base-Base interactions energy: -567.427 where: short stacking energy: -231.745 Base-Backbone interact. energy: 1.032 local terms energy: -259.523425 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -65.842 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -945.960761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.960761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.560761 (E_RNA) where: Base-Base interactions energy: -553.375 where: short stacking energy: -242.112 Base-Backbone interact. energy: -2.412 local terms energy: -231.773591 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -948.290194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.290194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.490194 (E_RNA) where: Base-Base interactions energy: -542.299 where: short stacking energy: -221.880 Base-Backbone interact. energy: -0.102 local terms energy: -233.089581 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -905.247589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.247589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.847589 (E_RNA) where: Base-Base interactions energy: -508.499 where: short stacking energy: -205.041 Base-Backbone interact. energy: -0.705 local terms energy: -228.643696 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -845.489892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.489892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.489892 (E_RNA) where: Base-Base interactions energy: -469.212 where: short stacking energy: -187.773 Base-Backbone interact. energy: -0.992 local terms energy: -213.286059 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1159.745649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.745649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.345649 (E_RNA) where: Base-Base interactions energy: -703.836 where: short stacking energy: -279.486 Base-Backbone interact. energy: -1.255 local terms energy: -287.254628 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1151.290525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.290525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.090525 (E_RNA) where: Base-Base interactions energy: -684.109 where: short stacking energy: -270.864 Base-Backbone interact. energy: -2.131 local terms energy: -295.850160 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -63.562 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -78.668 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1125.669147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.669147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.869147 (E_RNA) where: Base-Base interactions energy: -663.458 where: short stacking energy: -285.930 Base-Backbone interact. energy: -0.701 local terms energy: -288.710186 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -86.446 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1068.131350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.131350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.131350 (E_RNA) where: Base-Base interactions energy: -621.131 where: short stacking energy: -249.399 Base-Backbone interact. energy: -0.052 local terms energy: -275.948500 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1019.375547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.375547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.575547 (E_RNA) where: Base-Base interactions energy: -592.175 where: short stacking energy: -260.103 Base-Backbone interact. energy: -1.126 local terms energy: -253.274743 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1018.610305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.610305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.410305 (E_RNA) where: Base-Base interactions energy: -588.850 where: short stacking energy: -254.030 Base-Backbone interact. energy: 0.019 local terms energy: -260.579374 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -967.383503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.383503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.583503 (E_RNA) where: Base-Base interactions energy: -550.806 where: short stacking energy: -220.975 Base-Backbone interact. energy: -0.692 local terms energy: -243.085694 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -873.284815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.284815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.684815 (E_RNA) where: Base-Base interactions energy: -492.905 where: short stacking energy: -207.920 Base-Backbone interact. energy: -0.115 local terms energy: -214.664585 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -880.128129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.128129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.128129 (E_RNA) where: Base-Base interactions energy: -499.203 where: short stacking energy: -196.201 Base-Backbone interact. energy: -1.128 local terms energy: -217.796482 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -890.218351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.218351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.818351 (E_RNA) where: Base-Base interactions energy: -512.751 where: short stacking energy: -196.978 Base-Backbone interact. energy: 0.377 local terms energy: -210.444528 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1184.596153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.596153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.996153 (E_RNA) where: Base-Base interactions energy: -708.714 where: short stacking energy: -274.917 Base-Backbone interact. energy: -1.197 local terms energy: -309.085259 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -68.779 flat angles P-C4'-P energy: -46.031 tors. eta vs tors. theta energy: -87.470 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1152.566589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.566589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.566589 (E_RNA) where: Base-Base interactions energy: -688.108 where: short stacking energy: -279.636 Base-Backbone interact. energy: -2.390 local terms energy: -291.067703 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -82.991 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1114.334878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.334878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.534878 (E_RNA) where: Base-Base interactions energy: -654.358 where: short stacking energy: -281.917 Base-Backbone interact. energy: -2.029 local terms energy: -294.147206 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -89.049 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1090.685602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.685602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.685602 (E_RNA) where: Base-Base interactions energy: -646.123 where: short stacking energy: -256.695 Base-Backbone interact. energy: -1.418 local terms energy: -272.144675 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -74.390 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1017.676677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.676677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.076677 (E_RNA) where: Base-Base interactions energy: -591.573 where: short stacking energy: -260.593 Base-Backbone interact. energy: -0.286 local terms energy: -260.217861 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -998.148305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.148305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.948305 (E_RNA) where: Base-Base interactions energy: -577.389 where: short stacking energy: -236.117 Base-Backbone interact. energy: -2.073 local terms energy: -249.485758 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -45.515 tors. eta vs tors. theta energy: -67.690 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -957.727538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.727538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.327538 (E_RNA) where: Base-Base interactions energy: -539.140 where: short stacking energy: -210.832 Base-Backbone interact. energy: -0.522 local terms energy: -250.664853 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -894.471369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.471369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.071369 (E_RNA) where: Base-Base interactions energy: -501.037 where: short stacking energy: -198.844 Base-Backbone interact. energy: 0.596 local terms energy: -226.630237 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -861.286888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.286888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.286888 (E_RNA) where: Base-Base interactions energy: -484.784 where: short stacking energy: -196.385 Base-Backbone interact. energy: 0.567 local terms energy: -215.069629 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -894.433058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.433058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.233058 (E_RNA) where: Base-Base interactions energy: -512.061 where: short stacking energy: -198.632 Base-Backbone interact. energy: -0.899 local terms energy: -212.273241 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1179.683313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.683313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.683313 (E_RNA) where: Base-Base interactions energy: -714.186 where: short stacking energy: -292.661 Base-Backbone interact. energy: 0.043 local terms energy: -294.540516 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -88.644 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1160.126842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.126842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.726842 (E_RNA) where: Base-Base interactions energy: -703.799 where: short stacking energy: -283.104 Base-Backbone interact. energy: -1.481 local terms energy: -287.446197 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1126.287215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.287215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.687215 (E_RNA) where: Base-Base interactions energy: -652.245 where: short stacking energy: -283.160 Base-Backbone interact. energy: -2.254 local terms energy: -306.188108 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -89.142 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1093.602867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.602867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.802867 (E_RNA) where: Base-Base interactions energy: -653.553 where: short stacking energy: -271.136 Base-Backbone interact. energy: -1.431 local terms energy: -265.818927 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -75.841 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1035.348555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.348555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.948555 (E_RNA) where: Base-Base interactions energy: -612.069 where: short stacking energy: -252.580 Base-Backbone interact. energy: -1.755 local terms energy: -254.124469 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -64.967 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1008.600072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.600072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.000072 (E_RNA) where: Base-Base interactions energy: -583.815 where: short stacking energy: -266.936 Base-Backbone interact. energy: -0.769 local terms energy: -258.415923 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -74.010 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -967.230597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.230597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.230597 (E_RNA) where: Base-Base interactions energy: -566.202 where: short stacking energy: -229.656 Base-Backbone interact. energy: 0.490 local terms energy: -239.518428 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -909.812420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.812420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.812420 (E_RNA) where: Base-Base interactions energy: -523.924 where: short stacking energy: -211.501 Base-Backbone interact. energy: -1.164 local terms energy: -213.724365 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: -171.000 (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: 364 Temperature: 1.300000 Total energy: -900.326484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.326484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.126484 (E_RNA) where: Base-Base interactions energy: -524.809 where: short stacking energy: -209.119 Base-Backbone interact. energy: -2.282 local terms energy: -204.035234 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -65.471 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -884.589420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.589420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.389420 (E_RNA) where: Base-Base interactions energy: -474.889 where: short stacking energy: -195.860 Base-Backbone interact. energy: -0.862 local terms energy: -239.638262 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1178.476073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.476073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.476073 (E_RNA) where: Base-Base interactions energy: -699.792 where: short stacking energy: -288.434 Base-Backbone interact. energy: -2.520 local terms energy: -305.164774 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -62.131 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -87.398 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1154.558617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.558617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.558617 (E_RNA) where: Base-Base interactions energy: -691.130 where: short stacking energy: -274.621 Base-Backbone interact. energy: -2.436 local terms energy: -298.992249 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -63.785 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -85.055 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1095.139448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.139448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.339448 (E_RNA) where: Base-Base interactions energy: -641.064 where: short stacking energy: -263.882 Base-Backbone interact. energy: -1.627 local terms energy: -279.648441 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -86.015 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1080.906738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.906738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.706738 (E_RNA) where: Base-Base interactions energy: -646.684 where: short stacking energy: -264.271 Base-Backbone interact. energy: 1.476 local terms energy: -266.498251 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -78.567 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1013.462983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.462983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.262983 (E_RNA) where: Base-Base interactions energy: -592.274 where: short stacking energy: -240.477 Base-Backbone interact. energy: -1.703 local terms energy: -250.286608 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -65.508 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1008.248914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.248914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.248914 (E_RNA) where: Base-Base interactions energy: -569.304 where: short stacking energy: -244.181 Base-Backbone interact. energy: -0.813 local terms energy: -267.132452 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -69.751 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -940.212534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.212534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.812534 (E_RNA) where: Base-Base interactions energy: -539.490 where: short stacking energy: -224.830 Base-Backbone interact. energy: 1.037 local terms energy: -234.359953 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -923.815476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.815476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.615476 (E_RNA) where: Base-Base interactions energy: -535.123 where: short stacking energy: -217.177 Base-Backbone interact. energy: -1.347 local terms energy: -218.145486 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -55.945 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -894.496434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.496434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.496434 (E_RNA) where: Base-Base interactions energy: -515.185 where: short stacking energy: -201.189 Base-Backbone interact. energy: -1.503 local terms energy: -206.808486 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -884.852494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.852494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.652494 (E_RNA) where: Base-Base interactions energy: -512.247 where: short stacking energy: -185.687 Base-Backbone interact. energy: -2.873 local terms energy: -200.532594 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1192.123436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.123436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.923436 (E_RNA) where: Base-Base interactions energy: -704.231 where: short stacking energy: -308.369 Base-Backbone interact. energy: -0.221 local terms energy: -318.471692 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -90.723 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1156.562879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.562879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.962879 (E_RNA) where: Base-Base interactions energy: -699.028 where: short stacking energy: -287.936 Base-Backbone interact. energy: -1.474 local terms energy: -290.461244 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1116.586202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.586202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.786202 (E_RNA) where: Base-Base interactions energy: -645.108 where: short stacking energy: -261.897 Base-Backbone interact. energy: -3.299 local terms energy: -295.378410 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -79.945 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1046.712621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.712621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.712621 (E_RNA) where: Base-Base interactions energy: -617.774 where: short stacking energy: -261.216 Base-Backbone interact. energy: -0.357 local terms energy: -257.581095 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -75.265 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1016.123481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.123481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.123481 (E_RNA) where: Base-Base interactions energy: -581.091 where: short stacking energy: -247.012 Base-Backbone interact. energy: -2.351 local terms energy: -261.680812 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -985.527609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.527609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.527609 (E_RNA) where: Base-Base interactions energy: -551.604 where: short stacking energy: -237.441 Base-Backbone interact. energy: 2.404 local terms energy: -265.326969 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -59.497 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -935.472380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.472380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.872380 (E_RNA) where: Base-Base interactions energy: -528.218 where: short stacking energy: -212.656 Base-Backbone interact. energy: -1.197 local terms energy: -240.456860 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -927.184965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.184965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.984965 (E_RNA) where: Base-Base interactions energy: -527.697 where: short stacking energy: -213.086 Base-Backbone interact. energy: 1.371 local terms energy: -231.659580 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -883.335588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.335588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.935588 (E_RNA) where: Base-Base interactions energy: -502.651 where: short stacking energy: -203.022 Base-Backbone interact. energy: -0.108 local terms energy: -213.176227 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -877.449696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.449696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.049696 (E_RNA) where: Base-Base interactions energy: -515.889 where: short stacking energy: -204.365 Base-Backbone interact. energy: 4.245 local terms energy: -198.404968 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1187.188234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.188234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.988234 (E_RNA) where: Base-Base interactions energy: -719.910 where: short stacking energy: -292.255 Base-Backbone interact. energy: -0.348 local terms energy: -297.730958 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -87.558 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1162.228944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.228944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.828944 (E_RNA) where: Base-Base interactions energy: -694.995 where: short stacking energy: -296.132 Base-Backbone interact. energy: -1.515 local terms energy: -298.318495 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -88.678 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1113.303247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.303247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.303247 (E_RNA) where: Base-Base interactions energy: -634.042 where: short stacking energy: -265.499 Base-Backbone interact. energy: -2.202 local terms energy: -306.058887 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -66.755 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -76.778 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1103.018646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.018646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.618646 (E_RNA) where: Base-Base interactions energy: -653.931 where: short stacking energy: -276.681 Base-Backbone interact. energy: -2.307 local terms energy: -279.380507 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -72.479 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1016.694430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.694430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.894430 (E_RNA) where: Base-Base interactions energy: -587.171 where: short stacking energy: -239.204 Base-Backbone interact. energy: -0.997 local terms energy: -255.726739 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -964.269620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.269620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.269620 (E_RNA) where: Base-Base interactions energy: -557.148 where: short stacking energy: -224.713 Base-Backbone interact. energy: -2.546 local terms energy: -233.574871 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -976.230174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.230174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.830174 (E_RNA) where: Base-Base interactions energy: -562.556 where: short stacking energy: -245.667 Base-Backbone interact. energy: -1.699 local terms energy: -244.575649 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -62.661 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -901.159679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.159679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.359679 (E_RNA) where: Base-Base interactions energy: -505.826 where: short stacking energy: -210.528 Base-Backbone interact. energy: -0.856 local terms energy: -230.677701 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -901.108852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.108852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.108852 (E_RNA) where: Base-Base interactions energy: -505.782 where: short stacking energy: -213.373 Base-Backbone interact. energy: -1.095 local terms energy: -223.231929 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -888.135008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.135008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.535008 (E_RNA) where: Base-Base interactions energy: -483.755 where: short stacking energy: -193.886 Base-Backbone interact. energy: -2.781 local terms energy: -235.998558 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1157.895606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.895606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.095606 (E_RNA) where: Base-Base interactions energy: -690.989 where: short stacking energy: -285.050 Base-Backbone interact. energy: -1.549 local terms energy: -292.557584 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -82.537 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1168.077219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.077219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.277219 (E_RNA) where: Base-Base interactions energy: -706.030 where: short stacking energy: -300.194 Base-Backbone interact. energy: 0.587 local terms energy: -298.834693 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -65.943 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -91.783 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1119.159797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.159797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.159797 (E_RNA) where: Base-Base interactions energy: -652.342 where: short stacking energy: -264.810 Base-Backbone interact. energy: -2.487 local terms energy: -293.330314 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -87.942 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1077.191667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.191667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.991667 (E_RNA) where: Base-Base interactions energy: -649.414 where: short stacking energy: -258.797 Base-Backbone interact. energy: -1.346 local terms energy: -257.231032 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -69.197 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1005.058368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.058368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.858368 (E_RNA) where: Base-Base interactions energy: -573.283 where: short stacking energy: -246.207 Base-Backbone interact. energy: -1.307 local terms energy: -261.268008 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -982.785835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.785835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.985835 (E_RNA) where: Base-Base interactions energy: -550.630 where: short stacking energy: -234.737 Base-Backbone interact. energy: -5.016 local terms energy: -254.340228 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -71.137 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -971.401364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.401364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.401364 (E_RNA) where: Base-Base interactions energy: -564.778 where: short stacking energy: -243.766 Base-Backbone interact. energy: -1.457 local terms energy: -243.166626 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -70.227 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -934.684389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.684389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.884389 (E_RNA) where: Base-Base interactions energy: -519.393 where: short stacking energy: -199.293 Base-Backbone interact. energy: -1.294 local terms energy: -241.197566 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -922.706967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.706967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.906967 (E_RNA) where: Base-Base interactions energy: -525.733 where: short stacking energy: -208.431 Base-Backbone interact. energy: -1.790 local terms energy: -231.384557 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -876.085659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.085659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.485659 (E_RNA) where: Base-Base interactions energy: -496.696 where: short stacking energy: -209.520 Base-Backbone interact. energy: -0.044 local terms energy: -213.745543 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1161.628104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.628104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.828104 (E_RNA) where: Base-Base interactions energy: -696.775 where: short stacking energy: -282.950 Base-Backbone interact. energy: -1.107 local terms energy: -290.945712 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -63.497 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1128.507450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.507450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.507450 (E_RNA) where: Base-Base interactions energy: -664.003 where: short stacking energy: -276.889 Base-Backbone interact. energy: -1.539 local terms energy: -291.965661 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -87.722 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1146.157094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.157094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.357094 (E_RNA) where: Base-Base interactions energy: -694.535 where: short stacking energy: -288.937 Base-Backbone interact. energy: -1.092 local terms energy: -286.730004 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -87.751 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1093.295615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.295615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.495615 (E_RNA) where: Base-Base interactions energy: -646.633 where: short stacking energy: -272.596 Base-Backbone interact. energy: -0.578 local terms energy: -273.284912 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -80.851 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1003.606257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.606257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.206257 (E_RNA) where: Base-Base interactions energy: -575.047 where: short stacking energy: -240.244 Base-Backbone interact. energy: -1.590 local terms energy: -259.569357 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -958.051032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.051032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.851032 (E_RNA) where: Base-Base interactions energy: -548.441 where: short stacking energy: -230.281 Base-Backbone interact. energy: -0.714 local terms energy: -239.695758 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -972.646912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.646912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.846912 (E_RNA) where: Base-Base interactions energy: -565.323 where: short stacking energy: -237.765 Base-Backbone interact. energy: -0.090 local terms energy: -243.433037 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -58.236 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -944.644043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.644043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.644043 (E_RNA) where: Base-Base interactions energy: -556.727 where: short stacking energy: -240.310 Base-Backbone interact. energy: 2.069 local terms energy: -227.986759 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -65.906 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -910.915033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.915033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.515033 (E_RNA) where: Base-Base interactions energy: -521.397 where: short stacking energy: -212.096 Base-Backbone interact. energy: -0.778 local terms energy: -221.339396 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -880.909958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.909958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.109958 (E_RNA) where: Base-Base interactions energy: -493.659 where: short stacking energy: -212.031 Base-Backbone interact. energy: -1.717 local terms energy: -221.733809 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1176.913413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.913413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.913413 (E_RNA) where: Base-Base interactions energy: -708.279 where: short stacking energy: -281.090 Base-Backbone interact. energy: -1.062 local terms energy: -296.572057 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -83.015 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1145.606819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.606819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.606819 (E_RNA) where: Base-Base interactions energy: -689.295 where: short stacking energy: -280.638 Base-Backbone interact. energy: -0.358 local terms energy: -284.953686 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -79.561 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1147.863501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.863501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.263501 (E_RNA) where: Base-Base interactions energy: -694.893 where: short stacking energy: -291.821 Base-Backbone interact. energy: -1.871 local terms energy: -285.499508 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -87.714 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1086.440905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.440905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.640905 (E_RNA) where: Base-Base interactions energy: -650.738 where: short stacking energy: -263.314 Base-Backbone interact. energy: -0.499 local terms energy: -262.403340 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -71.459 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1009.440380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.440380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.240380 (E_RNA) where: Base-Base interactions energy: -575.336 where: short stacking energy: -234.046 Base-Backbone interact. energy: -0.678 local terms energy: -264.226547 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -983.547710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.547710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.147710 (E_RNA) where: Base-Base interactions energy: -558.489 where: short stacking energy: -236.846 Base-Backbone interact. energy: -1.377 local terms energy: -256.282238 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -70.066 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -953.685729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.685729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.085729 (E_RNA) where: Base-Base interactions energy: -550.418 where: short stacking energy: -238.286 Base-Backbone interact. energy: -0.331 local terms energy: -237.336795 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -936.988667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.988667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.988667 (E_RNA) where: Base-Base interactions energy: -535.695 where: short stacking energy: -224.294 Base-Backbone interact. energy: 0.861 local terms energy: -240.154378 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -900.583036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.583036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.383036 (E_RNA) where: Base-Base interactions energy: -517.041 where: short stacking energy: -207.236 Base-Backbone interact. energy: -2.130 local terms energy: -221.212114 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -890.354285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.354285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.154285 (E_RNA) where: Base-Base interactions energy: -504.164 where: short stacking energy: -199.848 Base-Backbone interact. energy: -0.666 local terms energy: -216.324534 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1186.044120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.044120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.244120 (E_RNA) where: Base-Base interactions energy: -708.966 where: short stacking energy: -295.372 Base-Backbone interact. energy: -1.744 local terms energy: -302.534374 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -83.734 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1136.891030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.891030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.491030 (E_RNA) where: Base-Base interactions energy: -691.556 where: short stacking energy: -285.739 Base-Backbone interact. energy: 0.369 local terms energy: -278.304448 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -88.181 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1106.626854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.626854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.826854 (E_RNA) where: Base-Base interactions energy: -655.736 where: short stacking energy: -266.006 Base-Backbone interact. energy: -1.053 local terms energy: -277.037939 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -82.422 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1064.203111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.203111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.403111 (E_RNA) where: Base-Base interactions energy: -648.086 where: short stacking energy: -259.291 Base-Backbone interact. energy: -1.209 local terms energy: -242.108643 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -73.082 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1033.124519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.124519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.324519 (E_RNA) where: Base-Base interactions energy: -589.226 where: short stacking energy: -263.725 Base-Backbone interact. energy: -0.295 local terms energy: -270.803446 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -83.047 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1003.575284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.575284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.575284 (E_RNA) where: Base-Base interactions energy: -572.838 where: short stacking energy: -240.685 Base-Backbone interact. energy: 1.890 local terms energy: -261.627794 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -977.676300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.676300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.876300 (E_RNA) where: Base-Base interactions energy: -563.231 where: short stacking energy: -241.535 Base-Backbone interact. energy: -1.564 local terms energy: -249.081209 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -915.547792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.547792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.547792 (E_RNA) where: Base-Base interactions energy: -527.939 where: short stacking energy: -213.369 Base-Backbone interact. energy: 2.858 local terms energy: -219.467137 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -893.847458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.847458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.247458 (E_RNA) where: Base-Base interactions energy: -513.138 where: short stacking energy: -196.937 Base-Backbone interact. energy: 1.184 local terms energy: -216.293458 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -873.046212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.046212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.646212 (E_RNA) where: Base-Base interactions energy: -495.524 where: short stacking energy: -204.788 Base-Backbone interact. energy: -0.926 local terms energy: -209.196308 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1167.491209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.491209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.691209 (E_RNA) where: Base-Base interactions energy: -690.687 where: short stacking energy: -283.157 Base-Backbone interact. energy: -4.624 local terms energy: -299.380686 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -62.710 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -80.278 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1154.325727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.325727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.925727 (E_RNA) where: Base-Base interactions energy: -694.328 where: short stacking energy: -286.041 Base-Backbone interact. energy: -0.680 local terms energy: -291.917953 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -81.527 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1130.213217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.213217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.413217 (E_RNA) where: Base-Base interactions energy: -658.000 where: short stacking energy: -293.233 Base-Backbone interact. energy: -1.348 local terms energy: -298.064603 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -93.292 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1050.086580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.086580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.086580 (E_RNA) where: Base-Base interactions energy: -617.927 where: short stacking energy: -239.359 Base-Backbone interact. energy: 0.258 local terms energy: -261.417516 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1022.272138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.272138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.072138 (E_RNA) where: Base-Base interactions energy: -587.561 where: short stacking energy: -241.644 Base-Backbone interact. energy: 0.300 local terms energy: -265.810376 where: bonds (distance) C4'-P energy: -61.177 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -999.864322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.864322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.864322 (E_RNA) where: Base-Base interactions energy: -567.750 where: short stacking energy: -231.156 Base-Backbone interact. energy: 0.746 local terms energy: -261.860573 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -66.858 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -933.652369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.652369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.052369 (E_RNA) where: Base-Base interactions energy: -504.466 where: short stacking energy: -230.466 Base-Backbone interact. energy: -0.620 local terms energy: -262.965758 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -974.090546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.090546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.290546 (E_RNA) where: Base-Base interactions energy: -540.275 where: short stacking energy: -225.285 Base-Backbone interact. energy: -0.852 local terms energy: -269.163527 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -73.645 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -903.893738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.893738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.693738 (E_RNA) where: Base-Base interactions energy: -503.387 where: short stacking energy: -207.038 Base-Backbone interact. energy: -1.163 local terms energy: -230.143105 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -892.523646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.523646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.123646 (E_RNA) where: Base-Base interactions energy: -492.157 where: short stacking energy: -194.984 Base-Backbone interact. energy: -0.366 local terms energy: -232.600375 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1171.786862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.786862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.786862 (E_RNA) where: Base-Base interactions energy: -704.128 where: short stacking energy: -282.663 Base-Backbone interact. energy: -2.472 local terms energy: -294.186880 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -84.723 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1129.266480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.266480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.466480 (E_RNA) where: Base-Base interactions energy: -667.388 where: short stacking energy: -287.808 Base-Backbone interact. energy: -2.331 local terms energy: -286.747861 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -79.756 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1137.504212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.504212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.904212 (E_RNA) where: Base-Base interactions energy: -684.006 where: short stacking energy: -275.026 Base-Backbone interact. energy: -1.532 local terms energy: -286.365522 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -85.882 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1029.831654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.831654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.631654 (E_RNA) where: Base-Base interactions energy: -593.352 where: short stacking energy: -248.559 Base-Backbone interact. energy: -2.450 local terms energy: -264.829924 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1031.898519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.898519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.898519 (E_RNA) where: Base-Base interactions energy: -587.654 where: short stacking energy: -246.952 Base-Backbone interact. energy: 0.222 local terms energy: -273.465589 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -66.028 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -986.998927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.998927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.198927 (E_RNA) where: Base-Base interactions energy: -552.074 where: short stacking energy: -234.614 Base-Backbone interact. energy: -0.756 local terms energy: -261.368739 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -59.116 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -69.994 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -919.216525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.216525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.416525 (E_RNA) where: Base-Base interactions energy: -546.078 where: short stacking energy: -229.828 Base-Backbone interact. energy: -1.012 local terms energy: -208.326755 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -55.310 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -949.067158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.067158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.867158 (E_RNA) where: Base-Base interactions energy: -549.725 where: short stacking energy: -216.263 Base-Backbone interact. energy: 0.142 local terms energy: -230.284230 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -56.394 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -902.739116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.739116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.539116 (E_RNA) where: Base-Base interactions energy: -525.109 where: short stacking energy: -211.254 Base-Backbone interact. energy: 1.570 local terms energy: -209.999769 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -884.687995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.687995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.487995 (E_RNA) where: Base-Base interactions energy: -497.270 where: short stacking energy: -197.266 Base-Backbone interact. energy: -1.009 local terms energy: -217.208420 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1160.343146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.343146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.543146 (E_RNA) where: Base-Base interactions energy: -684.948 where: short stacking energy: -280.128 Base-Backbone interact. energy: -1.275 local terms energy: -301.320616 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -80.793 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1158.398297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.398297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.598297 (E_RNA) where: Base-Base interactions energy: -694.446 where: short stacking energy: -293.286 Base-Backbone interact. energy: -1.095 local terms energy: -290.057436 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -87.922 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1150.218461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.218461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.018461 (E_RNA) where: Base-Base interactions energy: -685.376 where: short stacking energy: -281.938 Base-Backbone interact. energy: -1.979 local terms energy: -293.663521 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -56.484 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -91.791 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1044.184039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.184039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.184039 (E_RNA) where: Base-Base interactions energy: -604.735 where: short stacking energy: -250.398 Base-Backbone interact. energy: 1.706 local terms energy: -270.155662 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -68.968 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1003.594508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.594508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.594508 (E_RNA) where: Base-Base interactions energy: -571.997 where: short stacking energy: -221.022 Base-Backbone interact. energy: -1.001 local terms energy: -259.596571 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -997.708473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.708473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.708473 (E_RNA) where: Base-Base interactions energy: -572.817 where: short stacking energy: -230.599 Base-Backbone interact. energy: 0.446 local terms energy: -254.337469 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -957.640903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.640903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.040903 (E_RNA) where: Base-Base interactions energy: -550.374 where: short stacking energy: -222.943 Base-Backbone interact. energy: -1.114 local terms energy: -240.552817 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -909.250346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.250346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.450346 (E_RNA) where: Base-Base interactions energy: -516.287 where: short stacking energy: -219.881 Base-Backbone interact. energy: -1.070 local terms energy: -228.093908 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -896.774466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.774466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.574466 (E_RNA) where: Base-Base interactions energy: -511.501 where: short stacking energy: -205.879 Base-Backbone interact. energy: -1.196 local terms energy: -214.877898 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -883.190979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.190979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.590979 (E_RNA) where: Base-Base interactions energy: -499.350 where: short stacking energy: -191.559 Base-Backbone interact. energy: -0.382 local terms energy: -217.858637 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1181.373443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.373443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.373443 (E_RNA) where: Base-Base interactions energy: -702.505 where: short stacking energy: -302.940 Base-Backbone interact. energy: -3.483 local terms energy: -304.385398 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -87.860 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1162.031166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.031166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.231166 (E_RNA) where: Base-Base interactions energy: -693.889 where: short stacking energy: -280.917 Base-Backbone interact. energy: -1.730 local terms energy: -293.611970 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -85.993 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1128.997350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.997350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.397350 (E_RNA) where: Base-Base interactions energy: -665.565 where: short stacking energy: -286.316 Base-Backbone interact. energy: -0.013 local terms energy: -297.819642 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -83.807 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1050.948620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.948620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.748620 (E_RNA) where: Base-Base interactions energy: -628.038 where: short stacking energy: -251.011 Base-Backbone interact. energy: -0.777 local terms energy: -252.933680 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1005.056199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.056199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.256199 (E_RNA) where: Base-Base interactions energy: -566.964 where: short stacking energy: -232.402 Base-Backbone interact. energy: -1.679 local terms energy: -263.613020 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -994.532270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.532270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.932270 (E_RNA) where: Base-Base interactions energy: -569.042 where: short stacking energy: -245.777 Base-Backbone interact. energy: -1.361 local terms energy: -258.529316 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -70.632 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -944.775852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.775852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.775852 (E_RNA) where: Base-Base interactions energy: -533.159 where: short stacking energy: -211.222 Base-Backbone interact. energy: 0.194 local terms energy: -240.810723 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -938.025856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.025856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.825856 (E_RNA) where: Base-Base interactions energy: -538.521 where: short stacking energy: -222.527 Base-Backbone interact. energy: -2.118 local terms energy: -228.186313 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -866.070205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.070205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.470205 (E_RNA) where: Base-Base interactions energy: -471.309 where: short stacking energy: -192.971 Base-Backbone interact. energy: -4.062 local terms energy: -234.099859 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -878.581784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.581784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.781784 (E_RNA) where: Base-Base interactions energy: -501.674 where: short stacking energy: -198.579 Base-Backbone interact. energy: 2.784 local terms energy: -215.892108 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1191.993641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.993641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.193641 (E_RNA) where: Base-Base interactions energy: -709.338 where: short stacking energy: -289.894 Base-Backbone interact. energy: -1.948 local terms energy: -307.907942 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -84.500 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1165.100539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.100539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.100539 (E_RNA) where: Base-Base interactions energy: -700.509 where: short stacking energy: -283.378 Base-Backbone interact. energy: 0.650 local terms energy: -294.241126 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -89.053 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1129.933443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.933443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.333443 (E_RNA) where: Base-Base interactions energy: -693.082 where: short stacking energy: -277.794 Base-Backbone interact. energy: 1.126 local terms energy: -272.377144 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1058.663482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.663482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.663482 (E_RNA) where: Base-Base interactions energy: -605.642 where: short stacking energy: -260.177 Base-Backbone interact. energy: -0.873 local terms energy: -281.148920 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -77.394 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1021.217755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.217755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.817755 (E_RNA) where: Base-Base interactions energy: -589.320 where: short stacking energy: -249.253 Base-Backbone interact. energy: -1.459 local terms energy: -263.038409 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -957.174824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.174824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.374824 (E_RNA) where: Base-Base interactions energy: -536.872 where: short stacking energy: -212.607 Base-Backbone interact. energy: -1.007 local terms energy: -246.496522 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -955.901825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.901825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.301825 (E_RNA) where: Base-Base interactions energy: -559.070 where: short stacking energy: -232.074 Base-Backbone interact. energy: -0.452 local terms energy: -230.779204 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -63.179 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -943.385067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.385067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.585067 (E_RNA) where: Base-Base interactions energy: -535.808 where: short stacking energy: -225.042 Base-Backbone interact. energy: -1.296 local terms energy: -233.480577 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -876.986524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.986524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.986524 (E_RNA) where: Base-Base interactions energy: -485.559 where: short stacking energy: -182.763 Base-Backbone interact. energy: 0.360 local terms energy: -220.787907 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -888.375268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.375268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.375268 (E_RNA) where: Base-Base interactions energy: -493.813 where: short stacking energy: -189.892 Base-Backbone interact. energy: -2.965 local terms energy: -229.597273 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1156.806479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.806479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.006479 (E_RNA) where: Base-Base interactions energy: -678.503 where: short stacking energy: -291.364 Base-Backbone interact. energy: -1.495 local terms energy: -304.008566 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -80.009 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1165.542840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.542840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.742840 (E_RNA) where: Base-Base interactions energy: -694.477 where: short stacking energy: -290.779 Base-Backbone interact. energy: -1.248 local terms energy: -297.018337 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -89.817 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1126.162972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.162972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.762972 (E_RNA) where: Base-Base interactions energy: -675.007 where: short stacking energy: -280.779 Base-Backbone interact. energy: 0.230 local terms energy: -283.985900 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -85.104 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1045.687843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.687843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.487843 (E_RNA) where: Base-Base interactions energy: -596.989 where: short stacking energy: -250.960 Base-Backbone interact. energy: -0.302 local terms energy: -279.196437 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -75.980 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1002.116845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.116845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.916845 (E_RNA) where: Base-Base interactions energy: -571.257 where: short stacking energy: -234.876 Base-Backbone interact. energy: 0.243 local terms energy: -261.902810 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -998.813246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.813246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.013246 (E_RNA) where: Base-Base interactions energy: -570.916 where: short stacking energy: -234.923 Base-Backbone interact. energy: 1.160 local terms energy: -256.257493 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -70.613 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -965.260649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.260649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.060649 (E_RNA) where: Base-Base interactions energy: -559.892 where: short stacking energy: -231.929 Base-Backbone interact. energy: 1.594 local terms energy: -237.763160 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -934.791888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.791888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.191888 (E_RNA) where: Base-Base interactions energy: -535.267 where: short stacking energy: -210.361 Base-Backbone interact. energy: -1.297 local terms energy: -232.627497 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -893.364277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.364277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.564277 (E_RNA) where: Base-Base interactions energy: -511.063 where: short stacking energy: -213.035 Base-Backbone interact. energy: 0.228 local terms energy: -209.729194 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -63.306 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -849.325837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.325837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.725837 (E_RNA) where: Base-Base interactions energy: -477.196 where: short stacking energy: -191.728 Base-Backbone interact. energy: -0.750 local terms energy: -205.780046 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1170.790994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.790994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.190994 (E_RNA) where: Base-Base interactions energy: -684.397 where: short stacking energy: -302.193 Base-Backbone interact. energy: -0.396 local terms energy: -320.397687 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -95.894 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1145.900620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.900620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.100620 (E_RNA) where: Base-Base interactions energy: -675.224 where: short stacking energy: -285.069 Base-Backbone interact. energy: -2.388 local terms energy: -295.488846 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -84.007 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1127.251022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.251022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.651022 (E_RNA) where: Base-Base interactions energy: -685.714 where: short stacking energy: -279.096 Base-Backbone interact. energy: -2.039 local terms energy: -273.897324 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -80.719 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1030.896746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.896746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.896746 (E_RNA) where: Base-Base interactions energy: -592.448 where: short stacking energy: -256.263 Base-Backbone interact. energy: -0.571 local terms energy: -266.877879 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -77.963 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1035.055714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.055714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.255714 (E_RNA) where: Base-Base interactions energy: -597.539 where: short stacking energy: -247.409 Base-Backbone interact. energy: 0.170 local terms energy: -264.886569 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -70.089 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -986.418814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.418814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.018814 (E_RNA) where: Base-Base interactions energy: -573.462 where: short stacking energy: -240.602 Base-Backbone interact. energy: -0.566 local terms energy: -244.990987 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -968.059499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.059499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.259499 (E_RNA) where: Base-Base interactions energy: -544.638 where: short stacking energy: -225.963 Base-Backbone interact. energy: -1.600 local terms energy: -249.022111 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -896.498506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.498506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.498506 (E_RNA) where: Base-Base interactions energy: -503.493 where: short stacking energy: -198.591 Base-Backbone interact. energy: -1.267 local terms energy: -220.738768 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: -171.000 (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: 378 Temperature: 1.300000 Total energy: -910.881567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.881567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.281567 (E_RNA) where: Base-Base interactions energy: -504.843 where: short stacking energy: -204.095 Base-Backbone interact. energy: 0.437 local terms energy: -240.876179 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -869.453869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.453869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.053869 (E_RNA) where: Base-Base interactions energy: -498.275 where: short stacking energy: -198.696 Base-Backbone interact. energy: 0.767 local terms energy: -213.546626 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1172.080913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.080913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.280913 (E_RNA) where: Base-Base interactions energy: -680.526 where: short stacking energy: -287.945 Base-Backbone interact. energy: -1.496 local terms energy: -317.258854 where: bonds (distance) C4'-P energy: -62.210 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -88.291 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1139.587151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.587151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.387151 (E_RNA) where: Base-Base interactions energy: -667.132 where: short stacking energy: -278.091 Base-Backbone interact. energy: -2.320 local terms energy: -300.935840 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1133.439312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.439312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.839312 (E_RNA) where: Base-Base interactions energy: -683.780 where: short stacking energy: -268.043 Base-Backbone interact. energy: -1.917 local terms energy: -282.141970 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -77.008 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1027.127795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.127795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.927795 (E_RNA) where: Base-Base interactions energy: -604.836 where: short stacking energy: -248.578 Base-Backbone interact. energy: 1.164 local terms energy: -254.256609 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -71.001 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -994.374002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.374002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.174002 (E_RNA) where: Base-Base interactions energy: -572.690 where: short stacking energy: -241.137 Base-Backbone interact. energy: 1.014 local terms energy: -253.497451 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -971.544855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.544855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.944855 (E_RNA) where: Base-Base interactions energy: -539.374 where: short stacking energy: -233.956 Base-Backbone interact. energy: -0.700 local terms energy: -265.870855 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -69.821 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -945.608593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.608593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.608593 (E_RNA) where: Base-Base interactions energy: -545.475 where: short stacking energy: -230.378 Base-Backbone interact. energy: 5.266 local terms energy: -234.400310 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -903.735394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.735394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.935394 (E_RNA) where: Base-Base interactions energy: -522.606 where: short stacking energy: -205.913 Base-Backbone interact. energy: -0.975 local terms energy: -216.354164 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -855.520145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.520145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.520145 (E_RNA) where: Base-Base interactions energy: -505.467 where: short stacking energy: -200.733 Base-Backbone interact. energy: -1.207 local terms energy: -195.846444 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -871.568506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.568506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.368506 (E_RNA) where: Base-Base interactions energy: -508.766 where: short stacking energy: -197.574 Base-Backbone interact. energy: -1.141 local terms energy: -201.461619 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1171.720281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.720281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.720281 (E_RNA) where: Base-Base interactions energy: -689.078 where: short stacking energy: -286.402 Base-Backbone interact. energy: -0.506 local terms energy: -311.136684 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -66.417 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -89.125 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1149.791862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.791862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.991862 (E_RNA) where: Base-Base interactions energy: -669.529 where: short stacking energy: -279.174 Base-Backbone interact. energy: -2.769 local terms energy: -304.693591 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -61.236 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -88.500 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1130.771054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.771054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.971054 (E_RNA) where: Base-Base interactions energy: -689.369 where: short stacking energy: -289.438 Base-Backbone interact. energy: -1.725 local terms energy: -275.876808 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -76.802 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1020.315005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.315005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.515005 (E_RNA) where: Base-Base interactions energy: -573.147 where: short stacking energy: -251.238 Base-Backbone interact. energy: -1.733 local terms energy: -272.634425 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -65.581 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -974.481250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.481250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.681250 (E_RNA) where: Base-Base interactions energy: -563.044 where: short stacking energy: -247.308 Base-Backbone interact. energy: -1.367 local terms energy: -246.270604 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -967.513918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.513918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.713918 (E_RNA) where: Base-Base interactions energy: -545.212 where: short stacking energy: -222.397 Base-Backbone interact. energy: -1.113 local terms energy: -248.388806 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -967.715614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.715614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.715614 (E_RNA) where: Base-Base interactions energy: -569.570 where: short stacking energy: -232.318 Base-Backbone interact. energy: -1.579 local terms energy: -225.566767 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -915.324136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.324136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.324136 (E_RNA) where: Base-Base interactions energy: -524.491 where: short stacking energy: -217.476 Base-Backbone interact. energy: -0.762 local terms energy: -228.070640 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -873.165413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.165413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.765413 (E_RNA) where: Base-Base interactions energy: -491.353 where: short stacking energy: -185.009 Base-Backbone interact. energy: 0.032 local terms energy: -214.444460 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -828.360973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.360973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.360973 (E_RNA) where: Base-Base interactions energy: -486.249 where: short stacking energy: -189.937 Base-Backbone interact. energy: 2.085 local terms energy: -191.196803 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1192.744176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.744176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.944176 (E_RNA) where: Base-Base interactions energy: -699.370 where: short stacking energy: -298.175 Base-Backbone interact. energy: -1.105 local terms energy: -319.469028 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -51.378 tors. eta vs tors. theta energy: -86.381 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1154.726844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.726844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.926844 (E_RNA) where: Base-Base interactions energy: -688.740 where: short stacking energy: -290.012 Base-Backbone interact. energy: -0.936 local terms energy: -292.250815 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -78.994 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1102.885601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.885601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.285601 (E_RNA) where: Base-Base interactions energy: -668.521 where: short stacking energy: -275.619 Base-Backbone interact. energy: -0.454 local terms energy: -268.310576 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1053.865876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.865876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.465876 (E_RNA) where: Base-Base interactions energy: -607.066 where: short stacking energy: -262.844 Base-Backbone interact. energy: -0.638 local terms energy: -278.761170 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -61.987 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -75.823 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -989.798022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.798022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.798022 (E_RNA) where: Base-Base interactions energy: -556.750 where: short stacking energy: -235.817 Base-Backbone interact. energy: -0.077 local terms energy: -261.970650 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1006.724348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.724348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.324348 (E_RNA) where: Base-Base interactions energy: -589.450 where: short stacking energy: -237.536 Base-Backbone interact. energy: -0.136 local terms energy: -249.737681 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -965.898949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.898949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.898949 (E_RNA) where: Base-Base interactions energy: -558.071 where: short stacking energy: -229.342 Base-Backbone interact. energy: -0.527 local terms energy: -236.301175 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -924.364977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.364977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.964977 (E_RNA) where: Base-Base interactions energy: -513.661 where: short stacking energy: -203.483 Base-Backbone interact. energy: -0.168 local terms energy: -243.136609 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -894.469821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.469821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.469821 (E_RNA) where: Base-Base interactions energy: -488.041 where: short stacking energy: -209.230 Base-Backbone interact. energy: -1.079 local terms energy: -243.350541 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -811.227286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.227286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.427286 (E_RNA) where: Base-Base interactions energy: -470.284 where: short stacking energy: -188.019 Base-Backbone interact. energy: 0.217 local terms energy: -186.359443 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1185.549392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.549392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.749392 (E_RNA) where: Base-Base interactions energy: -718.308 where: short stacking energy: -281.752 Base-Backbone interact. energy: -2.042 local terms energy: -292.398952 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -82.601 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1149.026854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.026854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.826854 (E_RNA) where: Base-Base interactions energy: -687.318 where: short stacking energy: -281.416 Base-Backbone interact. energy: -2.004 local terms energy: -290.504646 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -90.151 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1107.816817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.816817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.416817 (E_RNA) where: Base-Base interactions energy: -648.601 where: short stacking energy: -279.218 Base-Backbone interact. energy: -1.356 local terms energy: -290.459619 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -83.262 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1043.974609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.974609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.574609 (E_RNA) where: Base-Base interactions energy: -601.553 where: short stacking energy: -238.341 Base-Backbone interact. energy: -0.420 local terms energy: -274.601912 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -65.783 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -69.923 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -990.570131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.570131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.970131 (E_RNA) where: Base-Base interactions energy: -558.558 where: short stacking energy: -234.004 Base-Backbone interact. energy: -0.501 local terms energy: -265.911198 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -996.614744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.614744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.614744 (E_RNA) where: Base-Base interactions energy: -568.254 where: short stacking energy: -232.854 Base-Backbone interact. energy: -1.214 local terms energy: -256.146907 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -966.829411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.829411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.629411 (E_RNA) where: Base-Base interactions energy: -555.384 where: short stacking energy: -228.172 Base-Backbone interact. energy: 0.427 local terms energy: -242.672433 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -908.417113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.417113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.617113 (E_RNA) where: Base-Base interactions energy: -513.929 where: short stacking energy: -203.896 Base-Backbone interact. energy: 0.823 local terms energy: -231.511694 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -899.519174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.519174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.119174 (E_RNA) where: Base-Base interactions energy: -512.771 where: short stacking energy: -205.676 Base-Backbone interact. energy: -2.380 local terms energy: -216.968968 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -842.497175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.497175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.497175 (E_RNA) where: Base-Base interactions energy: -483.426 where: short stacking energy: -187.226 Base-Backbone interact. energy: -0.674 local terms energy: -196.397531 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1178.478651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.478651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.278651 (E_RNA) where: Base-Base interactions energy: -699.364 where: short stacking energy: -295.034 Base-Backbone interact. energy: -1.028 local terms energy: -308.886239 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -49.144 tors. eta vs tors. theta energy: -82.810 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1138.843466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.843466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.043466 (E_RNA) where: Base-Base interactions energy: -666.102 where: short stacking energy: -283.335 Base-Backbone interact. energy: -0.902 local terms energy: -299.039064 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -88.444 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1105.587512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.587512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.187512 (E_RNA) where: Base-Base interactions energy: -674.505 where: short stacking energy: -282.478 Base-Backbone interact. energy: -1.029 local terms energy: -262.653294 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -73.733 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1022.306361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.306361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.506361 (E_RNA) where: Base-Base interactions energy: -604.919 where: short stacking energy: -253.174 Base-Backbone interact. energy: -0.367 local terms energy: -244.220569 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1001.733462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.733462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.133462 (E_RNA) where: Base-Base interactions energy: -577.326 where: short stacking energy: -247.232 Base-Backbone interact. energy: -0.856 local terms energy: -257.951128 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -41.913 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1004.590843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.590843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.790843 (E_RNA) where: Base-Base interactions energy: -595.826 where: short stacking energy: -253.027 Base-Backbone interact. energy: -0.127 local terms energy: -244.838342 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -64.353 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -937.090494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.090494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.090494 (E_RNA) where: Base-Base interactions energy: -536.065 where: short stacking energy: -212.923 Base-Backbone interact. energy: -0.751 local terms energy: -229.274281 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -916.187947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.187947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.387947 (E_RNA) where: Base-Base interactions energy: -526.344 where: short stacking energy: -210.456 Base-Backbone interact. energy: 0.766 local terms energy: -217.809277 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -903.788109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.788109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.988109 (E_RNA) where: Base-Base interactions energy: -515.169 where: short stacking energy: -213.289 Base-Backbone interact. energy: -0.782 local terms energy: -224.037712 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -827.687850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.687850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.287850 (E_RNA) where: Base-Base interactions energy: -466.977 where: short stacking energy: -182.379 Base-Backbone interact. energy: -1.336 local terms energy: -200.975260 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1168.886163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.886163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.086163 (E_RNA) where: Base-Base interactions energy: -702.443 where: short stacking energy: -299.830 Base-Backbone interact. energy: -1.101 local terms energy: -292.542517 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -86.616 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1135.598938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.598938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.598938 (E_RNA) where: Base-Base interactions energy: -676.864 where: short stacking energy: -284.729 Base-Backbone interact. energy: -0.684 local terms energy: -287.050799 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -84.980 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1085.332224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.332224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.932224 (E_RNA) where: Base-Base interactions energy: -639.544 where: short stacking energy: -251.459 Base-Backbone interact. energy: -0.312 local terms energy: -287.076292 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -65.415 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1040.670859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.670859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.070859 (E_RNA) where: Base-Base interactions energy: -595.038 where: short stacking energy: -242.291 Base-Backbone interact. energy: 1.395 local terms energy: -281.427991 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -75.796 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1011.871420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.871420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.071420 (E_RNA) where: Base-Base interactions energy: -574.470 where: short stacking energy: -249.021 Base-Backbone interact. energy: 2.747 local terms energy: -267.349043 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -66.884 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1000.441076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.441076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.841076 (E_RNA) where: Base-Base interactions energy: -570.800 where: short stacking energy: -237.395 Base-Backbone interact. energy: 0.222 local terms energy: -264.263271 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -952.412715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.412715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.212715 (E_RNA) where: Base-Base interactions energy: -548.335 where: short stacking energy: -221.903 Base-Backbone interact. energy: -0.476 local terms energy: -234.402019 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -910.167710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.167710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.967710 (E_RNA) where: Base-Base interactions energy: -523.552 where: short stacking energy: -203.011 Base-Backbone interact. energy: -1.230 local terms energy: -216.185668 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -895.976272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.976272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.376272 (E_RNA) where: Base-Base interactions energy: -516.683 where: short stacking energy: -203.999 Base-Backbone interact. energy: -1.319 local terms energy: -212.373997 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -821.737023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.737023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.137023 (E_RNA) where: Base-Base interactions energy: -462.543 where: short stacking energy: -173.085 Base-Backbone interact. energy: -2.054 local terms energy: -200.539641 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1155.945501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.945501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.945501 (E_RNA) where: Base-Base interactions energy: -688.243 where: short stacking energy: -292.431 Base-Backbone interact. energy: -0.860 local terms energy: -295.842074 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1144.487960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.487960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.287960 (E_RNA) where: Base-Base interactions energy: -685.377 where: short stacking energy: -290.968 Base-Backbone interact. energy: -0.406 local terms energy: -289.505002 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -83.637 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1090.217788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.217788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.617788 (E_RNA) where: Base-Base interactions energy: -640.741 where: short stacking energy: -241.205 Base-Backbone interact. energy: -1.584 local terms energy: -282.293247 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -68.506 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1051.185420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.185420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.185420 (E_RNA) where: Base-Base interactions energy: -610.477 where: short stacking energy: -250.446 Base-Backbone interact. energy: 0.443 local terms energy: -270.151944 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1010.031673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.031673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.031673 (E_RNA) where: Base-Base interactions energy: -586.022 where: short stacking energy: -247.919 Base-Backbone interact. energy: -2.011 local terms energy: -250.998778 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -982.732435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.732435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.532435 (E_RNA) where: Base-Base interactions energy: -560.071 where: short stacking energy: -230.198 Base-Backbone interact. energy: -1.272 local terms energy: -252.188653 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -961.697498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.697498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.097498 (E_RNA) where: Base-Base interactions energy: -545.531 where: short stacking energy: -226.756 Base-Backbone interact. energy: -0.181 local terms energy: -250.385108 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -911.166146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.166146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.366146 (E_RNA) where: Base-Base interactions energy: -509.454 where: short stacking energy: -205.839 Base-Backbone interact. energy: -0.869 local terms energy: -228.043451 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -907.137208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.137208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.737208 (E_RNA) where: Base-Base interactions energy: -516.238 where: short stacking energy: -204.282 Base-Backbone interact. energy: -1.297 local terms energy: -222.203010 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -846.896174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.896174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.896174 (E_RNA) where: Base-Base interactions energy: -497.871 where: short stacking energy: -207.413 Base-Backbone interact. energy: 0.698 local terms energy: -187.722967 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1166.606000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.606000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.206000 (E_RNA) where: Base-Base interactions energy: -699.810 where: short stacking energy: -284.749 Base-Backbone interact. energy: 0.053 local terms energy: -299.449253 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -60.588 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1159.909068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.909068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.109068 (E_RNA) where: Base-Base interactions energy: -677.896 where: short stacking energy: -276.255 Base-Backbone interact. energy: -1.463 local terms energy: -307.750174 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -86.861 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1062.356469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.356469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.756469 (E_RNA) where: Base-Base interactions energy: -623.760 where: short stacking energy: -257.041 Base-Backbone interact. energy: -0.453 local terms energy: -272.544170 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -66.247 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1073.661790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.661790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.061790 (E_RNA) where: Base-Base interactions energy: -645.745 where: short stacking energy: -262.545 Base-Backbone interact. energy: -1.700 local terms energy: -260.616797 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -77.851 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -987.929630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.929630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.929630 (E_RNA) where: Base-Base interactions energy: -565.283 where: short stacking energy: -232.094 Base-Backbone interact. energy: -0.962 local terms energy: -250.684943 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -994.423176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.423176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.423176 (E_RNA) where: Base-Base interactions energy: -560.385 where: short stacking energy: -227.913 Base-Backbone interact. energy: -0.784 local terms energy: -262.253840 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -992.819289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.819289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.219289 (E_RNA) where: Base-Base interactions energy: -579.589 where: short stacking energy: -230.771 Base-Backbone interact. energy: 0.892 local terms energy: -248.522606 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -72.742 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -903.845295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.845295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.845295 (E_RNA) where: Base-Base interactions energy: -507.805 where: short stacking energy: -189.286 Base-Backbone interact. energy: -1.271 local terms energy: -223.769196 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -884.785785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.785785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.385785 (E_RNA) where: Base-Base interactions energy: -525.342 where: short stacking energy: -217.342 Base-Backbone interact. energy: 1.217 local terms energy: -193.259977 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -870.188098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.188098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.988098 (E_RNA) where: Base-Base interactions energy: -510.883 where: short stacking energy: -199.137 Base-Backbone interact. energy: -2.847 local terms energy: -196.258675 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1151.817146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.817146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.617146 (E_RNA) where: Base-Base interactions energy: -687.796 where: short stacking energy: -280.820 Base-Backbone interact. energy: -0.695 local terms energy: -294.127037 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -79.232 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1159.150004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.150004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.350004 (E_RNA) where: Base-Base interactions energy: -684.721 where: short stacking energy: -290.196 Base-Backbone interact. energy: -1.448 local terms energy: -300.181364 where: bonds (distance) C4'-P energy: -61.290 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -85.269 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1072.868247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.868247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.468247 (E_RNA) where: Base-Base interactions energy: -637.599 where: short stacking energy: -253.291 Base-Backbone interact. energy: -1.318 local terms energy: -266.550808 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -76.199 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1036.947740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.947740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.147740 (E_RNA) where: Base-Base interactions energy: -613.176 where: short stacking energy: -247.779 Base-Backbone interact. energy: -0.476 local terms energy: -259.495042 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -60.354 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -985.343955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.343955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.343955 (E_RNA) where: Base-Base interactions energy: -561.014 where: short stacking energy: -241.832 Base-Backbone interact. energy: -0.818 local terms energy: -252.512624 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -964.563416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.563416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.563416 (E_RNA) where: Base-Base interactions energy: -541.892 where: short stacking energy: -218.986 Base-Backbone interact. energy: 0.013 local terms energy: -251.684424 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -953.172605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.172605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.372605 (E_RNA) where: Base-Base interactions energy: -546.904 where: short stacking energy: -218.506 Base-Backbone interact. energy: 0.059 local terms energy: -242.527953 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -59.168 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -930.187592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.187592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.987592 (E_RNA) where: Base-Base interactions energy: -507.492 where: short stacking energy: -210.184 Base-Backbone interact. energy: -0.217 local terms energy: -253.278918 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -59.624 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -874.798869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.798869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.198869 (E_RNA) where: Base-Base interactions energy: -490.517 where: short stacking energy: -186.637 Base-Backbone interact. energy: 2.146 local terms energy: -220.827798 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -864.843959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.843959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.843959 (E_RNA) where: Base-Base interactions energy: -490.259 where: short stacking energy: -184.611 Base-Backbone interact. energy: -2.204 local terms energy: -210.381489 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1163.545161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.545161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.545161 (E_RNA) where: Base-Base interactions energy: -687.405 where: short stacking energy: -301.942 Base-Backbone interact. energy: -1.128 local terms energy: -304.011780 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -82.519 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1132.290918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.290918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.090918 (E_RNA) where: Base-Base interactions energy: -657.349 where: short stacking energy: -268.147 Base-Backbone interact. energy: -1.225 local terms energy: -304.516530 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -84.606 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1070.129088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.129088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.329088 (E_RNA) where: Base-Base interactions energy: -613.131 where: short stacking energy: -273.174 Base-Backbone interact. energy: -0.737 local terms energy: -283.460197 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -81.743 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1077.169302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.169302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.369302 (E_RNA) where: Base-Base interactions energy: -660.658 where: short stacking energy: -261.829 Base-Backbone interact. energy: -0.976 local terms energy: -251.735404 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -71.543 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1007.122157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.122157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.322157 (E_RNA) where: Base-Base interactions energy: -599.252 where: short stacking energy: -236.295 Base-Backbone interact. energy: 0.743 local terms energy: -235.812970 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -60.078 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -983.758119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.758119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.758119 (E_RNA) where: Base-Base interactions energy: -564.144 where: short stacking energy: -232.038 Base-Backbone interact. energy: -1.461 local terms energy: -247.153102 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -952.288338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.288338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.288338 (E_RNA) where: Base-Base interactions energy: -535.365 where: short stacking energy: -226.738 Base-Backbone interact. energy: -0.206 local terms energy: -245.717739 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -70.609 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -924.309359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.309359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.309359 (E_RNA) where: Base-Base interactions energy: -526.423 where: short stacking energy: -215.594 Base-Backbone interact. energy: 2.468 local terms energy: -238.354619 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -900.455046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.455046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.255046 (E_RNA) where: Base-Base interactions energy: -496.754 where: short stacking energy: -206.996 Base-Backbone interact. energy: -2.440 local terms energy: -241.060460 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -863.266932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.266932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.066932 (E_RNA) where: Base-Base interactions energy: -489.378 where: short stacking energy: -196.203 Base-Backbone interact. energy: -2.572 local terms energy: -202.117199 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1177.857259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.857259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.057259 (E_RNA) where: Base-Base interactions energy: -703.537 where: short stacking energy: -292.919 Base-Backbone interact. energy: -0.191 local terms energy: -301.329530 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -67.354 flat angles P-C4'-P energy: -44.067 tors. eta vs tors. theta energy: -85.113 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1135.995871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.995871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.795871 (E_RNA) where: Base-Base interactions energy: -661.856 where: short stacking energy: -279.199 Base-Backbone interact. energy: -1.180 local terms energy: -303.759913 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -47.344 tors. eta vs tors. theta energy: -80.386 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1059.529223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.529223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.729223 (E_RNA) where: Base-Base interactions energy: -605.207 where: short stacking energy: -264.394 Base-Backbone interact. energy: -1.895 local terms energy: -279.627565 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -74.354 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1073.659410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.659410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.659410 (E_RNA) where: Base-Base interactions energy: -630.905 where: short stacking energy: -254.671 Base-Backbone interact. energy: -0.385 local terms energy: -280.369583 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1023.780216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.780216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.980216 (E_RNA) where: Base-Base interactions energy: -604.234 where: short stacking energy: -252.469 Base-Backbone interact. energy: 3.501 local terms energy: -250.248029 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -984.882141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.882141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.282141 (E_RNA) where: Base-Base interactions energy: -567.479 where: short stacking energy: -223.848 Base-Backbone interact. energy: -0.800 local terms energy: -251.003019 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -953.546270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.546270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.746270 (E_RNA) where: Base-Base interactions energy: -537.470 where: short stacking energy: -231.109 Base-Backbone interact. energy: -1.682 local terms energy: -241.593795 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -920.007222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.007222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.207222 (E_RNA) where: Base-Base interactions energy: -521.389 where: short stacking energy: -215.860 Base-Backbone interact. energy: -0.633 local terms energy: -234.185521 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -889.826251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.826251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.026251 (E_RNA) where: Base-Base interactions energy: -490.809 where: short stacking energy: -196.041 Base-Backbone interact. energy: -0.970 local terms energy: -225.246737 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -895.195559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.195559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.195559 (E_RNA) where: Base-Base interactions energy: -527.419 where: short stacking energy: -228.008 Base-Backbone interact. energy: -3.021 local terms energy: -202.755290 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1166.740093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.740093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.940093 (E_RNA) where: Base-Base interactions energy: -685.705 where: short stacking energy: -291.184 Base-Backbone interact. energy: -0.657 local terms energy: -307.578268 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -86.033 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1144.241576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.241576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.841576 (E_RNA) where: Base-Base interactions energy: -668.515 where: short stacking energy: -287.651 Base-Backbone interact. energy: -2.061 local terms energy: -306.265783 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1107.746956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.746956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.346956 (E_RNA) where: Base-Base interactions energy: -646.217 where: short stacking energy: -273.515 Base-Backbone interact. energy: 0.389 local terms energy: -294.519131 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -61.858 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1049.043810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.043810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.043810 (E_RNA) where: Base-Base interactions energy: -593.404 where: short stacking energy: -262.146 Base-Backbone interact. energy: -1.068 local terms energy: -283.571550 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -73.440 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1003.851209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.851209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.251209 (E_RNA) where: Base-Base interactions energy: -592.446 where: short stacking energy: -232.790 Base-Backbone interact. energy: -1.545 local terms energy: -244.260044 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1019.091492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.091492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.691492 (E_RNA) where: Base-Base interactions energy: -592.964 where: short stacking energy: -230.323 Base-Backbone interact. energy: -1.362 local terms energy: -257.365342 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -942.056229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.056229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.256229 (E_RNA) where: Base-Base interactions energy: -517.085 where: short stacking energy: -210.503 Base-Backbone interact. energy: -0.920 local terms energy: -251.251517 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -918.133650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.133650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.933650 (E_RNA) where: Base-Base interactions energy: -516.549 where: short stacking energy: -221.365 Base-Backbone interact. energy: -1.281 local terms energy: -231.104042 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -880.830260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.830260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.830260 (E_RNA) where: Base-Base interactions energy: -505.040 where: short stacking energy: -204.380 Base-Backbone interact. energy: 1.832 local terms energy: -215.621942 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -865.387418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.387418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.187418 (E_RNA) where: Base-Base interactions energy: -492.120 where: short stacking energy: -191.188 Base-Backbone interact. energy: -0.917 local terms energy: -203.149843 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1170.128980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.128980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.328980 (E_RNA) where: Base-Base interactions energy: -704.569 where: short stacking energy: -282.272 Base-Backbone interact. energy: -1.929 local terms energy: -290.831107 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -85.714 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1122.245072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.245072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.445072 (E_RNA) where: Base-Base interactions energy: -665.716 where: short stacking energy: -276.248 Base-Backbone interact. energy: -1.189 local terms energy: -291.540553 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -78.719 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1120.806728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.806728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.806728 (E_RNA) where: Base-Base interactions energy: -657.417 where: short stacking energy: -284.871 Base-Backbone interact. energy: -1.879 local terms energy: -290.510608 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -87.081 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1037.956972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.956972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.956972 (E_RNA) where: Base-Base interactions energy: -586.289 where: short stacking energy: -245.969 Base-Backbone interact. energy: -0.310 local terms energy: -280.358670 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -74.085 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1007.616950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.616950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.016950 (E_RNA) where: Base-Base interactions energy: -602.134 where: short stacking energy: -256.390 Base-Backbone interact. energy: -1.422 local terms energy: -238.461102 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -998.185620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.185620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.985620 (E_RNA) where: Base-Base interactions energy: -595.871 where: short stacking energy: -244.646 Base-Backbone interact. energy: -0.267 local terms energy: -232.847649 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -939.757275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.757275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.557275 (E_RNA) where: Base-Base interactions energy: -533.596 where: short stacking energy: -224.053 Base-Backbone interact. energy: -1.373 local terms energy: -244.588161 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -63.904 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -887.138644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.138644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.138644 (E_RNA) where: Base-Base interactions energy: -514.063 where: short stacking energy: -202.287 Base-Backbone interact. energy: 4.890 local terms energy: -215.965899 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -894.315211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.315211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.115211 (E_RNA) where: Base-Base interactions energy: -501.360 where: short stacking energy: -202.072 Base-Backbone interact. energy: 0.027 local terms energy: -223.782145 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -886.108966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.108966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.908966 (E_RNA) where: Base-Base interactions energy: -501.215 where: short stacking energy: -198.873 Base-Backbone interact. energy: -3.024 local terms energy: -212.670492 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1161.438027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.438027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.638027 (E_RNA) where: Base-Base interactions energy: -681.392 where: short stacking energy: -282.673 Base-Backbone interact. energy: -1.011 local terms energy: -306.234947 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -82.814 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1130.211422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.211422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.611422 (E_RNA) where: Base-Base interactions energy: -678.520 where: short stacking energy: -266.238 Base-Backbone interact. energy: -1.848 local terms energy: -284.243640 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -89.491 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1119.320401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.320401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.520401 (E_RNA) where: Base-Base interactions energy: -641.732 where: short stacking energy: -284.903 Base-Backbone interact. energy: -2.708 local terms energy: -302.080900 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -62.063 flat angles C4'-P-C4' energy: -65.926 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -80.821 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1062.389386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.389386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.789386 (E_RNA) where: Base-Base interactions energy: -626.374 where: short stacking energy: -246.227 Base-Backbone interact. energy: -2.068 local terms energy: -268.347791 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1001.430875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.430875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.030875 (E_RNA) where: Base-Base interactions energy: -576.079 where: short stacking energy: -249.409 Base-Backbone interact. energy: -0.794 local terms energy: -257.157353 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -989.358541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.358541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.958541 (E_RNA) where: Base-Base interactions energy: -576.932 where: short stacking energy: -240.666 Base-Backbone interact. energy: -0.814 local terms energy: -244.212025 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -957.095962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.095962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.895962 (E_RNA) where: Base-Base interactions energy: -533.948 where: short stacking energy: -213.050 Base-Backbone interact. energy: -0.223 local terms energy: -253.724304 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -927.243068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.243068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.043068 (E_RNA) where: Base-Base interactions energy: -534.340 where: short stacking energy: -210.004 Base-Backbone interact. energy: 0.391 local terms energy: -224.093915 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -897.213881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.213881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.813881 (E_RNA) where: Base-Base interactions energy: -511.749 where: short stacking energy: -209.724 Base-Backbone interact. energy: -1.806 local terms energy: -216.259005 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -900.112165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.112165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.112165 (E_RNA) where: Base-Base interactions energy: -510.432 where: short stacking energy: -198.109 Base-Backbone interact. energy: -1.153 local terms energy: -217.526364 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1163.005683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.005683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.205683 (E_RNA) where: Base-Base interactions energy: -693.319 where: short stacking energy: -287.580 Base-Backbone interact. energy: -1.739 local terms energy: -295.147610 where: bonds (distance) C4'-P energy: -61.831 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -63.649 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -85.666 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1135.798010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.798010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.398010 (E_RNA) where: Base-Base interactions energy: -661.888 where: short stacking energy: -273.382 Base-Backbone interact. energy: -0.985 local terms energy: -305.525090 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -64.151 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1131.499013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.499013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.499013 (E_RNA) where: Base-Base interactions energy: -666.981 where: short stacking energy: -277.348 Base-Backbone interact. energy: -0.525 local terms energy: -292.993181 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -66.328 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -87.085 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1037.247034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.247034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.247034 (E_RNA) where: Base-Base interactions energy: -607.428 where: short stacking energy: -250.134 Base-Backbone interact. energy: -1.050 local terms energy: -266.769020 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -78.499 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1029.547732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.547732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.947732 (E_RNA) where: Base-Base interactions energy: -603.511 where: short stacking energy: -246.689 Base-Backbone interact. energy: -0.877 local terms energy: -259.559937 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -72.269 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -968.502083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.502083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.302083 (E_RNA) where: Base-Base interactions energy: -545.254 where: short stacking energy: -239.280 Base-Backbone interact. energy: -0.389 local terms energy: -253.659228 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -63.264 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -986.290292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.290292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.290292 (E_RNA) where: Base-Base interactions energy: -594.231 where: short stacking energy: -242.673 Base-Backbone interact. energy: 1.240 local terms energy: -222.298896 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -937.329489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.329489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.129489 (E_RNA) where: Base-Base interactions energy: -518.460 where: short stacking energy: -204.141 Base-Backbone interact. energy: -2.049 local terms energy: -247.619859 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -46.389 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -903.604706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.604706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.604706 (E_RNA) where: Base-Base interactions energy: -516.269 where: short stacking energy: -180.398 Base-Backbone interact. energy: -0.641 local terms energy: -215.695112 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: -171.000 (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: 393 Temperature: 1.350000 Total energy: -880.106755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.106755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.906755 (E_RNA) where: Base-Base interactions energy: -512.920 where: short stacking energy: -186.126 Base-Backbone interact. energy: 0.481 local terms energy: -207.467603 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1168.653958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.653958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.453958 (E_RNA) where: Base-Base interactions energy: -701.000 where: short stacking energy: -296.472 Base-Backbone interact. energy: -0.318 local terms energy: -298.135221 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -91.048 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1149.893545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.893545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.093545 (E_RNA) where: Base-Base interactions energy: -686.951 where: short stacking energy: -307.399 Base-Backbone interact. energy: -0.742 local terms energy: -298.400578 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -94.126 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1124.823447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.823447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.023447 (E_RNA) where: Base-Base interactions energy: -676.065 where: short stacking energy: -279.119 Base-Backbone interact. energy: -0.973 local terms energy: -274.984817 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -85.943 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1063.292702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.292702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.892702 (E_RNA) where: Base-Base interactions energy: -622.329 where: short stacking energy: -262.287 Base-Backbone interact. energy: -0.074 local terms energy: -273.490596 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -45.797 tors. eta vs tors. theta energy: -72.553 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1019.045331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.045331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.045331 (E_RNA) where: Base-Base interactions energy: -592.245 where: short stacking energy: -252.835 Base-Backbone interact. energy: 0.228 local terms energy: -256.028465 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -993.090291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.090291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.090291 (E_RNA) where: Base-Base interactions energy: -575.281 where: short stacking energy: -237.447 Base-Backbone interact. energy: -1.047 local terms energy: -254.762354 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -62.928 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -959.640696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.640696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.840696 (E_RNA) where: Base-Base interactions energy: -543.616 where: short stacking energy: -223.828 Base-Backbone interact. energy: 0.714 local terms energy: -243.938480 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -53.695 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -910.596423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.596423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.596423 (E_RNA) where: Base-Base interactions energy: -509.609 where: short stacking energy: -208.684 Base-Backbone interact. energy: -0.488 local terms energy: -229.499670 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -894.657485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.657485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.657485 (E_RNA) where: Base-Base interactions energy: -511.656 where: short stacking energy: -200.616 Base-Backbone interact. energy: 0.523 local terms energy: -221.524457 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -926.983523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.983523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.583523 (E_RNA) where: Base-Base interactions energy: -515.722 where: short stacking energy: -212.703 Base-Backbone interact. energy: -0.206 local terms energy: -243.655066 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1169.295904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.295904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.495904 (E_RNA) where: Base-Base interactions energy: -687.995 where: short stacking energy: -282.281 Base-Backbone interact. energy: -1.729 local terms energy: -306.771728 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -65.419 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -85.839 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1136.139424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.139424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.339424 (E_RNA) where: Base-Base interactions energy: -670.928 where: short stacking energy: -276.762 Base-Backbone interact. energy: -1.848 local terms energy: -299.563245 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -64.858 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -81.855 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1110.545146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.545146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.545146 (E_RNA) where: Base-Base interactions energy: -648.984 where: short stacking energy: -280.593 Base-Backbone interact. energy: -1.858 local terms energy: -288.702401 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -88.781 Dist. restrs. and SS energy: -171.000 (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: 395 Temperature: 1.050000 Total energy: -1065.543726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.543726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.543726 (E_RNA) where: Base-Base interactions energy: -614.258 where: short stacking energy: -263.568 Base-Backbone interact. energy: -0.927 local terms energy: -279.358096 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -64.276 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -73.398 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1053.071208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.071208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.671208 (E_RNA) where: Base-Base interactions energy: -616.552 where: short stacking energy: -252.433 Base-Backbone interact. energy: -0.252 local terms energy: -268.867303 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -962.555332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.555332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.555332 (E_RNA) where: Base-Base interactions energy: -549.969 where: short stacking energy: -224.386 Base-Backbone interact. energy: 0.774 local terms energy: -242.360152 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -938.357119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.357119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.357119 (E_RNA) where: Base-Base interactions energy: -543.953 where: short stacking energy: -212.902 Base-Backbone interact. energy: -0.443 local terms energy: -231.960677 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -61.161 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -909.243225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.243225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.043225 (E_RNA) where: Base-Base interactions energy: -515.269 where: short stacking energy: -210.797 Base-Backbone interact. energy: 0.999 local terms energy: -225.772817 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -951.361253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.361253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.361253 (E_RNA) where: Base-Base interactions energy: -550.157 where: short stacking energy: -221.867 Base-Backbone interact. energy: -1.301 local terms energy: -237.902526 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -59.757 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -898.057623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.057623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.057623 (E_RNA) where: Base-Base interactions energy: -502.979 where: short stacking energy: -209.591 Base-Backbone interact. energy: -0.714 local terms energy: -232.364882 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -57.323 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1167.742972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.742972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.742972 (E_RNA) where: Base-Base interactions energy: -694.735 where: short stacking energy: -295.986 Base-Backbone interact. energy: -2.072 local terms energy: -308.936343 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -88.087 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1139.599189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.599189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.599189 (E_RNA) where: Base-Base interactions energy: -673.837 where: short stacking energy: -279.232 Base-Backbone interact. energy: -1.367 local terms energy: -293.395541 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -67.893 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -82.145 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1104.158123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.158123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.558123 (E_RNA) where: Base-Base interactions energy: -650.615 where: short stacking energy: -268.513 Base-Backbone interact. energy: -2.999 local terms energy: -284.944241 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -77.007 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1059.712357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.712357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.512357 (E_RNA) where: Base-Base interactions energy: -624.255 where: short stacking energy: -257.284 Base-Backbone interact. energy: -0.989 local terms energy: -265.268621 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1041.485153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.485153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.885153 (E_RNA) where: Base-Base interactions energy: -595.678 where: short stacking energy: -246.454 Base-Backbone interact. energy: -0.815 local terms energy: -279.392088 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -76.524 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -968.829733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.829733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.029733 (E_RNA) where: Base-Base interactions energy: -535.930 where: short stacking energy: -223.564 Base-Backbone interact. energy: -0.804 local terms energy: -259.295620 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -929.094687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.094687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.694687 (E_RNA) where: Base-Base interactions energy: -520.271 where: short stacking energy: -217.875 Base-Backbone interact. energy: -1.439 local terms energy: -239.984071 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -896.550680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.550680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.550680 (E_RNA) where: Base-Base interactions energy: -493.831 where: short stacking energy: -195.385 Base-Backbone interact. energy: -1.863 local terms energy: -229.855834 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -891.656207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.656207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.856207 (E_RNA) where: Base-Base interactions energy: -515.300 where: short stacking energy: -213.519 Base-Backbone interact. energy: 0.168 local terms energy: -212.723566 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -59.473 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -900.097439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.097439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.497439 (E_RNA) where: Base-Base interactions energy: -507.688 where: short stacking energy: -198.820 Base-Backbone interact. energy: -3.733 local terms energy: -232.076161 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1157.781701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.781701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.181701 (E_RNA) where: Base-Base interactions energy: -704.693 where: short stacking energy: -296.333 Base-Backbone interact. energy: -2.350 local terms energy: -285.138587 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -48.530 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1142.265224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.265224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.465224 (E_RNA) where: Base-Base interactions energy: -672.241 where: short stacking energy: -292.274 Base-Backbone interact. energy: -1.434 local terms energy: -295.790359 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -83.582 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1122.797762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.797762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.197762 (E_RNA) where: Base-Base interactions energy: -652.081 where: short stacking energy: -265.768 Base-Backbone interact. energy: -2.066 local terms energy: -303.051265 where: bonds (distance) C4'-P energy: -59.806 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -85.259 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1060.735912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.735912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.135912 (E_RNA) where: Base-Base interactions energy: -616.236 where: short stacking energy: -254.734 Base-Backbone interact. energy: -1.872 local terms energy: -277.028414 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -82.767 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1057.649290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.649290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.849290 (E_RNA) where: Base-Base interactions energy: -613.479 where: short stacking energy: -250.173 Base-Backbone interact. energy: -0.121 local terms energy: -271.249772 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -936.093543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.093543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.693543 (E_RNA) where: Base-Base interactions energy: -519.823 where: short stacking energy: -204.164 Base-Backbone interact. energy: -0.420 local terms energy: -248.449921 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -956.210242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.210242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.410242 (E_RNA) where: Base-Base interactions energy: -538.873 where: short stacking energy: -215.202 Base-Backbone interact. energy: -0.866 local terms energy: -252.671084 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -944.537163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.537163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.337163 (E_RNA) where: Base-Base interactions energy: -548.914 where: short stacking energy: -224.813 Base-Backbone interact. energy: -0.770 local terms energy: -234.653413 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -67.088 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -872.062442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.062442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.662442 (E_RNA) where: Base-Base interactions energy: -492.533 where: short stacking energy: -205.291 Base-Backbone interact. energy: -1.176 local terms energy: -219.953126 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -901.059011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.059011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.259011 (E_RNA) where: Base-Base interactions energy: -502.021 where: short stacking energy: -199.744 Base-Backbone interact. energy: -0.713 local terms energy: -225.524412 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -62.480 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1159.353499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.353499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.953499 (E_RNA) where: Base-Base interactions energy: -677.167 where: short stacking energy: -278.016 Base-Backbone interact. energy: -1.611 local terms energy: -313.175092 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -65.614 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -83.393 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1141.653817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.653817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.653817 (E_RNA) where: Base-Base interactions energy: -676.904 where: short stacking energy: -284.864 Base-Backbone interact. energy: -2.836 local terms energy: -290.914418 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -63.368 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -78.722 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1121.047757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.047757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.247757 (E_RNA) where: Base-Base interactions energy: -646.892 where: short stacking energy: -276.838 Base-Backbone interact. energy: -1.023 local terms energy: -300.333014 where: bonds (distance) C4'-P energy: -59.464 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -83.475 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1055.121661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.121661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.121661 (E_RNA) where: Base-Base interactions energy: -612.106 where: short stacking energy: -252.885 Base-Backbone interact. energy: -1.300 local terms energy: -279.715890 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1014.969144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.969144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.969144 (E_RNA) where: Base-Base interactions energy: -586.248 where: short stacking energy: -233.499 Base-Backbone interact. energy: -0.909 local terms energy: -256.813010 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -982.890328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.890328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.890328 (E_RNA) where: Base-Base interactions energy: -575.792 where: short stacking energy: -239.113 Base-Backbone interact. energy: -1.578 local terms energy: -243.520741 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -989.942397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.942397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.742397 (E_RNA) where: Base-Base interactions energy: -571.382 where: short stacking energy: -250.237 Base-Backbone interact. energy: -0.213 local terms energy: -249.147459 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -75.464 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -943.403132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.403132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.803132 (E_RNA) where: Base-Base interactions energy: -527.181 where: short stacking energy: -197.649 Base-Backbone interact. energy: 0.156 local terms energy: -250.777781 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -901.588328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.588328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.988328 (E_RNA) where: Base-Base interactions energy: -501.611 where: short stacking energy: -208.976 Base-Backbone interact. energy: -1.116 local terms energy: -233.261435 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -901.734345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.734345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.734345 (E_RNA) where: Base-Base interactions energy: -511.396 where: short stacking energy: -201.351 Base-Backbone interact. energy: -0.549 local terms energy: -227.789225 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1163.710074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.710074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.110074 (E_RNA) where: Base-Base interactions energy: -703.809 where: short stacking energy: -284.948 Base-Backbone interact. energy: -1.334 local terms energy: -292.966231 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -83.214 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1163.440670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.440670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.640670 (E_RNA) where: Base-Base interactions energy: -696.718 where: short stacking energy: -290.837 Base-Backbone interact. energy: -1.271 local terms energy: -292.652114 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -89.385 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1142.887269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.887269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.087269 (E_RNA) where: Base-Base interactions energy: -686.872 where: short stacking energy: -275.954 Base-Backbone interact. energy: -2.731 local terms energy: -280.484045 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -78.482 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1105.949727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.949727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.349727 (E_RNA) where: Base-Base interactions energy: -651.887 where: short stacking energy: -290.592 Base-Backbone interact. energy: -1.617 local terms energy: -286.845515 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -76.627 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1009.196051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.196051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.196051 (E_RNA) where: Base-Base interactions energy: -581.136 where: short stacking energy: -239.216 Base-Backbone interact. energy: -0.869 local terms energy: -256.191249 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -67.721 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -980.663290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.663290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.663290 (E_RNA) where: Base-Base interactions energy: -562.881 where: short stacking energy: -226.975 Base-Backbone interact. energy: -0.810 local terms energy: -254.971846 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -71.958 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -966.924922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.924922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.524922 (E_RNA) where: Base-Base interactions energy: -561.279 where: short stacking energy: -230.531 Base-Backbone interact. energy: -1.414 local terms energy: -245.831689 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -939.616774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.616774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.816774 (E_RNA) where: Base-Base interactions energy: -522.756 where: short stacking energy: -225.349 Base-Backbone interact. energy: 0.011 local terms energy: -253.072237 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -886.598357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.598357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.398357 (E_RNA) where: Base-Base interactions energy: -498.109 where: short stacking energy: -201.899 Base-Backbone interact. energy: -0.629 local terms energy: -218.660866 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -883.930791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.930791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.130791 (E_RNA) where: Base-Base interactions energy: -514.354 where: short stacking energy: -211.146 Base-Backbone interact. energy: 0.987 local terms energy: -197.763716 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1160.453220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.453220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.053220 (E_RNA) where: Base-Base interactions energy: -697.560 where: short stacking energy: -293.562 Base-Backbone interact. energy: -2.330 local terms energy: -293.162686 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -81.368 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1147.150377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.150377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.350377 (E_RNA) where: Base-Base interactions energy: -665.121 where: short stacking energy: -285.538 Base-Backbone interact. energy: -1.278 local terms energy: -307.951869 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -91.060 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1125.944414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.944414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.544414 (E_RNA) where: Base-Base interactions energy: -679.855 where: short stacking energy: -269.725 Base-Backbone interact. energy: -1.747 local terms energy: -276.942394 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -84.266 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1069.295658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.295658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.695658 (E_RNA) where: Base-Base interactions energy: -635.310 where: short stacking energy: -262.712 Base-Backbone interact. energy: -0.299 local terms energy: -268.087015 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1022.849364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.849364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.049364 (E_RNA) where: Base-Base interactions energy: -566.944 where: short stacking energy: -241.318 Base-Backbone interact. energy: -1.122 local terms energy: -281.983471 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -73.187 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -976.317890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.317890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.317890 (E_RNA) where: Base-Base interactions energy: -551.734 where: short stacking energy: -222.878 Base-Backbone interact. energy: 0.150 local terms energy: -253.734646 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -57.082 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -963.222908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.222908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.422908 (E_RNA) where: Base-Base interactions energy: -550.433 where: short stacking energy: -230.873 Base-Backbone interact. energy: -0.539 local terms energy: -248.450943 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -68.606 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -925.946302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.946302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.146302 (E_RNA) where: Base-Base interactions energy: -525.814 where: short stacking energy: -217.603 Base-Backbone interact. energy: -1.759 local terms energy: -234.573246 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -875.126141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.126141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.926141 (E_RNA) where: Base-Base interactions energy: -508.063 where: short stacking energy: -204.358 Base-Backbone interact. energy: -0.865 local terms energy: -196.998388 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -888.492801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.492801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.492801 (E_RNA) where: Base-Base interactions energy: -518.447 where: short stacking energy: -210.406 Base-Backbone interact. energy: 3.660 local terms energy: -202.705211 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1177.638329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.638329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.838329 (E_RNA) where: Base-Base interactions energy: -708.420 where: short stacking energy: -288.773 Base-Backbone interact. energy: -1.758 local terms energy: -303.660495 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -84.182 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1125.840185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.840185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.040185 (E_RNA) where: Base-Base interactions energy: -678.316 where: short stacking energy: -267.268 Base-Backbone interact. energy: -0.204 local terms energy: -274.520451 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -79.011 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1135.923883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.923883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.723883 (E_RNA) where: Base-Base interactions energy: -685.005 where: short stacking energy: -283.527 Base-Backbone interact. energy: 2.111 local terms energy: -283.829487 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1052.669484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.669484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.869484 (E_RNA) where: Base-Base interactions energy: -607.493 where: short stacking energy: -249.352 Base-Backbone interact. energy: -2.132 local terms energy: -279.244997 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -73.151 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1001.845034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.845034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.845034 (E_RNA) where: Base-Base interactions energy: -573.116 where: short stacking energy: -248.908 Base-Backbone interact. energy: 1.403 local terms energy: -268.131594 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -74.698 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -964.560265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.560265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.960265 (E_RNA) where: Base-Base interactions energy: -555.836 where: short stacking energy: -233.848 Base-Backbone interact. energy: -0.171 local terms energy: -242.953739 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -65.264 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -941.035210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.035210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.835210 (E_RNA) where: Base-Base interactions energy: -536.914 where: short stacking energy: -216.963 Base-Backbone interact. energy: -0.477 local terms energy: -234.444017 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -57.775 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -949.252742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.252742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.452742 (E_RNA) where: Base-Base interactions energy: -534.419 where: short stacking energy: -223.084 Base-Backbone interact. energy: -0.729 local terms energy: -250.304208 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -68.299 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -865.751149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.751149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.751149 (E_RNA) where: Base-Base interactions energy: -486.517 where: short stacking energy: -211.194 Base-Backbone interact. energy: -0.587 local terms energy: -216.646837 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -872.883568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.883568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.283568 (E_RNA) where: Base-Base interactions energy: -512.006 where: short stacking energy: -202.770 Base-Backbone interact. energy: -0.775 local terms energy: -194.503155 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1164.534045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.534045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.134045 (E_RNA) where: Base-Base interactions energy: -710.663 where: short stacking energy: -288.679 Base-Backbone interact. energy: -1.022 local terms energy: -285.448298 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -81.427 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1126.171313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.171313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.371313 (E_RNA) where: Base-Base interactions energy: -665.894 where: short stacking energy: -267.917 Base-Backbone interact. energy: 1.922 local terms energy: -289.399375 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -78.672 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1116.666031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.666031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.666031 (E_RNA) where: Base-Base interactions energy: -644.809 where: short stacking energy: -272.598 Base-Backbone interact. energy: -1.307 local terms energy: -299.550322 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -86.608 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1055.420868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.420868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.820868 (E_RNA) where: Base-Base interactions energy: -606.353 where: short stacking energy: -244.600 Base-Backbone interact. energy: 0.079 local terms energy: -283.547366 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -64.607 flat angles P-C4'-P energy: -46.730 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1017.657523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.657523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.657523 (E_RNA) where: Base-Base interactions energy: -567.388 where: short stacking energy: -239.629 Base-Backbone interact. energy: -0.262 local terms energy: -279.007970 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -75.547 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -977.707765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.707765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.507765 (E_RNA) where: Base-Base interactions energy: -550.976 where: short stacking energy: -249.414 Base-Backbone interact. energy: -0.650 local terms energy: -265.882207 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -65.551 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -922.352899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.352899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.952899 (E_RNA) where: Base-Base interactions energy: -525.706 where: short stacking energy: -215.258 Base-Backbone interact. energy: -0.238 local terms energy: -229.008906 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -924.223487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.223487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.023487 (E_RNA) where: Base-Base interactions energy: -523.795 where: short stacking energy: -229.193 Base-Backbone interact. energy: 0.371 local terms energy: -231.599577 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -887.418950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.418950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.018950 (E_RNA) where: Base-Base interactions energy: -511.067 where: short stacking energy: -188.981 Base-Backbone interact. energy: -1.315 local terms energy: -207.636461 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -868.591581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.591581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.391581 (E_RNA) where: Base-Base interactions energy: -497.520 where: short stacking energy: -206.911 Base-Backbone interact. energy: -1.710 local terms energy: -200.161209 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1163.064917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.064917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.064917 (E_RNA) where: Base-Base interactions energy: -702.185 where: short stacking energy: -298.037 Base-Backbone interact. energy: -2.141 local terms energy: -296.739011 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -63.265 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -82.743 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1131.871942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.871942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.471942 (E_RNA) where: Base-Base interactions energy: -658.414 where: short stacking energy: -283.981 Base-Backbone interact. energy: -1.162 local terms energy: -304.896276 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -89.903 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1124.724861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.724861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.924861 (E_RNA) where: Base-Base interactions energy: -657.278 where: short stacking energy: -260.003 Base-Backbone interact. energy: -2.501 local terms energy: -292.145697 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -72.300 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1053.988753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.988753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.188753 (E_RNA) where: Base-Base interactions energy: -630.360 where: short stacking energy: -255.574 Base-Backbone interact. energy: -0.230 local terms energy: -259.598885 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1005.073646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.073646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.073646 (E_RNA) where: Base-Base interactions energy: -584.415 where: short stacking energy: -247.854 Base-Backbone interact. energy: -0.242 local terms energy: -249.417162 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -956.549855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.549855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.349855 (E_RNA) where: Base-Base interactions energy: -563.481 where: short stacking energy: -208.492 Base-Backbone interact. energy: -1.042 local terms energy: -222.826099 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -994.810569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.810569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.610569 (E_RNA) where: Base-Base interactions energy: -576.634 where: short stacking energy: -240.828 Base-Backbone interact. energy: 0.117 local terms energy: -249.093089 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -908.985592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.985592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.585592 (E_RNA) where: Base-Base interactions energy: -495.388 where: short stacking energy: -190.429 Base-Backbone interact. energy: -0.535 local terms energy: -245.661861 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -903.791714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.791714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.991714 (E_RNA) where: Base-Base interactions energy: -515.089 where: short stacking energy: -203.060 Base-Backbone interact. energy: -0.785 local terms energy: -224.117193 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -863.892861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.892861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.492861 (E_RNA) where: Base-Base interactions energy: -465.440 where: short stacking energy: -179.589 Base-Backbone interact. energy: -0.666 local terms energy: -230.386451 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1168.805794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.805794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.805794 (E_RNA) where: Base-Base interactions energy: -692.853 where: short stacking energy: -289.100 Base-Backbone interact. energy: -1.119 local terms energy: -312.834171 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -68.449 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -88.595 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1124.349010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.349010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.949010 (E_RNA) where: Base-Base interactions energy: -670.032 where: short stacking energy: -289.228 Base-Backbone interact. energy: -0.402 local terms energy: -286.514760 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -80.560 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1120.940233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.940233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.940233 (E_RNA) where: Base-Base interactions energy: -655.714 where: short stacking energy: -280.340 Base-Backbone interact. energy: -1.617 local terms energy: -292.609546 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -83.752 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1060.136191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.136191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.736191 (E_RNA) where: Base-Base interactions energy: -636.832 where: short stacking energy: -250.209 Base-Backbone interact. energy: 0.809 local terms energy: -256.712967 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1033.988481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.988481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.788481 (E_RNA) where: Base-Base interactions energy: -609.120 where: short stacking energy: -252.683 Base-Backbone interact. energy: -2.340 local terms energy: -253.328986 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1011.453166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.453166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.053166 (E_RNA) where: Base-Base interactions energy: -591.611 where: short stacking energy: -236.626 Base-Backbone interact. energy: -0.563 local terms energy: -251.879661 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -60.934 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -971.215435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.215435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.015435 (E_RNA) where: Base-Base interactions energy: -572.937 where: short stacking energy: -227.406 Base-Backbone interact. energy: -0.982 local terms energy: -228.096267 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -927.627828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.627828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.827828 (E_RNA) where: Base-Base interactions energy: -544.931 where: short stacking energy: -206.343 Base-Backbone interact. energy: -0.894 local terms energy: -218.002243 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -57.749 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -887.530246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.530246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.730246 (E_RNA) where: Base-Base interactions energy: -497.304 where: short stacking energy: -200.435 Base-Backbone interact. energy: 1.723 local terms energy: -219.149241 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -875.191027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.191027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.991027 (E_RNA) where: Base-Base interactions energy: -505.587 where: short stacking energy: -194.611 Base-Backbone interact. energy: -0.018 local terms energy: -209.385909 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1186.663366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.663366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.863366 (E_RNA) where: Base-Base interactions energy: -704.684 where: short stacking energy: -302.579 Base-Backbone interact. energy: -1.173 local terms energy: -317.006026 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -97.577 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1132.710995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.710995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.110995 (E_RNA) where: Base-Base interactions energy: -667.999 where: short stacking energy: -274.221 Base-Backbone interact. energy: -0.752 local terms energy: -298.359767 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -82.923 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1144.044268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.044268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.844268 (E_RNA) where: Base-Base interactions energy: -689.079 where: short stacking energy: -286.398 Base-Backbone interact. energy: -1.164 local terms energy: -284.600979 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -87.554 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1089.610799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.610799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.210799 (E_RNA) where: Base-Base interactions energy: -645.294 where: short stacking energy: -263.719 Base-Backbone interact. energy: -0.330 local terms energy: -276.587380 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -74.967 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1003.040714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.040714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.240714 (E_RNA) where: Base-Base interactions energy: -570.380 where: short stacking energy: -226.441 Base-Backbone interact. energy: 0.393 local terms energy: -260.253761 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -959.914141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.914141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.914141 (E_RNA) where: Base-Base interactions energy: -546.283 where: short stacking energy: -225.934 Base-Backbone interact. energy: -0.487 local terms energy: -242.143785 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -988.350892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.350892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.350892 (E_RNA) where: Base-Base interactions energy: -553.843 where: short stacking energy: -222.203 Base-Backbone interact. energy: -0.197 local terms energy: -263.310005 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -972.407719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.407719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.607719 (E_RNA) where: Base-Base interactions energy: -568.025 where: short stacking energy: -224.862 Base-Backbone interact. energy: -1.321 local terms energy: -239.262302 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -885.083091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.083091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.683091 (E_RNA) where: Base-Base interactions energy: -515.594 where: short stacking energy: -214.897 Base-Backbone interact. energy: 5.932 local terms energy: -208.020898 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -880.460064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.460064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.260064 (E_RNA) where: Base-Base interactions energy: -500.791 where: short stacking energy: -194.460 Base-Backbone interact. energy: -1.214 local terms energy: -218.254954 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1188.070710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.070710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.270710 (E_RNA) where: Base-Base interactions energy: -709.700 where: short stacking energy: -296.963 Base-Backbone interact. energy: -0.112 local terms energy: -314.459441 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -92.336 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1139.506599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.506599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.906599 (E_RNA) where: Base-Base interactions energy: -678.182 where: short stacking energy: -275.064 Base-Backbone interact. energy: -0.382 local terms energy: -295.343440 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -86.813 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1082.957661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.957661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.757661 (E_RNA) where: Base-Base interactions energy: -640.830 where: short stacking energy: -263.985 Base-Backbone interact. energy: -1.429 local terms energy: -271.498604 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1114.304692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.304692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.504692 (E_RNA) where: Base-Base interactions energy: -662.611 where: short stacking energy: -278.500 Base-Backbone interact. energy: 0.727 local terms energy: -279.620411 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -79.449 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1007.089812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.089812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.889812 (E_RNA) where: Base-Base interactions energy: -578.720 where: short stacking energy: -250.423 Base-Backbone interact. energy: -0.316 local terms energy: -258.852993 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -71.079 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -979.291795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.291795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.491795 (E_RNA) where: Base-Base interactions energy: -563.741 where: short stacking energy: -227.807 Base-Backbone interact. energy: -0.743 local terms energy: -242.007441 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -988.921074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.921074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.321074 (E_RNA) where: Base-Base interactions energy: -599.382 where: short stacking energy: -241.031 Base-Backbone interact. energy: -0.999 local terms energy: -222.940337 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -934.991861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.991861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.591861 (E_RNA) where: Base-Base interactions energy: -536.396 where: short stacking energy: -212.600 Base-Backbone interact. energy: 0.264 local terms energy: -231.459972 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -921.896811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.896811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.096811 (E_RNA) where: Base-Base interactions energy: -527.013 where: short stacking energy: -215.860 Base-Backbone interact. energy: -1.168 local terms energy: -220.915789 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -864.610209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.610209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.410209 (E_RNA) where: Base-Base interactions energy: -499.069 where: short stacking energy: -204.135 Base-Backbone interact. energy: -0.563 local terms energy: -204.778308 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1178.845065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.845065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.445065 (E_RNA) where: Base-Base interactions energy: -710.846 where: short stacking energy: -290.865 Base-Backbone interact. energy: 1.450 local terms energy: -302.048376 where: bonds (distance) C4'-P energy: -59.502 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -88.140 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1146.079476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.079476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.479476 (E_RNA) where: Base-Base interactions energy: -682.734 where: short stacking energy: -287.911 Base-Backbone interact. energy: -1.559 local terms energy: -296.186643 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -48.020 tors. eta vs tors. theta energy: -84.955 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1107.048153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.048153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.648153 (E_RNA) where: Base-Base interactions energy: -655.675 where: short stacking energy: -276.358 Base-Backbone interact. energy: -0.841 local terms energy: -283.132023 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -75.027 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1099.547757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.547757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.747757 (E_RNA) where: Base-Base interactions energy: -644.077 where: short stacking energy: -258.462 Base-Backbone interact. energy: -0.579 local terms energy: -282.092337 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -78.764 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1007.741166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.741166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.541166 (E_RNA) where: Base-Base interactions energy: -569.266 where: short stacking energy: -241.421 Base-Backbone interact. energy: -0.762 local terms energy: -268.513091 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -977.530730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.530730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.730730 (E_RNA) where: Base-Base interactions energy: -577.523 where: short stacking energy: -236.206 Base-Backbone interact. energy: -0.708 local terms energy: -235.499799 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -56.159 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -980.986370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.986370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.386370 (E_RNA) where: Base-Base interactions energy: -575.595 where: short stacking energy: -232.472 Base-Backbone interact. energy: -1.764 local terms energy: -238.027789 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -927.587281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.587281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.787281 (E_RNA) where: Base-Base interactions energy: -526.323 where: short stacking energy: -199.217 Base-Backbone interact. energy: -1.781 local terms energy: -226.683476 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -881.353708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.353708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.153708 (E_RNA) where: Base-Base interactions energy: -497.854 where: short stacking energy: -207.962 Base-Backbone interact. energy: -0.683 local terms energy: -213.616543 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -869.524444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.524444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.724444 (E_RNA) where: Base-Base interactions energy: -502.098 where: short stacking energy: -202.254 Base-Backbone interact. energy: -0.691 local terms energy: -211.934901 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1186.183303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.183303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.783303 (E_RNA) where: Base-Base interactions energy: -704.061 where: short stacking energy: -298.326 Base-Backbone interact. energy: -1.008 local terms energy: -313.713762 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -91.669 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1139.834783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.834783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.234783 (E_RNA) where: Base-Base interactions energy: -675.829 where: short stacking energy: -276.214 Base-Backbone interact. energy: -1.096 local terms energy: -297.310392 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -82.860 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1127.426174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.426174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.626174 (E_RNA) where: Base-Base interactions energy: -668.769 where: short stacking energy: -275.810 Base-Backbone interact. energy: -2.191 local terms energy: -283.666211 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -79.891 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1070.784572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.784572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.984572 (E_RNA) where: Base-Base interactions energy: -648.201 where: short stacking energy: -283.772 Base-Backbone interact. energy: -0.678 local terms energy: -258.105132 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -78.658 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1015.318388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.318388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.318388 (E_RNA) where: Base-Base interactions energy: -573.308 where: short stacking energy: -247.192 Base-Backbone interact. energy: -0.449 local terms energy: -270.561352 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -979.206216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.206216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.806216 (E_RNA) where: Base-Base interactions energy: -561.685 where: short stacking energy: -216.078 Base-Backbone interact. energy: -0.793 local terms energy: -249.328014 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -999.596711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.596711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.996711 (E_RNA) where: Base-Base interactions energy: -590.616 where: short stacking energy: -237.230 Base-Backbone interact. energy: 0.702 local terms energy: -244.082735 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -951.824635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.824635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.224635 (E_RNA) where: Base-Base interactions energy: -548.683 where: short stacking energy: -209.528 Base-Backbone interact. energy: -0.132 local terms energy: -237.410288 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -921.068794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.068794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.068794 (E_RNA) where: Base-Base interactions energy: -522.255 where: short stacking energy: -218.534 Base-Backbone interact. energy: 0.553 local terms energy: -228.367250 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -59.290 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -890.491797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.491797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.891797 (E_RNA) where: Base-Base interactions energy: -502.239 where: short stacking energy: -208.021 Base-Backbone interact. energy: -1.655 local terms energy: -220.997335 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1174.539379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.539379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.539379 (E_RNA) where: Base-Base interactions energy: -696.958 where: short stacking energy: -294.051 Base-Backbone interact. energy: -2.987 local terms energy: -312.594348 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -90.971 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1134.092556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.092556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.892556 (E_RNA) where: Base-Base interactions energy: -685.712 where: short stacking energy: -287.546 Base-Backbone interact. energy: -1.108 local terms energy: -278.072711 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -78.812 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1118.615225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.615225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.215225 (E_RNA) where: Base-Base interactions energy: -650.264 where: short stacking energy: -273.711 Base-Backbone interact. energy: -1.326 local terms energy: -299.625417 where: bonds (distance) C4'-P energy: -58.515 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -89.430 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1081.914982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.914982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.514982 (E_RNA) where: Base-Base interactions energy: -631.799 where: short stacking energy: -256.643 Base-Backbone interact. energy: -3.103 local terms energy: -279.613270 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1029.465398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.465398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.265398 (E_RNA) where: Base-Base interactions energy: -592.189 where: short stacking energy: -247.764 Base-Backbone interact. energy: 0.994 local terms energy: -269.070146 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -995.794674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.794674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.794674 (E_RNA) where: Base-Base interactions energy: -587.361 where: short stacking energy: -234.087 Base-Backbone interact. energy: 0.712 local terms energy: -247.145868 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -981.827820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.827820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.827820 (E_RNA) where: Base-Base interactions energy: -552.271 where: short stacking energy: -229.071 Base-Backbone interact. energy: 0.938 local terms energy: -259.495151 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -957.888433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.888433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.088433 (E_RNA) where: Base-Base interactions energy: -565.039 where: short stacking energy: -230.836 Base-Backbone interact. energy: -0.462 local terms energy: -228.587159 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -901.814390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.814390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.014390 (E_RNA) where: Base-Base interactions energy: -521.505 where: short stacking energy: -209.960 Base-Backbone interact. energy: -0.226 local terms energy: -216.282629 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -871.707132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.707132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.707132 (E_RNA) where: Base-Base interactions energy: -506.131 where: short stacking energy: -192.308 Base-Backbone interact. energy: -1.542 local terms energy: -193.034571 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1153.424873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.424873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.624873 (E_RNA) where: Base-Base interactions energy: -687.648 where: short stacking energy: -277.127 Base-Backbone interact. energy: -0.510 local terms energy: -292.467024 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1160.555261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.555261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.955261 (E_RNA) where: Base-Base interactions energy: -689.786 where: short stacking energy: -299.165 Base-Backbone interact. energy: -1.339 local terms energy: -303.830033 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -92.024 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1113.933451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.933451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.533451 (E_RNA) where: Base-Base interactions energy: -660.792 where: short stacking energy: -278.639 Base-Backbone interact. energy: -1.876 local terms energy: -283.865805 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -82.644 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1071.604078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.604078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.204078 (E_RNA) where: Base-Base interactions energy: -631.962 where: short stacking energy: -240.108 Base-Backbone interact. energy: 1.802 local terms energy: -274.044459 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1034.468247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.468247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.868247 (E_RNA) where: Base-Base interactions energy: -604.308 where: short stacking energy: -261.000 Base-Backbone interact. energy: 5.061 local terms energy: -269.620821 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1007.156778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.156778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.356778 (E_RNA) where: Base-Base interactions energy: -583.317 where: short stacking energy: -233.903 Base-Backbone interact. energy: 1.091 local terms energy: -261.130322 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -969.628691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.628691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.428691 (E_RNA) where: Base-Base interactions energy: -554.213 where: short stacking energy: -225.386 Base-Backbone interact. energy: -1.307 local terms energy: -244.908893 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -55.683 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -941.511431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.511431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.911431 (E_RNA) where: Base-Base interactions energy: -537.573 where: short stacking energy: -227.932 Base-Backbone interact. energy: 1.469 local terms energy: -239.806937 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -898.204076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.204076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.204076 (E_RNA) where: Base-Base interactions energy: -522.558 where: short stacking energy: -207.706 Base-Backbone interact. energy: -0.520 local terms energy: -213.126158 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -886.056936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.056936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.056936 (E_RNA) where: Base-Base interactions energy: -510.040 where: short stacking energy: -193.087 Base-Backbone interact. energy: 0.836 local terms energy: -205.853383 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1160.513128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.513128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.513128 (E_RNA) where: Base-Base interactions energy: -689.629 where: short stacking energy: -288.061 Base-Backbone interact. energy: -0.407 local terms energy: -299.477445 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -64.794 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -81.704 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1139.462931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.462931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.662931 (E_RNA) where: Base-Base interactions energy: -670.025 where: short stacking energy: -281.146 Base-Backbone interact. energy: -1.996 local terms energy: -294.642193 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -77.755 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1148.238129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.238129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.838129 (E_RNA) where: Base-Base interactions energy: -694.289 where: short stacking energy: -280.594 Base-Backbone interact. energy: -1.107 local terms energy: -285.442427 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -85.827 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1084.278190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.278190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.878190 (E_RNA) where: Base-Base interactions energy: -637.085 where: short stacking energy: -252.863 Base-Backbone interact. energy: -1.013 local terms energy: -278.779874 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1025.030396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.030396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.430396 (E_RNA) where: Base-Base interactions energy: -604.043 where: short stacking energy: -261.408 Base-Backbone interact. energy: -0.036 local terms energy: -255.350950 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -76.326 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1039.579595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.579595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.979595 (E_RNA) where: Base-Base interactions energy: -608.135 where: short stacking energy: -250.560 Base-Backbone interact. energy: -1.913 local terms energy: -263.931302 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -66.482 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -986.448609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.448609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.648609 (E_RNA) where: Base-Base interactions energy: -583.364 where: short stacking energy: -241.673 Base-Backbone interact. energy: -1.172 local terms energy: -238.113021 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -926.656170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.656170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.056170 (E_RNA) where: Base-Base interactions energy: -539.167 where: short stacking energy: -222.301 Base-Backbone interact. energy: 3.866 local terms energy: -225.754629 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -889.561882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.561882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.561882 (E_RNA) where: Base-Base interactions energy: -499.027 where: short stacking energy: -193.864 Base-Backbone interact. energy: -0.943 local terms energy: -227.591531 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -890.123721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.123721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.923721 (E_RNA) where: Base-Base interactions energy: -505.212 where: short stacking energy: -214.105 Base-Backbone interact. energy: 1.722 local terms energy: -217.434138 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1163.981406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.981406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.781406 (E_RNA) where: Base-Base interactions energy: -698.921 where: short stacking energy: -284.468 Base-Backbone interact. energy: -2.419 local terms energy: -293.441698 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -86.355 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1123.493784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.493784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.493784 (E_RNA) where: Base-Base interactions energy: -664.677 where: short stacking energy: -287.929 Base-Backbone interact. energy: -2.271 local terms energy: -285.546279 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -84.957 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1131.796659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.796659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.396659 (E_RNA) where: Base-Base interactions energy: -653.831 where: short stacking energy: -280.600 Base-Backbone interact. energy: -0.768 local terms energy: -309.798195 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -89.214 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1054.069011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.069011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.669011 (E_RNA) where: Base-Base interactions energy: -623.827 where: short stacking energy: -258.207 Base-Backbone interact. energy: -0.392 local terms energy: -262.450686 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -69.270 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1063.364511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.364511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.164511 (E_RNA) where: Base-Base interactions energy: -620.261 where: short stacking energy: -260.974 Base-Backbone interact. energy: -0.615 local terms energy: -273.287866 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -80.431 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1013.918823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.918823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.718823 (E_RNA) where: Base-Base interactions energy: -578.716 where: short stacking energy: -251.106 Base-Backbone interact. energy: -0.176 local terms energy: -265.827214 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -987.425186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.425186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.825186 (E_RNA) where: Base-Base interactions energy: -547.601 where: short stacking energy: -226.187 Base-Backbone interact. energy: -1.228 local terms energy: -272.995802 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -58.039 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -950.792121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.792121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.992121 (E_RNA) where: Base-Base interactions energy: -547.868 where: short stacking energy: -223.932 Base-Backbone interact. energy: -0.793 local terms energy: -238.331694 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -905.217565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.217565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.217565 (E_RNA) where: Base-Base interactions energy: -520.487 where: short stacking energy: -203.455 Base-Backbone interact. energy: 0.936 local terms energy: -214.666365 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: -171.000 (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: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -873.851695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.851695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.651695 (E_RNA) where: Base-Base interactions energy: -487.083 where: short stacking energy: -199.338 Base-Backbone interact. energy: -1.038 local terms energy: -225.531245 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1169.773051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.773051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.573051 (E_RNA) where: Base-Base interactions energy: -695.506 where: short stacking energy: -286.125 Base-Backbone interact. energy: -1.417 local terms energy: -303.649935 where: bonds (distance) C4'-P energy: -60.398 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -78.943 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1162.723887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.723887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.723887 (E_RNA) where: Base-Base interactions energy: -699.070 where: short stacking energy: -300.539 Base-Backbone interact. energy: -1.913 local terms energy: -299.741228 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -89.636 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1095.574242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.574242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.374242 (E_RNA) where: Base-Base interactions energy: -645.428 where: short stacking energy: -279.965 Base-Backbone interact. energy: -2.629 local terms energy: -278.316784 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -88.881 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1082.287661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.287661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.887661 (E_RNA) where: Base-Base interactions energy: -634.086 where: short stacking energy: -267.220 Base-Backbone interact. energy: -0.358 local terms energy: -280.443580 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -81.515 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1045.345149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.345149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.545149 (E_RNA) where: Base-Base interactions energy: -621.775 where: short stacking energy: -236.841 Base-Backbone interact. energy: 0.597 local terms energy: -260.367861 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -62.551 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -70.965 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1000.099005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.099005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.499005 (E_RNA) where: Base-Base interactions energy: -586.594 where: short stacking energy: -241.488 Base-Backbone interact. energy: -1.297 local terms energy: -246.607471 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -66.603 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -965.374545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.374545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.574545 (E_RNA) where: Base-Base interactions energy: -568.819 where: short stacking energy: -227.923 Base-Backbone interact. energy: -0.047 local terms energy: -232.708600 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -950.088818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.088818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.288818 (E_RNA) where: Base-Base interactions energy: -549.704 where: short stacking energy: -222.983 Base-Backbone interact. energy: 4.195 local terms energy: -240.780293 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -930.951180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.951180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.951180 (E_RNA) where: Base-Base interactions energy: -515.305 where: short stacking energy: -212.034 Base-Backbone interact. energy: 7.444 local terms energy: -252.090017 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -61.229 Dist. restrs. and SS energy: -171.000 (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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -881.147982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.147982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.147982 (E_RNA) where: Base-Base interactions energy: -491.954 where: short stacking energy: -202.932 Base-Backbone interact. energy: 10.536 local terms energy: -228.730346 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1166.382919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.382919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.982919 (E_RNA) where: Base-Base interactions energy: -698.507 where: short stacking energy: -304.597 Base-Backbone interact. energy: -2.139 local terms energy: -298.337152 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -88.486 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1154.773046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.773046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.973046 (E_RNA) where: Base-Base interactions energy: -682.694 where: short stacking energy: -292.661 Base-Backbone interact. energy: -2.642 local terms energy: -296.637610 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -66.736 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -89.160 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1104.865820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.865820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.265820 (E_RNA) where: Base-Base interactions energy: -653.907 where: short stacking energy: -272.809 Base-Backbone interact. energy: -1.059 local terms energy: -284.300339 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -86.425 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1106.228903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.228903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.628903 (E_RNA) where: Base-Base interactions energy: -652.081 where: short stacking energy: -277.448 Base-Backbone interact. energy: 1.283 local terms energy: -289.830690 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -88.004 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1027.862330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.862330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.662330 (E_RNA) where: Base-Base interactions energy: -605.163 where: short stacking energy: -235.423 Base-Backbone interact. energy: -2.164 local terms energy: -251.335781 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -70.234 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -987.064417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.064417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.864417 (E_RNA) where: Base-Base interactions energy: -577.854 where: short stacking energy: -234.703 Base-Backbone interact. energy: -1.384 local terms energy: -238.626200 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -948.074204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.074204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.474204 (E_RNA) where: Base-Base interactions energy: -559.483 where: short stacking energy: -235.049 Base-Backbone interact. energy: -2.338 local terms energy: -220.652984 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -943.198187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.198187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.798187 (E_RNA) where: Base-Base interactions energy: -561.092 where: short stacking energy: -227.030 Base-Backbone interact. energy: 2.846 local terms energy: -226.552670 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -933.436030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.436030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.036030 (E_RNA) where: Base-Base interactions energy: -533.379 where: short stacking energy: -218.879 Base-Backbone interact. energy: -0.603 local terms energy: -232.054277 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -69.354 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -883.618403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.618403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.418403 (E_RNA) where: Base-Base interactions energy: -510.498 where: short stacking energy: -215.237 Base-Backbone interact. energy: -0.887 local terms energy: -203.032778 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1187.302755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.302755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.702755 (E_RNA) where: Base-Base interactions energy: -716.611 where: short stacking energy: -296.330 Base-Backbone interact. energy: 2.164 local terms energy: -307.255610 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -66.119 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -84.901 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1102.956355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.956355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.556355 (E_RNA) where: Base-Base interactions energy: -648.668 where: short stacking energy: -272.829 Base-Backbone interact. energy: -1.179 local terms energy: -285.708965 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -65.464 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1137.446479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.446479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.446479 (E_RNA) where: Base-Base interactions energy: -679.869 where: short stacking energy: -275.592 Base-Backbone interact. energy: -1.263 local terms energy: -285.314425 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -62.485 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -81.154 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1084.778200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.778200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.978200 (E_RNA) where: Base-Base interactions energy: -639.714 where: short stacking energy: -271.985 Base-Backbone interact. energy: -1.968 local terms energy: -270.296063 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -81.854 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1033.949536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.949536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.149536 (E_RNA) where: Base-Base interactions energy: -617.056 where: short stacking energy: -258.196 Base-Backbone interact. energy: 0.065 local terms energy: -253.157685 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -976.194099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.194099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.794099 (E_RNA) where: Base-Base interactions energy: -591.246 where: short stacking energy: -248.191 Base-Backbone interact. energy: -1.761 local terms energy: -224.786997 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -59.430 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -945.504795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.504795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.304795 (E_RNA) where: Base-Base interactions energy: -529.651 where: short stacking energy: -204.891 Base-Backbone interact. energy: -0.453 local terms energy: -246.200554 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -976.447530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.447530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.647530 (E_RNA) where: Base-Base interactions energy: -555.190 where: short stacking energy: -230.130 Base-Backbone interact. energy: -2.114 local terms energy: -246.343544 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -60.089 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -921.731528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.731528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.931528 (E_RNA) where: Base-Base interactions energy: -525.518 where: short stacking energy: -214.552 Base-Backbone interact. energy: -1.153 local terms energy: -231.260786 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -902.401506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.401506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.001506 (E_RNA) where: Base-Base interactions energy: -519.876 where: short stacking energy: -211.596 Base-Backbone interact. energy: -1.330 local terms energy: -213.795042 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1158.938590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.938590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.738590 (E_RNA) where: Base-Base interactions energy: -686.903 where: short stacking energy: -285.600 Base-Backbone interact. energy: -4.327 local terms energy: -298.508466 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -91.237 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1122.791628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.791628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.391628 (E_RNA) where: Base-Base interactions energy: -682.421 where: short stacking energy: -276.983 Base-Backbone interact. energy: -1.148 local terms energy: -271.822263 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -79.400 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1157.459862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.459862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.659862 (E_RNA) where: Base-Base interactions energy: -694.346 where: short stacking energy: -288.790 Base-Backbone interact. energy: -1.549 local terms energy: -288.764932 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -90.433 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1082.188250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.188250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.388250 (E_RNA) where: Base-Base interactions energy: -629.044 where: short stacking energy: -256.689 Base-Backbone interact. energy: -1.312 local terms energy: -288.031707 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -78.140 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1020.322187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.322187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.722187 (E_RNA) where: Base-Base interactions energy: -599.073 where: short stacking energy: -256.924 Base-Backbone interact. energy: -1.507 local terms energy: -254.141377 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1001.947996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.947996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.347996 (E_RNA) where: Base-Base interactions energy: -594.046 where: short stacking energy: -235.093 Base-Backbone interact. energy: 0.530 local terms energy: -242.832002 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -58.221 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -968.463379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.463379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.263379 (E_RNA) where: Base-Base interactions energy: -545.038 where: short stacking energy: -226.586 Base-Backbone interact. energy: -1.871 local terms energy: -252.354305 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -925.403333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.403333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.203333 (E_RNA) where: Base-Base interactions energy: -528.956 where: short stacking energy: -210.070 Base-Backbone interact. energy: -0.870 local terms energy: -226.377045 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -909.612470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.612470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.012470 (E_RNA) where: Base-Base interactions energy: -505.052 where: short stacking energy: -214.469 Base-Backbone interact. energy: 4.291 local terms energy: -243.251397 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -63.955 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -870.397249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.397249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.397249 (E_RNA) where: Base-Base interactions energy: -483.134 where: short stacking energy: -189.973 Base-Backbone interact. energy: -0.758 local terms energy: -224.506088 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -53.662 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1155.333494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.333494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.333494 (E_RNA) where: Base-Base interactions energy: -685.968 where: short stacking energy: -287.021 Base-Backbone interact. energy: -0.509 local terms energy: -306.856566 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -88.613 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1151.152695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.152695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.352695 (E_RNA) where: Base-Base interactions energy: -674.290 where: short stacking energy: -279.488 Base-Backbone interact. energy: -1.651 local terms energy: -302.411559 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -83.003 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1097.139527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.139527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.539527 (E_RNA) where: Base-Base interactions energy: -660.076 where: short stacking energy: -259.786 Base-Backbone interact. energy: -1.214 local terms energy: -270.249297 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -56.373 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -76.314 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1093.060747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.060747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.860747 (E_RNA) where: Base-Base interactions energy: -630.448 where: short stacking energy: -282.334 Base-Backbone interact. energy: 0.124 local terms energy: -293.536898 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -78.767 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1024.117812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.117812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.117812 (E_RNA) where: Base-Base interactions energy: -608.253 where: short stacking energy: -238.246 Base-Backbone interact. energy: -0.832 local terms energy: -253.032971 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -64.306 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -969.470926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.470926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.870926 (E_RNA) where: Base-Base interactions energy: -551.425 where: short stacking energy: -238.125 Base-Backbone interact. energy: 0.111 local terms energy: -252.557306 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -968.827827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.827827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.627827 (E_RNA) where: Base-Base interactions energy: -552.927 where: short stacking energy: -213.234 Base-Backbone interact. energy: -0.843 local terms energy: -245.857465 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -914.445575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.445575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.245575 (E_RNA) where: Base-Base interactions energy: -508.519 where: short stacking energy: -201.004 Base-Backbone interact. energy: 2.206 local terms energy: -238.932679 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -897.281467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.281467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.281467 (E_RNA) where: Base-Base interactions energy: -500.446 where: short stacking energy: -202.692 Base-Backbone interact. energy: -1.381 local terms energy: -233.454278 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -853.826722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.826722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.826722 (E_RNA) where: Base-Base interactions energy: -493.996 where: short stacking energy: -200.992 Base-Backbone interact. energy: 2.073 local terms energy: -199.903267 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1163.758535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.758535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.358535 (E_RNA) where: Base-Base interactions energy: -674.088 where: short stacking energy: -286.499 Base-Backbone interact. energy: -1.475 local terms energy: -320.795405 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -62.746 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -89.368 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1150.620715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.620715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.820715 (E_RNA) where: Base-Base interactions energy: -682.385 where: short stacking energy: -288.178 Base-Backbone interact. energy: -2.159 local terms energy: -293.276482 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -57.469 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -81.805 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1123.110424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.110424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.110424 (E_RNA) where: Base-Base interactions energy: -657.136 where: short stacking energy: -271.971 Base-Backbone interact. energy: -1.971 local terms energy: -293.003351 where: bonds (distance) C4'-P energy: -61.306 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -84.611 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1099.783728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.783728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.583728 (E_RNA) where: Base-Base interactions energy: -656.958 where: short stacking energy: -271.092 Base-Backbone interact. energy: -0.961 local terms energy: -272.665103 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -78.393 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1046.170747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.170747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.570747 (E_RNA) where: Base-Base interactions energy: -614.596 where: short stacking energy: -262.026 Base-Backbone interact. energy: -1.426 local terms energy: -264.548891 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -979.018106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.018106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.218106 (E_RNA) where: Base-Base interactions energy: -553.761 where: short stacking energy: -228.804 Base-Backbone interact. energy: -2.320 local terms energy: -259.137287 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -59.152 flat angles P-C4'-P energy: -49.266 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -938.540120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.540120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.940120 (E_RNA) where: Base-Base interactions energy: -528.629 where: short stacking energy: -208.025 Base-Backbone interact. energy: -1.173 local terms energy: -243.138249 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -966.420672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.420672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.420672 (E_RNA) where: Base-Base interactions energy: -554.225 where: short stacking energy: -215.199 Base-Backbone interact. energy: -0.575 local terms energy: -249.621085 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -887.242725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.242725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.242725 (E_RNA) where: Base-Base interactions energy: -487.092 where: short stacking energy: -185.818 Base-Backbone interact. energy: -0.491 local terms energy: -237.659955 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -849.478187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.478187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.278187 (E_RNA) where: Base-Base interactions energy: -477.221 where: short stacking energy: -182.859 Base-Backbone interact. energy: 0.632 local terms energy: -212.689091 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1151.872489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.872489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.272489 (E_RNA) where: Base-Base interactions energy: -677.209 where: short stacking energy: -305.392 Base-Backbone interact. energy: -2.128 local terms energy: -306.935229 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -94.710 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1162.465608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.465608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.665608 (E_RNA) where: Base-Base interactions energy: -694.026 where: short stacking energy: -284.094 Base-Backbone interact. energy: 0.012 local terms energy: -295.651591 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -82.335 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1141.775315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.775315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.575315 (E_RNA) where: Base-Base interactions energy: -668.005 where: short stacking energy: -294.016 Base-Backbone interact. energy: -0.761 local terms energy: -312.808727 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -65.406 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -90.387 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1074.689958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.689958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.489958 (E_RNA) where: Base-Base interactions energy: -632.949 where: short stacking energy: -267.765 Base-Backbone interact. energy: 0.601 local terms energy: -273.142314 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -75.861 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1052.908626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.908626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.308626 (E_RNA) where: Base-Base interactions energy: -607.739 where: short stacking energy: -262.740 Base-Backbone interact. energy: -0.956 local terms energy: -278.613766 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -60.748 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -69.752 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -959.577711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.577711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.977711 (E_RNA) where: Base-Base interactions energy: -577.807 where: short stacking energy: -225.954 Base-Backbone interact. energy: -0.547 local terms energy: -215.623628 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -937.134045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.134045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.734045 (E_RNA) where: Base-Base interactions energy: -536.469 where: short stacking energy: -212.952 Base-Backbone interact. energy: -1.249 local terms energy: -232.016408 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -937.577876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.577876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.777876 (E_RNA) where: Base-Base interactions energy: -534.021 where: short stacking energy: -209.910 Base-Backbone interact. energy: -1.538 local terms energy: -238.219422 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -60.843 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -904.699593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.699593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.699593 (E_RNA) where: Base-Base interactions energy: -498.501 where: short stacking energy: -209.094 Base-Backbone interact. energy: -0.730 local terms energy: -234.469476 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -892.949432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.949432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.349432 (E_RNA) where: Base-Base interactions energy: -514.933 where: short stacking energy: -203.401 Base-Backbone interact. energy: -2.340 local terms energy: -210.076984 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1165.975716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.975716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.375716 (E_RNA) where: Base-Base interactions energy: -684.733 where: short stacking energy: -280.998 Base-Backbone interact. energy: -2.485 local terms energy: -313.157996 where: bonds (distance) C4'-P energy: -61.406 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -85.585 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1165.434885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.434885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.434885 (E_RNA) where: Base-Base interactions energy: -694.384 where: short stacking energy: -292.229 Base-Backbone interact. energy: 0.055 local terms energy: -300.105533 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -69.179 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -88.768 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1113.604436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.604436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.204436 (E_RNA) where: Base-Base interactions energy: -654.883 where: short stacking energy: -278.238 Base-Backbone interact. energy: -1.925 local terms energy: -289.395495 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -62.218 flat angles P-C4'-P energy: -47.010 tors. eta vs tors. theta energy: -85.504 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1092.202140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.202140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.602140 (E_RNA) where: Base-Base interactions energy: -641.452 where: short stacking energy: -288.119 Base-Backbone interact. energy: 2.928 local terms energy: -288.078345 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -89.600 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1021.891397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.891397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.291397 (E_RNA) where: Base-Base interactions energy: -595.468 where: short stacking energy: -247.824 Base-Backbone interact. energy: 0.977 local terms energy: -261.800483 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -67.452 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -963.130037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.130037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.530037 (E_RNA) where: Base-Base interactions energy: -568.633 where: short stacking energy: -232.071 Base-Backbone interact. energy: -0.480 local terms energy: -228.416450 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -55.703 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -955.440788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.440788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.240788 (E_RNA) where: Base-Base interactions energy: -530.666 where: short stacking energy: -223.462 Base-Backbone interact. energy: -0.731 local terms energy: -263.844202 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -70.918 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -944.655749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.655749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.655749 (E_RNA) where: Base-Base interactions energy: -545.519 where: short stacking energy: -229.130 Base-Backbone interact. energy: -1.248 local terms energy: -235.889066 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -892.461165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.461165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.461165 (E_RNA) where: Base-Base interactions energy: -504.046 where: short stacking energy: -206.633 Base-Backbone interact. energy: -1.688 local terms energy: -215.727177 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -898.809339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.809339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.809339 (E_RNA) where: Base-Base interactions energy: -515.801 where: short stacking energy: -207.666 Base-Backbone interact. energy: -0.490 local terms energy: -220.518163 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1154.505267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.505267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.305267 (E_RNA) where: Base-Base interactions energy: -684.455 where: short stacking energy: -291.733 Base-Backbone interact. energy: -0.615 local terms energy: -300.235033 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -86.057 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1173.636324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.636324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.636324 (E_RNA) where: Base-Base interactions energy: -708.185 where: short stacking energy: -289.973 Base-Backbone interact. energy: -0.866 local terms energy: -293.585953 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -84.507 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1105.025364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.025364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.625364 (E_RNA) where: Base-Base interactions energy: -648.608 where: short stacking energy: -285.642 Base-Backbone interact. energy: -0.893 local terms energy: -288.124315 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -80.021 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1093.531621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.531621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.731621 (E_RNA) where: Base-Base interactions energy: -652.651 where: short stacking energy: -273.489 Base-Backbone interact. energy: -0.600 local terms energy: -276.480726 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -84.934 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -998.799391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.799391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.999391 (E_RNA) where: Base-Base interactions energy: -584.116 where: short stacking energy: -237.039 Base-Backbone interact. energy: -1.167 local terms energy: -249.716779 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -995.372393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.372393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.172393 (E_RNA) where: Base-Base interactions energy: -572.122 where: short stacking energy: -241.293 Base-Backbone interact. energy: -1.100 local terms energy: -252.950650 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -947.055399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.055399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.455399 (E_RNA) where: Base-Base interactions energy: -538.702 where: short stacking energy: -224.483 Base-Backbone interact. energy: 2.713 local terms energy: -245.466395 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -55.506 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -968.070701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.070701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.070701 (E_RNA) where: Base-Base interactions energy: -559.465 where: short stacking energy: -230.807 Base-Backbone interact. energy: -1.127 local terms energy: -245.479448 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -912.899314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.899314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.699314 (E_RNA) where: Base-Base interactions energy: -502.793 where: short stacking energy: -211.950 Base-Backbone interact. energy: -0.952 local terms energy: -239.954573 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -883.209938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.209938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.609938 (E_RNA) where: Base-Base interactions energy: -510.346 where: short stacking energy: -205.068 Base-Backbone interact. energy: 0.920 local terms energy: -208.184124 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1183.079365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.079365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.279365 (E_RNA) where: Base-Base interactions energy: -722.162 where: short stacking energy: -293.006 Base-Backbone interact. energy: -1.246 local terms energy: -286.871312 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1146.835814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.835814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.035814 (E_RNA) where: Base-Base interactions energy: -677.191 where: short stacking energy: -294.175 Base-Backbone interact. energy: -2.209 local terms energy: -303.636147 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -67.602 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -86.421 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1134.422188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.422188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.222188 (E_RNA) where: Base-Base interactions energy: -671.162 where: short stacking energy: -274.045 Base-Backbone interact. energy: -0.780 local terms energy: -293.280067 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -84.002 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1092.361980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.361980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.561980 (E_RNA) where: Base-Base interactions energy: -649.099 where: short stacking energy: -272.703 Base-Backbone interact. energy: -1.533 local terms energy: -277.930312 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -79.324 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -985.513658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.513658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.313658 (E_RNA) where: Base-Base interactions energy: -569.989 where: short stacking energy: -230.412 Base-Backbone interact. energy: -0.723 local terms energy: -245.601262 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -976.045449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.045449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.445449 (E_RNA) where: Base-Base interactions energy: -577.154 where: short stacking energy: -227.601 Base-Backbone interact. energy: 0.790 local terms energy: -234.082192 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -963.544911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.544911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.544911 (E_RNA) where: Base-Base interactions energy: -569.693 where: short stacking energy: -229.432 Base-Backbone interact. energy: -3.378 local terms energy: -228.474503 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -61.980 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -916.192168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.192168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.192168 (E_RNA) where: Base-Base interactions energy: -512.943 where: short stacking energy: -196.775 Base-Backbone interact. energy: -1.312 local terms energy: -239.937284 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -934.831114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.831114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.031114 (E_RNA) where: Base-Base interactions energy: -533.849 where: short stacking energy: -215.814 Base-Backbone interact. energy: -0.304 local terms energy: -236.878221 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -861.790505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.790505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.390505 (E_RNA) where: Base-Base interactions energy: -480.593 where: short stacking energy: -196.268 Base-Backbone interact. energy: -0.504 local terms energy: -213.293601 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1186.561857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.561857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.761857 (E_RNA) where: Base-Base interactions energy: -708.015 where: short stacking energy: -295.670 Base-Backbone interact. energy: -1.483 local terms energy: -304.264087 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -66.806 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -85.692 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1139.728553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.728553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.128553 (E_RNA) where: Base-Base interactions energy: -671.676 where: short stacking energy: -296.911 Base-Backbone interact. energy: -1.134 local terms energy: -301.318158 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -92.409 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1113.993470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.993470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.993470 (E_RNA) where: Base-Base interactions energy: -666.395 where: short stacking energy: -277.372 Base-Backbone interact. energy: 2.158 local terms energy: -287.755773 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -84.141 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1088.055563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.055563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.255563 (E_RNA) where: Base-Base interactions energy: -635.325 where: short stacking energy: -267.701 Base-Backbone interact. energy: -0.078 local terms energy: -288.852734 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -64.326 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -78.443 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -995.249664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.249664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.649664 (E_RNA) where: Base-Base interactions energy: -572.119 where: short stacking energy: -241.619 Base-Backbone interact. energy: -0.598 local terms energy: -256.931865 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -986.808392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.808392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.008392 (E_RNA) where: Base-Base interactions energy: -574.703 where: short stacking energy: -235.177 Base-Backbone interact. energy: -1.379 local terms energy: -246.926097 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -965.710969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.710969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.110969 (E_RNA) where: Base-Base interactions energy: -568.375 where: short stacking energy: -245.605 Base-Backbone interact. energy: 1.611 local terms energy: -242.346565 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -66.848 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -934.663908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.663908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.663908 (E_RNA) where: Base-Base interactions energy: -544.268 where: short stacking energy: -221.751 Base-Backbone interact. energy: -0.270 local terms energy: -219.125589 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -883.930083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.930083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.130083 (E_RNA) where: Base-Base interactions energy: -501.296 where: short stacking energy: -199.757 Base-Backbone interact. energy: 3.001 local terms energy: -221.834564 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -60.376 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -896.597777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.597777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.397777 (E_RNA) where: Base-Base interactions energy: -512.910 where: short stacking energy: -198.164 Base-Backbone interact. energy: -1.411 local terms energy: -213.076209 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1166.294631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.294631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.294631 (E_RNA) where: Base-Base interactions energy: -691.103 where: short stacking energy: -284.334 Base-Backbone interact. energy: -2.000 local terms energy: -302.191839 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -84.778 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1140.230415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.230415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.630415 (E_RNA) where: Base-Base interactions energy: -672.069 where: short stacking energy: -298.925 Base-Backbone interact. energy: -0.711 local terms energy: -301.850599 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -94.538 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1127.543478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.543478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.743478 (E_RNA) where: Base-Base interactions energy: -675.971 where: short stacking energy: -276.400 Base-Backbone interact. energy: -2.180 local terms energy: -285.592628 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -81.825 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1102.869557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.869557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.069557 (E_RNA) where: Base-Base interactions energy: -670.954 where: short stacking energy: -278.460 Base-Backbone interact. energy: -2.621 local terms energy: -265.494937 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -78.210 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -994.830121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.830121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.230121 (E_RNA) where: Base-Base interactions energy: -577.478 where: short stacking energy: -246.907 Base-Backbone interact. energy: -0.351 local terms energy: -251.400457 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -994.904835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.904835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.304835 (E_RNA) where: Base-Base interactions energy: -571.693 where: short stacking energy: -239.573 Base-Backbone interact. energy: 0.648 local terms energy: -258.259839 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -933.755118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.755118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.155118 (E_RNA) where: Base-Base interactions energy: -545.549 where: short stacking energy: -217.907 Base-Backbone interact. energy: -0.161 local terms energy: -222.445095 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -57.490 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -930.320654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.320654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.720654 (E_RNA) where: Base-Base interactions energy: -523.140 where: short stacking energy: -211.097 Base-Backbone interact. energy: -1.616 local terms energy: -239.964945 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -915.764083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.764083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.364083 (E_RNA) where: Base-Base interactions energy: -519.495 where: short stacking energy: -226.799 Base-Backbone interact. energy: -0.506 local terms energy: -228.363003 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -57.939 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -863.327461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.327461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.927461 (E_RNA) where: Base-Base interactions energy: -471.454 where: short stacking energy: -182.666 Base-Backbone interact. energy: -0.300 local terms energy: -224.173710 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1170.425490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.425490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.625490 (E_RNA) where: Base-Base interactions energy: -699.096 where: short stacking energy: -291.907 Base-Backbone interact. energy: -1.954 local terms energy: -296.575754 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -91.760 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1146.102299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.102299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.502299 (E_RNA) where: Base-Base interactions energy: -681.477 where: short stacking energy: -299.590 Base-Backbone interact. energy: -0.067 local terms energy: -298.958278 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -86.411 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1114.044744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.044744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.644744 (E_RNA) where: Base-Base interactions energy: -658.297 where: short stacking energy: -273.725 Base-Backbone interact. energy: -1.853 local terms energy: -286.494273 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1112.302209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.302209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.902209 (E_RNA) where: Base-Base interactions energy: -654.445 where: short stacking energy: -264.423 Base-Backbone interact. energy: -1.007 local terms energy: -289.450092 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -81.440 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -999.198976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.198976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.798976 (E_RNA) where: Base-Base interactions energy: -582.844 where: short stacking energy: -236.856 Base-Backbone interact. energy: -0.514 local terms energy: -248.440218 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -988.274345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.274345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.074345 (E_RNA) where: Base-Base interactions energy: -567.492 where: short stacking energy: -233.319 Base-Backbone interact. energy: -1.825 local terms energy: -249.757417 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -960.763089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.763089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.963089 (E_RNA) where: Base-Base interactions energy: -554.336 where: short stacking energy: -231.947 Base-Backbone interact. energy: -1.635 local terms energy: -240.991971 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -924.036472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.036472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.036472 (E_RNA) where: Base-Base interactions energy: -535.481 where: short stacking energy: -207.027 Base-Backbone interact. energy: -0.304 local terms energy: -217.251578 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -921.810889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.810889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.410889 (E_RNA) where: Base-Base interactions energy: -530.814 where: short stacking energy: -212.268 Base-Backbone interact. energy: 1.389 local terms energy: -224.985826 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -874.256950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.256950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.656950 (E_RNA) where: Base-Base interactions energy: -492.402 where: short stacking energy: -204.300 Base-Backbone interact. energy: -0.244 local terms energy: -216.010089 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1157.995193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.995193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.595193 (E_RNA) where: Base-Base interactions energy: -687.571 where: short stacking energy: -275.497 Base-Backbone interact. energy: -1.731 local terms energy: -301.293227 where: bonds (distance) C4'-P energy: -61.128 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1144.815737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.815737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.615737 (E_RNA) where: Base-Base interactions energy: -664.320 where: short stacking energy: -271.480 Base-Backbone interact. energy: -2.210 local terms energy: -309.085958 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -85.723 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1119.794481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.794481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.994481 (E_RNA) where: Base-Base interactions energy: -657.783 where: short stacking energy: -282.734 Base-Backbone interact. energy: -1.250 local terms energy: -287.961456 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -84.184 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1050.631290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.631290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.231290 (E_RNA) where: Base-Base interactions energy: -604.992 where: short stacking energy: -255.831 Base-Backbone interact. energy: -0.189 local terms energy: -287.051245 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -60.056 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1010.405786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.405786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.205786 (E_RNA) where: Base-Base interactions energy: -588.764 where: short stacking energy: -239.201 Base-Backbone interact. energy: 0.572 local terms energy: -253.014183 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1019.062730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.062730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.062730 (E_RNA) where: Base-Base interactions energy: -596.344 where: short stacking energy: -242.094 Base-Backbone interact. energy: -0.622 local terms energy: -260.096771 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -70.376 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -970.870216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.870216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.670216 (E_RNA) where: Base-Base interactions energy: -576.765 where: short stacking energy: -233.557 Base-Backbone interact. energy: -0.321 local terms energy: -233.583508 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -937.273073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.273073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.273073 (E_RNA) where: Base-Base interactions energy: -538.426 where: short stacking energy: -223.326 Base-Backbone interact. energy: -1.683 local terms energy: -235.163571 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -66.286 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -903.812482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.812482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.012482 (E_RNA) where: Base-Base interactions energy: -512.777 where: short stacking energy: -220.090 Base-Backbone interact. energy: -0.094 local terms energy: -218.140817 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -58.305 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -894.325995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.325995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.125995 (E_RNA) where: Base-Base interactions energy: -485.652 where: short stacking energy: -201.936 Base-Backbone interact. energy: -0.058 local terms energy: -239.416108 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -53.028 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1161.095783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.095783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.695783 (E_RNA) where: Base-Base interactions energy: -693.142 where: short stacking energy: -292.775 Base-Backbone interact. energy: -0.624 local terms energy: -299.929650 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -65.195 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -90.041 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1161.608048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.608048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.808048 (E_RNA) where: Base-Base interactions energy: -694.569 where: short stacking energy: -286.454 Base-Backbone interact. energy: 1.187 local terms energy: -295.426021 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -86.248 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1119.836796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.836796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.036796 (E_RNA) where: Base-Base interactions energy: -656.358 where: short stacking energy: -277.330 Base-Backbone interact. energy: -0.763 local terms energy: -289.916002 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -85.178 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1058.611640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.611640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.811640 (E_RNA) where: Base-Base interactions energy: -611.455 where: short stacking energy: -258.830 Base-Backbone interact. energy: 0.043 local terms energy: -283.400228 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -77.734 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1017.791151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.791151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.991151 (E_RNA) where: Base-Base interactions energy: -586.216 where: short stacking energy: -251.566 Base-Backbone interact. energy: 3.287 local terms energy: -262.061575 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -69.312 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1004.621654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.621654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.621654 (E_RNA) where: Base-Base interactions energy: -589.273 where: short stacking energy: -232.208 Base-Backbone interact. energy: -3.316 local terms energy: -250.033008 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -66.288 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -944.545609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.545609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.545609 (E_RNA) where: Base-Base interactions energy: -525.466 where: short stacking energy: -220.607 Base-Backbone interact. energy: -1.354 local terms energy: -255.725358 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -59.706 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -919.797530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.797530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.397530 (E_RNA) where: Base-Base interactions energy: -514.863 where: short stacking energy: -202.798 Base-Backbone interact. energy: -1.415 local terms energy: -236.120318 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -918.544505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.544505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.744505 (E_RNA) where: Base-Base interactions energy: -521.753 where: short stacking energy: -218.061 Base-Backbone interact. energy: -0.286 local terms energy: -232.705363 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -870.072715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.072715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.872715 (E_RNA) where: Base-Base interactions energy: -484.575 where: short stacking energy: -199.434 Base-Backbone interact. energy: 4.794 local terms energy: -221.091709 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1163.940944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.940944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.140944 (E_RNA) where: Base-Base interactions energy: -691.161 where: short stacking energy: -295.431 Base-Backbone interact. energy: 1.532 local terms energy: -301.511716 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -85.069 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1123.037978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.037978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.637978 (E_RNA) where: Base-Base interactions energy: -674.848 where: short stacking energy: -283.457 Base-Backbone interact. energy: -1.543 local terms energy: -279.246687 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -81.069 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1103.544889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.544889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.544889 (E_RNA) where: Base-Base interactions energy: -641.846 where: short stacking energy: -277.112 Base-Backbone interact. energy: -1.083 local terms energy: -289.616449 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -85.025 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1086.821921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.821921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.221921 (E_RNA) where: Base-Base interactions energy: -625.571 where: short stacking energy: -268.186 Base-Backbone interact. energy: -2.201 local terms energy: -293.449438 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -65.440 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -81.566 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1016.108839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.108839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.908839 (E_RNA) where: Base-Base interactions energy: -592.221 where: short stacking energy: -256.903 Base-Backbone interact. energy: -2.236 local terms energy: -261.452021 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -72.446 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -988.500394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.500394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.100394 (E_RNA) where: Base-Base interactions energy: -581.830 where: short stacking energy: -260.586 Base-Backbone interact. energy: -0.953 local terms energy: -238.317496 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -69.000 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -912.328815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.328815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.528815 (E_RNA) where: Base-Base interactions energy: -525.183 where: short stacking energy: -214.173 Base-Backbone interact. energy: -1.608 local terms energy: -221.738393 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -56.508 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -940.913730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.913730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.913730 (E_RNA) where: Base-Base interactions energy: -529.151 where: short stacking energy: -211.323 Base-Backbone interact. energy: 2.823 local terms energy: -252.585757 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -62.244 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -929.223659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.223659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.223659 (E_RNA) where: Base-Base interactions energy: -545.496 where: short stacking energy: -209.075 Base-Backbone interact. energy: -0.153 local terms energy: -221.574415 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -857.933156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.933156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.733156 (E_RNA) where: Base-Base interactions energy: -502.237 where: short stacking energy: -192.731 Base-Backbone interact. energy: -1.898 local terms energy: -184.598003 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1176.591653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.591653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.391653 (E_RNA) where: Base-Base interactions energy: -713.672 where: short stacking energy: -300.196 Base-Backbone interact. energy: 2.706 local terms energy: -296.425313 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -88.881 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1119.584732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.584732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.784732 (E_RNA) where: Base-Base interactions energy: -668.414 where: short stacking energy: -274.974 Base-Backbone interact. energy: 0.392 local terms energy: -287.762542 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -81.248 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1104.865994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.865994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.665994 (E_RNA) where: Base-Base interactions energy: -648.490 where: short stacking energy: -278.503 Base-Backbone interact. energy: -0.930 local terms energy: -286.245987 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -80.588 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1082.353038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.353038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.353038 (E_RNA) where: Base-Base interactions energy: -643.873 where: short stacking energy: -264.766 Base-Backbone interact. energy: -1.125 local terms energy: -275.355236 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -76.371 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -983.416457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.416457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.616457 (E_RNA) where: Base-Base interactions energy: -568.194 where: short stacking energy: -229.800 Base-Backbone interact. energy: -2.538 local terms energy: -248.883786 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1004.587896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.587896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.987896 (E_RNA) where: Base-Base interactions energy: -574.439 where: short stacking energy: -246.045 Base-Backbone interact. energy: -0.214 local terms energy: -264.334291 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -933.857519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.857519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.457519 (E_RNA) where: Base-Base interactions energy: -521.388 where: short stacking energy: -208.862 Base-Backbone interact. energy: -1.007 local terms energy: -244.062657 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -917.404093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.404093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.804093 (E_RNA) where: Base-Base interactions energy: -521.823 where: short stacking energy: -200.585 Base-Backbone interact. energy: 0.442 local terms energy: -230.423407 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -914.456977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.456977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.056977 (E_RNA) where: Base-Base interactions energy: -511.384 where: short stacking energy: -211.229 Base-Backbone interact. energy: -1.345 local terms energy: -243.328293 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -874.492818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.492818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.092818 (E_RNA) where: Base-Base interactions energy: -494.466 where: short stacking energy: -193.852 Base-Backbone interact. energy: -1.466 local terms energy: -211.161581 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1167.878897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.878897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.878897 (E_RNA) where: Base-Base interactions energy: -681.809 where: short stacking energy: -296.445 Base-Backbone interact. energy: -1.380 local terms energy: -313.689943 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -87.252 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1137.357899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.357899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.557899 (E_RNA) where: Base-Base interactions energy: -673.859 where: short stacking energy: -278.236 Base-Backbone interact. energy: 1.827 local terms energy: -301.526029 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -82.679 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1096.211909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.211909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.411909 (E_RNA) where: Base-Base interactions energy: -638.644 where: short stacking energy: -272.025 Base-Backbone interact. energy: -2.228 local terms energy: -282.539863 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -79.422 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1063.099472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.099472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.499472 (E_RNA) where: Base-Base interactions energy: -624.778 where: short stacking energy: -267.790 Base-Backbone interact. energy: -0.208 local terms energy: -272.514140 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -75.489 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1029.549626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.549626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.149626 (E_RNA) where: Base-Base interactions energy: -586.958 where: short stacking energy: -257.437 Base-Backbone interact. energy: -0.134 local terms energy: -275.057208 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -82.910 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -982.784107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.784107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.384107 (E_RNA) where: Base-Base interactions energy: -568.230 where: short stacking energy: -240.228 Base-Backbone interact. energy: 3.198 local terms energy: -250.351572 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -935.691968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.691968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.091968 (E_RNA) where: Base-Base interactions energy: -522.994 where: short stacking energy: -213.870 Base-Backbone interact. energy: -0.913 local terms energy: -246.184866 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -902.757104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.757104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.557104 (E_RNA) where: Base-Base interactions energy: -514.560 where: short stacking energy: -197.887 Base-Backbone interact. energy: 0.450 local terms energy: -219.447289 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -885.137795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.137795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.537795 (E_RNA) where: Base-Base interactions energy: -497.800 where: short stacking energy: -201.716 Base-Backbone interact. energy: -1.619 local terms energy: -220.118212 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -865.381773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.381773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.381773 (E_RNA) where: Base-Base interactions energy: -491.228 where: short stacking energy: -195.548 Base-Backbone interact. energy: -2.317 local terms energy: -200.836745 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1168.488658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.488658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.288658 (E_RNA) where: Base-Base interactions energy: -697.056 where: short stacking energy: -295.631 Base-Backbone interact. energy: -1.221 local terms energy: -301.011240 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -89.950 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1136.204083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.204083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.804083 (E_RNA) where: Base-Base interactions energy: -667.721 where: short stacking energy: -281.730 Base-Backbone interact. energy: -2.679 local terms energy: -298.403352 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -61.628 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -82.260 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1105.023574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.023574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.023574 (E_RNA) where: Base-Base interactions energy: -645.054 where: short stacking energy: -271.261 Base-Backbone interact. energy: -0.216 local terms energy: -288.753455 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -82.382 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1061.056707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.056707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.256707 (E_RNA) where: Base-Base interactions energy: -623.309 where: short stacking energy: -249.083 Base-Backbone interact. energy: -0.743 local terms energy: -273.204327 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -68.043 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1008.588020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.588020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.188020 (E_RNA) where: Base-Base interactions energy: -593.210 where: short stacking energy: -246.421 Base-Backbone interact. energy: 0.916 local terms energy: -248.893883 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -67.888 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -989.659812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.659812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.659812 (E_RNA) where: Base-Base interactions energy: -586.328 where: short stacking energy: -238.708 Base-Backbone interact. energy: -1.920 local terms energy: -239.411640 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -60.665 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -946.552714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.552714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.752714 (E_RNA) where: Base-Base interactions energy: -539.659 where: short stacking energy: -223.674 Base-Backbone interact. energy: -1.331 local terms energy: -241.761740 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -934.896216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.896216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.296216 (E_RNA) where: Base-Base interactions energy: -527.054 where: short stacking energy: -195.351 Base-Backbone interact. energy: -0.948 local terms energy: -241.294480 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -928.755357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.755357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.555357 (E_RNA) where: Base-Base interactions energy: -547.927 where: short stacking energy: -215.227 Base-Backbone interact. energy: -1.339 local terms energy: -210.289583 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -865.371875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.371875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.971875 (E_RNA) where: Base-Base interactions energy: -483.708 where: short stacking energy: -187.449 Base-Backbone interact. energy: -3.378 local terms energy: -210.885757 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1158.885405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.885405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.085405 (E_RNA) where: Base-Base interactions energy: -684.183 where: short stacking energy: -283.110 Base-Backbone interact. energy: -1.077 local terms energy: -300.825256 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -87.054 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1120.195466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.195466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.395466 (E_RNA) where: Base-Base interactions energy: -662.728 where: short stacking energy: -268.837 Base-Backbone interact. energy: -2.137 local terms energy: -291.531267 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1079.326139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.326139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.926139 (E_RNA) where: Base-Base interactions energy: -623.602 where: short stacking energy: -271.430 Base-Backbone interact. energy: -0.511 local terms energy: -287.812643 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -80.517 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1061.031882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.031882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.231882 (E_RNA) where: Base-Base interactions energy: -621.700 where: short stacking energy: -257.775 Base-Backbone interact. energy: -2.330 local terms energy: -264.201119 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -70.676 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1019.159039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.159039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.559039 (E_RNA) where: Base-Base interactions energy: -594.743 where: short stacking energy: -252.232 Base-Backbone interact. energy: -1.391 local terms energy: -257.424622 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -74.781 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1013.732911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.732911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.332911 (E_RNA) where: Base-Base interactions energy: -580.127 where: short stacking energy: -248.764 Base-Backbone interact. energy: -0.912 local terms energy: -265.293648 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -962.150607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.150607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.950607 (E_RNA) where: Base-Base interactions energy: -554.036 where: short stacking energy: -213.260 Base-Backbone interact. energy: -0.911 local terms energy: -238.004023 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -923.296083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.296083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.296083 (E_RNA) where: Base-Base interactions energy: -520.535 where: short stacking energy: -208.159 Base-Backbone interact. energy: -0.093 local terms energy: -231.668455 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -55.243 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -899.048089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.048089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.248089 (E_RNA) where: Base-Base interactions energy: -505.608 where: short stacking energy: -209.683 Base-Backbone interact. energy: -0.133 local terms energy: -229.506734 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -889.257697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.057697 (E_RNA) where: Base-Base interactions energy: -512.428 where: short stacking energy: -201.470 Base-Backbone interact. energy: 0.147 local terms energy: -207.776568 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1175.252719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.252719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.452719 (E_RNA) where: Base-Base interactions energy: -711.852 where: short stacking energy: -294.301 Base-Backbone interact. energy: -1.006 local terms energy: -289.594389 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -77.394 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1126.265162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.265162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.665162 (E_RNA) where: Base-Base interactions energy: -661.812 where: short stacking energy: -280.081 Base-Backbone interact. energy: -2.192 local terms energy: -296.661169 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -81.384 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1060.751395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.751395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.351395 (E_RNA) where: Base-Base interactions energy: -616.515 where: short stacking energy: -246.770 Base-Backbone interact. energy: -1.319 local terms energy: -275.517356 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -68.543 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1061.518032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.518032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.718032 (E_RNA) where: Base-Base interactions energy: -607.575 where: short stacking energy: -254.361 Base-Backbone interact. energy: -2.317 local terms energy: -278.825902 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1012.866394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.866394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.066394 (E_RNA) where: Base-Base interactions energy: -586.845 where: short stacking energy: -248.070 Base-Backbone interact. energy: -0.535 local terms energy: -261.685811 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -73.280 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1003.649592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.649592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.049592 (E_RNA) where: Base-Base interactions energy: -578.595 where: short stacking energy: -238.160 Base-Backbone interact. energy: -1.535 local terms energy: -257.919398 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -946.977250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.977250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.777250 (E_RNA) where: Base-Base interactions energy: -530.304 where: short stacking energy: -219.848 Base-Backbone interact. energy: -1.189 local terms energy: -246.284865 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -911.550798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.550798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.550798 (E_RNA) where: Base-Base interactions energy: -520.029 where: short stacking energy: -203.977 Base-Backbone interact. energy: -0.912 local terms energy: -219.609509 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -889.219322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.219322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.619322 (E_RNA) where: Base-Base interactions energy: -516.545 where: short stacking energy: -188.995 Base-Backbone interact. energy: 3.552 local terms energy: -210.627011 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -879.027495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.027495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.627495 (E_RNA) where: Base-Base interactions energy: -511.134 where: short stacking energy: -199.276 Base-Backbone interact. energy: -0.536 local terms energy: -199.957230 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -57.577 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1169.201456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.201456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.201456 (E_RNA) where: Base-Base interactions energy: -702.315 where: short stacking energy: -288.837 Base-Backbone interact. energy: -0.762 local terms energy: -295.124483 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -83.828 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1123.145888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.145888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.745888 (E_RNA) where: Base-Base interactions energy: -661.089 where: short stacking energy: -267.178 Base-Backbone interact. energy: -1.782 local terms energy: -292.874600 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -62.223 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -79.160 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1095.867752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.867752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.467752 (E_RNA) where: Base-Base interactions energy: -644.595 where: short stacking energy: -274.727 Base-Backbone interact. energy: -1.742 local terms energy: -282.131167 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -79.067 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1046.649430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.649430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.049430 (E_RNA) where: Base-Base interactions energy: -606.022 where: short stacking energy: -241.049 Base-Backbone interact. energy: -0.112 local terms energy: -274.914798 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1000.474841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.474841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.874841 (E_RNA) where: Base-Base interactions energy: -582.098 where: short stacking energy: -237.548 Base-Backbone interact. energy: 2.718 local terms energy: -255.494492 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -72.514 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -968.415377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.415377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.615377 (E_RNA) where: Base-Base interactions energy: -565.800 where: short stacking energy: -221.933 Base-Backbone interact. energy: -1.637 local terms energy: -237.178124 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -58.508 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -967.538273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.538273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.938273 (E_RNA) where: Base-Base interactions energy: -556.278 where: short stacking energy: -237.489 Base-Backbone interact. energy: -0.964 local terms energy: -244.696710 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -910.189079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.189079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.189079 (E_RNA) where: Base-Base interactions energy: -516.474 where: short stacking energy: -218.877 Base-Backbone interact. energy: -1.040 local terms energy: -221.675451 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -916.864518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.864518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.264518 (E_RNA) where: Base-Base interactions energy: -536.076 where: short stacking energy: -214.694 Base-Backbone interact. energy: -0.375 local terms energy: -214.812611 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -877.974470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.974470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.574470 (E_RNA) where: Base-Base interactions energy: -502.235 where: short stacking energy: -195.110 Base-Backbone interact. energy: -0.859 local terms energy: -207.479633 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1166.469971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.469971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.069971 (E_RNA) where: Base-Base interactions energy: -697.833 where: short stacking energy: -279.297 Base-Backbone interact. energy: -1.394 local terms energy: -299.843453 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -66.326 flat angles P-C4'-P energy: -49.927 tors. eta vs tors. theta energy: -83.725 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1125.358433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.358433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.558433 (E_RNA) where: Base-Base interactions energy: -646.856 where: short stacking energy: -276.819 Base-Backbone interact. energy: -2.679 local terms energy: -303.024036 where: bonds (distance) C4'-P energy: -57.827 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -61.062 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -81.382 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1064.818175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.818175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.818175 (E_RNA) where: Base-Base interactions energy: -623.220 where: short stacking energy: -261.025 Base-Backbone interact. energy: 1.780 local terms energy: -272.377746 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -81.512 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1026.168269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.168269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.768269 (E_RNA) where: Base-Base interactions energy: -595.891 where: short stacking energy: -247.091 Base-Backbone interact. energy: -0.360 local terms energy: -262.517200 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -70.428 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1020.973761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.973761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.173761 (E_RNA) where: Base-Base interactions energy: -585.355 where: short stacking energy: -255.696 Base-Backbone interact. energy: -2.387 local terms energy: -269.431638 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -45.464 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -991.342956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.342956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.742956 (E_RNA) where: Base-Base interactions energy: -577.580 where: short stacking energy: -239.156 Base-Backbone interact. energy: -0.932 local terms energy: -247.230806 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -977.988950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.988950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.188950 (E_RNA) where: Base-Base interactions energy: -553.245 where: short stacking energy: -220.402 Base-Backbone interact. energy: -1.865 local terms energy: -250.079582 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -928.622919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.622919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.822919 (E_RNA) where: Base-Base interactions energy: -542.631 where: short stacking energy: -215.141 Base-Backbone interact. energy: -0.443 local terms energy: -221.748344 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -902.406069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.406069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.606069 (E_RNA) where: Base-Base interactions energy: -529.792 where: short stacking energy: -219.726 Base-Backbone interact. energy: -0.423 local terms energy: -208.390520 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -917.418866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.418866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.618866 (E_RNA) where: Base-Base interactions energy: -520.879 where: short stacking energy: -212.163 Base-Backbone interact. energy: 1.058 local terms energy: -242.797195 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1158.850267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.850267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.850267 (E_RNA) where: Base-Base interactions energy: -694.510 where: short stacking energy: -279.969 Base-Backbone interact. energy: -0.454 local terms energy: -292.886858 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -80.309 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1131.053307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.053307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.453307 (E_RNA) where: Base-Base interactions energy: -661.904 where: short stacking energy: -266.726 Base-Backbone interact. energy: -1.448 local terms energy: -302.101000 where: bonds (distance) C4'-P energy: -60.304 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -86.754 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1093.875657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.875657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.075657 (E_RNA) where: Base-Base interactions energy: -633.904 where: short stacking energy: -285.000 Base-Backbone interact. energy: 0.071 local terms energy: -287.242679 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -87.823 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1034.091778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.091778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.091778 (E_RNA) where: Base-Base interactions energy: -588.902 where: short stacking energy: -240.954 Base-Backbone interact. energy: -1.462 local terms energy: -272.727196 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -63.919 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1025.187677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.187677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.387677 (E_RNA) where: Base-Base interactions energy: -602.620 where: short stacking energy: -240.764 Base-Backbone interact. energy: -1.269 local terms energy: -257.498279 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -63.540 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -988.900626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.900626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.100626 (E_RNA) where: Base-Base interactions energy: -569.191 where: short stacking energy: -248.477 Base-Backbone interact. energy: -0.637 local terms energy: -246.273054 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -923.899448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.899448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.699448 (E_RNA) where: Base-Base interactions energy: -535.071 where: short stacking energy: -211.134 Base-Backbone interact. energy: -0.781 local terms energy: -227.847363 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -938.360634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.360634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.560634 (E_RNA) where: Base-Base interactions energy: -527.813 where: short stacking energy: -207.357 Base-Backbone interact. energy: -1.045 local terms energy: -236.702634 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -904.447281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.447281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.247281 (E_RNA) where: Base-Base interactions energy: -501.666 where: short stacking energy: -211.436 Base-Backbone interact. energy: 0.872 local terms energy: -234.453614 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -898.973723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.973723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.573723 (E_RNA) where: Base-Base interactions energy: -501.465 where: short stacking energy: -194.579 Base-Backbone interact. energy: 2.371 local terms energy: -241.479513 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1171.813625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.813625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.013625 (E_RNA) where: Base-Base interactions energy: -696.828 where: short stacking energy: -287.262 Base-Backbone interact. energy: -1.189 local terms energy: -300.996830 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -88.844 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1106.261191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.261191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.061191 (E_RNA) where: Base-Base interactions energy: -644.904 where: short stacking energy: -288.979 Base-Backbone interact. energy: -1.267 local terms energy: -290.890049 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -88.484 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1127.392137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.392137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.792137 (E_RNA) where: Base-Base interactions energy: -668.641 where: short stacking energy: -282.966 Base-Backbone interact. energy: -1.046 local terms energy: -292.104775 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -64.721 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -84.150 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1023.843626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.843626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.043626 (E_RNA) where: Base-Base interactions energy: -603.037 where: short stacking energy: -242.230 Base-Backbone interact. energy: -0.160 local terms energy: -256.846860 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -53.566 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1008.485216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.485216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.685216 (E_RNA) where: Base-Base interactions energy: -585.009 where: short stacking energy: -249.419 Base-Backbone interact. energy: -0.823 local terms energy: -258.852752 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -974.033139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.033139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.433139 (E_RNA) where: Base-Base interactions energy: -575.061 where: short stacking energy: -232.655 Base-Backbone interact. energy: -0.405 local terms energy: -232.967043 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -70.926 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -928.770291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.770291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.770291 (E_RNA) where: Base-Base interactions energy: -537.895 where: short stacking energy: -214.979 Base-Backbone interact. energy: -0.918 local terms energy: -218.956641 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -963.126950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.126950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.126950 (E_RNA) where: Base-Base interactions energy: -567.287 where: short stacking energy: -234.593 Base-Backbone interact. energy: -0.163 local terms energy: -224.677469 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -912.443052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.443052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.643052 (E_RNA) where: Base-Base interactions energy: -524.481 where: short stacking energy: -221.725 Base-Backbone interact. energy: -1.187 local terms energy: -213.975643 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -56.082 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -877.308161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.308161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.708161 (E_RNA) where: Base-Base interactions energy: -483.720 where: short stacking energy: -193.336 Base-Backbone interact. energy: -1.478 local terms energy: -226.510081 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1167.370200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.370200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.570200 (E_RNA) where: Base-Base interactions energy: -678.056 where: short stacking energy: -284.527 Base-Backbone interact. energy: -1.157 local terms energy: -315.357514 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -90.284 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1110.548798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.548798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.348798 (E_RNA) where: Base-Base interactions energy: -644.838 where: short stacking energy: -274.175 Base-Backbone interact. energy: -0.129 local terms energy: -296.381203 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -88.609 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1093.407869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.407869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.807869 (E_RNA) where: Base-Base interactions energy: -653.322 where: short stacking energy: -265.471 Base-Backbone interact. energy: -0.992 local terms energy: -273.493682 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -80.734 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1081.863829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.863829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.063829 (E_RNA) where: Base-Base interactions energy: -636.233 where: short stacking energy: -265.619 Base-Backbone interact. energy: 1.983 local terms energy: -283.814184 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -79.525 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1016.259084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.259084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.459084 (E_RNA) where: Base-Base interactions energy: -602.744 where: short stacking energy: -249.554 Base-Backbone interact. energy: -0.519 local terms energy: -249.196452 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -977.028064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.028064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.028064 (E_RNA) where: Base-Base interactions energy: -569.139 where: short stacking energy: -238.336 Base-Backbone interact. energy: -0.423 local terms energy: -245.465293 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -992.662272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.662272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.462272 (E_RNA) where: Base-Base interactions energy: -570.949 where: short stacking energy: -252.499 Base-Backbone interact. energy: -1.013 local terms energy: -251.499574 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -75.264 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -914.541304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.541304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.741304 (E_RNA) where: Base-Base interactions energy: -522.401 where: short stacking energy: -207.216 Base-Backbone interact. energy: -0.764 local terms energy: -218.575851 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -908.026693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.026693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.826693 (E_RNA) where: Base-Base interactions energy: -529.717 where: short stacking energy: -212.374 Base-Backbone interact. energy: 2.766 local terms energy: -211.876547 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -836.001483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.001483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.801483 (E_RNA) where: Base-Base interactions energy: -476.669 where: short stacking energy: -175.620 Base-Backbone interact. energy: -1.587 local terms energy: -188.545461 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1179.228189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.228189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.228189 (E_RNA) where: Base-Base interactions energy: -688.935 where: short stacking energy: -287.627 Base-Backbone interact. energy: -0.122 local terms energy: -319.171489 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -68.633 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -83.858 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1119.103058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.103058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.303058 (E_RNA) where: Base-Base interactions energy: -638.094 where: short stacking energy: -276.934 Base-Backbone interact. energy: -0.525 local terms energy: -307.684346 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -83.144 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1077.229458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.229458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.829458 (E_RNA) where: Base-Base interactions energy: -642.052 where: short stacking energy: -275.936 Base-Backbone interact. energy: -2.351 local terms energy: -265.426707 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -76.402 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1044.812818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.812818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.612818 (E_RNA) where: Base-Base interactions energy: -607.433 where: short stacking energy: -257.850 Base-Backbone interact. energy: -0.528 local terms energy: -267.651908 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -70.180 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1075.581968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.581968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.181968 (E_RNA) where: Base-Base interactions energy: -625.899 where: short stacking energy: -259.115 Base-Backbone interact. energy: -1.120 local terms energy: -281.162815 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -76.684 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1020.593208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.593208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.593208 (E_RNA) where: Base-Base interactions energy: -614.322 where: short stacking energy: -259.511 Base-Backbone interact. energy: -0.623 local terms energy: -243.648471 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -966.386854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.386854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.186854 (E_RNA) where: Base-Base interactions energy: -556.412 where: short stacking energy: -215.200 Base-Backbone interact. energy: -1.698 local terms energy: -239.077334 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -916.010079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.010079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.010079 (E_RNA) where: Base-Base interactions energy: -522.276 where: short stacking energy: -194.056 Base-Backbone interact. energy: -1.597 local terms energy: -221.136930 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -868.760925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.760925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.560925 (E_RNA) where: Base-Base interactions energy: -501.679 where: short stacking energy: -197.746 Base-Backbone interact. energy: 0.198 local terms energy: -198.079978 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -858.793462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.793462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.793462 (E_RNA) where: Base-Base interactions energy: -478.406 where: short stacking energy: -187.560 Base-Backbone interact. energy: 1.389 local terms energy: -219.776288 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1177.316255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.316255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.116255 (E_RNA) where: Base-Base interactions energy: -703.779 where: short stacking energy: -301.963 Base-Backbone interact. energy: -2.079 local terms energy: -302.258085 where: bonds (distance) C4'-P energy: -57.736 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -91.269 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1098.864372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.864372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.664372 (E_RNA) where: Base-Base interactions energy: -647.055 where: short stacking energy: -271.905 Base-Backbone interact. energy: -0.608 local terms energy: -282.001557 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -80.299 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1085.863771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.863771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.263771 (E_RNA) where: Base-Base interactions energy: -636.603 where: short stacking energy: -275.145 Base-Backbone interact. energy: -1.353 local terms energy: -282.307554 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -78.584 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1026.006707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.006707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.806707 (E_RNA) where: Base-Base interactions energy: -585.994 where: short stacking energy: -238.070 Base-Backbone interact. energy: -1.193 local terms energy: -269.620072 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -65.748 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1012.676101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.676101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.876101 (E_RNA) where: Base-Base interactions energy: -590.460 where: short stacking energy: -251.771 Base-Backbone interact. energy: -2.351 local terms energy: -256.065684 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -68.282 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1039.827557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.827557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.227557 (E_RNA) where: Base-Base interactions energy: -626.454 where: short stacking energy: -244.967 Base-Backbone interact. energy: -1.386 local terms energy: -246.386889 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -939.550544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.550544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.550544 (E_RNA) where: Base-Base interactions energy: -537.073 where: short stacking energy: -210.445 Base-Backbone interact. energy: -0.554 local terms energy: -239.923980 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -904.005562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.005562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.405562 (E_RNA) where: Base-Base interactions energy: -520.299 where: short stacking energy: -211.824 Base-Backbone interact. energy: -0.165 local terms energy: -217.940654 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -887.368141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.368141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.168141 (E_RNA) where: Base-Base interactions energy: -520.295 where: short stacking energy: -194.080 Base-Backbone interact. energy: -0.758 local terms energy: -206.115789 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -859.090167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.090167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.490167 (E_RNA) where: Base-Base interactions energy: -499.763 where: short stacking energy: -193.073 Base-Backbone interact. energy: 2.156 local terms energy: -195.882984 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1157.292288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.292288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.292288 (E_RNA) where: Base-Base interactions energy: -693.692 where: short stacking energy: -288.675 Base-Backbone interact. energy: 0.583 local terms energy: -293.184064 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -87.472 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1127.761335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.761335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.561335 (E_RNA) where: Base-Base interactions energy: -661.692 where: short stacking energy: -278.437 Base-Backbone interact. energy: -1.730 local terms energy: -295.139097 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -77.966 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1075.836917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.836917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.036917 (E_RNA) where: Base-Base interactions energy: -648.001 where: short stacking energy: -267.315 Base-Backbone interact. energy: 2.509 local terms energy: -266.545438 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -69.751 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1034.984250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.984250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.984250 (E_RNA) where: Base-Base interactions energy: -588.352 where: short stacking energy: -245.592 Base-Backbone interact. energy: -0.598 local terms energy: -275.034585 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -68.433 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1009.979801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.979801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.979801 (E_RNA) where: Base-Base interactions energy: -574.368 where: short stacking energy: -250.371 Base-Backbone interact. energy: -0.776 local terms energy: -263.836001 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -66.001 Dist. restrs. and SS energy: -171.000 (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: 441 Temperature: 1.150000 Total energy: -1042.673783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.673783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.273783 (E_RNA) where: Base-Base interactions energy: -600.481 where: short stacking energy: -248.431 Base-Backbone interact. energy: -0.807 local terms energy: -273.985419 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -74.311 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -962.692568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.692568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.492568 (E_RNA) where: Base-Base interactions energy: -545.744 where: short stacking energy: -225.041 Base-Backbone interact. energy: -1.779 local terms energy: -245.969853 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -899.344780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.344780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.944780 (E_RNA) where: Base-Base interactions energy: -524.266 where: short stacking energy: -189.348 Base-Backbone interact. energy: -1.153 local terms energy: -215.525836 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -898.191508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.191508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.991508 (E_RNA) where: Base-Base interactions energy: -502.130 where: short stacking energy: -203.293 Base-Backbone interact. energy: -1.107 local terms energy: -225.753806 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -67.368 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -800.994384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.994384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.594384 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -171.721 Base-Backbone interact. energy: 0.809 local terms energy: -202.724708 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1163.763705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.763705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.763705 (E_RNA) where: Base-Base interactions energy: -699.685 where: short stacking energy: -286.885 Base-Backbone interact. energy: -1.467 local terms energy: -291.612340 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -83.387 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1126.090734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.090734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.890734 (E_RNA) where: Base-Base interactions energy: -659.632 where: short stacking energy: -278.698 Base-Backbone interact. energy: -0.601 local terms energy: -296.657017 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -64.838 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -81.107 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1111.152949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.152949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.152949 (E_RNA) where: Base-Base interactions energy: -658.842 where: short stacking energy: -282.183 Base-Backbone interact. energy: 0.880 local terms energy: -291.191188 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -81.561 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1077.026414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.026414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.426414 (E_RNA) where: Base-Base interactions energy: -635.398 where: short stacking energy: -256.885 Base-Backbone interact. energy: -1.659 local terms energy: -274.369212 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -46.662 tors. eta vs tors. theta energy: -74.686 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1023.849900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.849900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.049900 (E_RNA) where: Base-Base interactions energy: -612.494 where: short stacking energy: -254.657 Base-Backbone interact. energy: -1.084 local terms energy: -246.472137 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -991.463498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.463498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.263498 (E_RNA) where: Base-Base interactions energy: -556.458 where: short stacking energy: -236.575 Base-Backbone interact. energy: -0.967 local terms energy: -264.838441 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -62.851 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -937.839229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.839229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.039229 (E_RNA) where: Base-Base interactions energy: -530.325 where: short stacking energy: -208.696 Base-Backbone interact. energy: 0.260 local terms energy: -234.974565 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -900.934865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.934865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.534865 (E_RNA) where: Base-Base interactions energy: -508.581 where: short stacking energy: -202.701 Base-Backbone interact. energy: -1.294 local terms energy: -223.660323 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -925.302531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.302531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.702531 (E_RNA) where: Base-Base interactions energy: -532.687 where: short stacking energy: -215.186 Base-Backbone interact. energy: -0.743 local terms energy: -226.272096 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -57.801 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -820.800787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.800787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.600787 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -168.468 Base-Backbone interact. energy: 1.224 local terms energy: -217.688396 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1168.157668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.157668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.957668 (E_RNA) where: Base-Base interactions energy: -696.897 where: short stacking energy: -284.191 Base-Backbone interact. energy: -1.484 local terms energy: -300.576813 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1113.531901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.531901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.931901 (E_RNA) where: Base-Base interactions energy: -672.069 where: short stacking energy: -282.541 Base-Backbone interact. energy: -0.314 local terms energy: -275.549325 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1108.265612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.265612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.265612 (E_RNA) where: Base-Base interactions energy: -663.632 where: short stacking energy: -257.450 Base-Backbone interact. energy: -0.359 local terms energy: -282.274781 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -73.596 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1063.494589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.494589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.094589 (E_RNA) where: Base-Base interactions energy: -620.822 where: short stacking energy: -235.498 Base-Backbone interact. energy: 1.450 local terms energy: -276.722441 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1016.418309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.418309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.618309 (E_RNA) where: Base-Base interactions energy: -609.899 where: short stacking energy: -255.140 Base-Backbone interact. energy: -0.601 local terms energy: -242.117771 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1016.480925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.480925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.480925 (E_RNA) where: Base-Base interactions energy: -590.003 where: short stacking energy: -249.919 Base-Backbone interact. energy: -0.474 local terms energy: -255.004323 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -67.733 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -936.977741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.977741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.777741 (E_RNA) where: Base-Base interactions energy: -518.472 where: short stacking energy: -214.429 Base-Backbone interact. energy: -0.593 local terms energy: -248.712683 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -897.499312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.499312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.099312 (E_RNA) where: Base-Base interactions energy: -519.735 where: short stacking energy: -202.676 Base-Backbone interact. energy: -0.454 local terms energy: -209.909917 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -920.597148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.597148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.597148 (E_RNA) where: Base-Base interactions energy: -512.651 where: short stacking energy: -208.360 Base-Backbone interact. energy: -0.663 local terms energy: -236.283416 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -816.431177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.431177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.031177 (E_RNA) where: Base-Base interactions energy: -464.154 where: short stacking energy: -197.013 Base-Backbone interact. energy: -1.509 local terms energy: -192.368782 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1182.893948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.893948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.093948 (E_RNA) where: Base-Base interactions energy: -699.756 where: short stacking energy: -289.065 Base-Backbone interact. energy: 0.074 local terms energy: -310.412086 where: bonds (distance) C4'-P energy: -60.010 bonds (distance) P-C4' energy: -61.095 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -85.273 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1132.549242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.549242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.149242 (E_RNA) where: Base-Base interactions energy: -672.536 where: short stacking energy: -278.234 Base-Backbone interact. energy: -0.194 local terms energy: -292.419394 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -76.725 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1137.922640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.922640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.522640 (E_RNA) where: Base-Base interactions energy: -681.689 where: short stacking energy: -283.978 Base-Backbone interact. energy: -0.697 local terms energy: -288.136425 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -84.829 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1053.925416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.925416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.325416 (E_RNA) where: Base-Base interactions energy: -623.968 where: short stacking energy: -255.808 Base-Backbone interact. energy: -1.891 local terms energy: -262.466582 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -72.346 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -999.905162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.905162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.905162 (E_RNA) where: Base-Base interactions energy: -567.871 where: short stacking energy: -239.655 Base-Backbone interact. energy: 0.606 local terms energy: -261.640388 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: -171.000 (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: 444 Temperature: 1.150000 Total energy: -1013.747642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.747642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.147642 (E_RNA) where: Base-Base interactions energy: -581.402 where: short stacking energy: -242.682 Base-Backbone interact. energy: -1.839 local terms energy: -264.906722 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -74.478 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -985.753342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.753342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.553342 (E_RNA) where: Base-Base interactions energy: -578.553 where: short stacking energy: -243.464 Base-Backbone interact. energy: -1.142 local terms energy: -236.858906 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -68.096 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -911.763600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.763600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.963600 (E_RNA) where: Base-Base interactions energy: -531.125 where: short stacking energy: -223.145 Base-Backbone interact. energy: -1.898 local terms energy: -214.940995 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -900.173417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.173417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.773417 (E_RNA) where: Base-Base interactions energy: -504.389 where: short stacking energy: -208.228 Base-Backbone interact. energy: -0.060 local terms energy: -228.324530 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -835.423499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.423499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.023499 (E_RNA) where: Base-Base interactions energy: -468.315 where: short stacking energy: -191.547 Base-Backbone interact. energy: 1.409 local terms energy: -201.117641 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1191.662933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.662933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.862933 (E_RNA) where: Base-Base interactions energy: -712.194 where: short stacking energy: -293.355 Base-Backbone interact. energy: -1.688 local terms energy: -304.981425 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -85.291 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1126.419431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.419431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.819431 (E_RNA) where: Base-Base interactions energy: -677.723 where: short stacking energy: -267.013 Base-Backbone interact. energy: -0.321 local terms energy: -282.775262 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -80.368 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1117.300202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.300202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.500202 (E_RNA) where: Base-Base interactions energy: -660.790 where: short stacking energy: -285.551 Base-Backbone interact. energy: -2.185 local terms energy: -290.525163 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -82.114 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1059.005595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.005595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.205595 (E_RNA) where: Base-Base interactions energy: -611.947 where: short stacking energy: -264.542 Base-Backbone interact. energy: 0.819 local terms energy: -284.076654 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -74.438 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -995.134646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.134646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.334646 (E_RNA) where: Base-Base interactions energy: -561.487 where: short stacking energy: -229.017 Base-Backbone interact. energy: 0.119 local terms energy: -260.966385 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -62.084 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -974.530985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.530985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.130985 (E_RNA) where: Base-Base interactions energy: -553.633 where: short stacking energy: -228.490 Base-Backbone interact. energy: -1.301 local terms energy: -252.197219 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -983.191352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.191352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.191352 (E_RNA) where: Base-Base interactions energy: -564.108 where: short stacking energy: -239.223 Base-Backbone interact. energy: 0.505 local terms energy: -248.588172 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -72.253 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -928.128158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.128158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.528158 (E_RNA) where: Base-Base interactions energy: -538.316 where: short stacking energy: -214.459 Base-Backbone interact. energy: -1.032 local terms energy: -232.179958 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -924.025828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.025828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.625828 (E_RNA) where: Base-Base interactions energy: -510.747 where: short stacking energy: -200.989 Base-Backbone interact. energy: -0.597 local terms energy: -245.281111 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -848.110023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.110023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.310023 (E_RNA) where: Base-Base interactions energy: -484.503 where: short stacking energy: -194.355 Base-Backbone interact. energy: 0.659 local terms energy: -200.466658 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1169.571999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.571999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.771999 (E_RNA) where: Base-Base interactions energy: -695.383 where: short stacking energy: -283.353 Base-Backbone interact. energy: -1.261 local terms energy: -300.128135 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -56.970 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -84.008 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1112.495343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.495343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.695343 (E_RNA) where: Base-Base interactions energy: -661.692 where: short stacking energy: -279.007 Base-Backbone interact. energy: -1.407 local terms energy: -285.595930 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1110.159090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.159090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.559090 (E_RNA) where: Base-Base interactions energy: -655.499 where: short stacking energy: -278.328 Base-Backbone interact. energy: -0.626 local terms energy: -288.433871 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -83.232 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1039.472714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.472714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.872714 (E_RNA) where: Base-Base interactions energy: -618.478 where: short stacking energy: -248.275 Base-Backbone interact. energy: 0.697 local terms energy: -256.091384 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1026.792938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.792938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.792938 (E_RNA) where: Base-Base interactions energy: -594.946 where: short stacking energy: -263.987 Base-Backbone interact. energy: -0.668 local terms energy: -269.179374 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -76.152 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -958.257546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.257546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.257546 (E_RNA) where: Base-Base interactions energy: -552.895 where: short stacking energy: -239.064 Base-Backbone interact. energy: 1.418 local terms energy: -235.781222 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -960.817109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.817109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.817109 (E_RNA) where: Base-Base interactions energy: -556.850 where: short stacking energy: -220.461 Base-Backbone interact. energy: -0.440 local terms energy: -241.527628 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -921.369051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.369051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.969051 (E_RNA) where: Base-Base interactions energy: -520.795 where: short stacking energy: -194.909 Base-Backbone interact. energy: -1.638 local terms energy: -240.536041 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -902.022584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.022584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.422584 (E_RNA) where: Base-Base interactions energy: -502.710 where: short stacking energy: -208.755 Base-Backbone interact. energy: -2.524 local terms energy: -231.188242 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -825.989515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.989515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.789515 (E_RNA) where: Base-Base interactions energy: -445.511 where: short stacking energy: -178.963 Base-Backbone interact. energy: -2.562 local terms energy: -208.716448 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1168.723699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.723699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.723699 (E_RNA) where: Base-Base interactions energy: -688.548 where: short stacking energy: -289.197 Base-Backbone interact. energy: 0.573 local terms energy: -309.748804 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -88.483 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1133.274153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.274153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.274153 (E_RNA) where: Base-Base interactions energy: -677.846 where: short stacking energy: -270.401 Base-Backbone interact. energy: -1.881 local terms energy: -282.547205 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -79.748 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1091.941119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.941119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.541119 (E_RNA) where: Base-Base interactions energy: -631.230 where: short stacking energy: -262.776 Base-Backbone interact. energy: -0.870 local terms energy: -292.442003 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -78.221 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1060.031320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.031320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.431320 (E_RNA) where: Base-Base interactions energy: -623.866 where: short stacking energy: -263.858 Base-Backbone interact. energy: -0.614 local terms energy: -269.950839 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -76.037 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -998.166128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.166128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.966128 (E_RNA) where: Base-Base interactions energy: -579.075 where: short stacking energy: -218.760 Base-Backbone interact. energy: -1.628 local terms energy: -257.263310 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -953.257768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.257768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.657768 (E_RNA) where: Base-Base interactions energy: -546.287 where: short stacking energy: -230.366 Base-Backbone interact. energy: -1.622 local terms energy: -239.747966 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -962.539382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.539382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.139382 (E_RNA) where: Base-Base interactions energy: -538.791 where: short stacking energy: -228.473 Base-Backbone interact. energy: 1.522 local terms energy: -257.870242 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -918.362619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.362619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.962619 (E_RNA) where: Base-Base interactions energy: -519.290 where: short stacking energy: -213.541 Base-Backbone interact. energy: 0.741 local terms energy: -232.413800 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -911.885909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.885909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.085909 (E_RNA) where: Base-Base interactions energy: -525.082 where: short stacking energy: -220.213 Base-Backbone interact. energy: -0.362 local terms energy: -222.641883 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -828.927773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.927773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.927773 (E_RNA) where: Base-Base interactions energy: -459.537 where: short stacking energy: -179.738 Base-Backbone interact. energy: 4.763 local terms energy: -212.152959 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1170.704503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.704503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.904503 (E_RNA) where: Base-Base interactions energy: -706.102 where: short stacking energy: -290.890 Base-Backbone interact. energy: -0.491 local terms energy: -291.311493 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -83.568 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1140.954650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.954650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.154650 (E_RNA) where: Base-Base interactions energy: -675.318 where: short stacking energy: -278.190 Base-Backbone interact. energy: 0.611 local terms energy: -293.447344 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -47.850 tors. eta vs tors. theta energy: -79.795 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1086.808064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.808064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.408064 (E_RNA) where: Base-Base interactions energy: -630.762 where: short stacking energy: -261.595 Base-Backbone interact. energy: -1.057 local terms energy: -287.588997 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -77.056 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1065.023057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.023057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.223057 (E_RNA) where: Base-Base interactions energy: -622.288 where: short stacking energy: -268.139 Base-Backbone interact. energy: -0.298 local terms energy: -278.636780 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -84.899 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1028.200934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.200934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.200934 (E_RNA) where: Base-Base interactions energy: -603.455 where: short stacking energy: -240.342 Base-Backbone interact. energy: -1.383 local terms energy: -261.362814 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -72.238 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -956.308612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.308612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.108612 (E_RNA) where: Base-Base interactions energy: -531.432 where: short stacking energy: -215.519 Base-Backbone interact. energy: -1.595 local terms energy: -254.081384 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -938.359503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.359503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.359503 (E_RNA) where: Base-Base interactions energy: -542.451 where: short stacking energy: -219.512 Base-Backbone interact. energy: -0.587 local terms energy: -242.321445 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -917.901376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.901376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.301376 (E_RNA) where: Base-Base interactions energy: -524.231 where: short stacking energy: -221.104 Base-Backbone interact. energy: -1.028 local terms energy: -236.042608 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -908.836446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.836446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.836446 (E_RNA) where: Base-Base interactions energy: -515.642 where: short stacking energy: -199.043 Base-Backbone interact. energy: -0.767 local terms energy: -230.427554 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -839.394502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.394502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.794502 (E_RNA) where: Base-Base interactions energy: -476.850 where: short stacking energy: -190.438 Base-Backbone interact. energy: -0.710 local terms energy: -196.234459 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1164.843212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.843212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.843212 (E_RNA) where: Base-Base interactions energy: -705.773 where: short stacking energy: -281.223 Base-Backbone interact. energy: -0.577 local terms energy: -287.493173 where: bonds (distance) C4'-P energy: -58.305 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -81.537 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1106.184851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.184851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.184851 (E_RNA) where: Base-Base interactions energy: -641.609 where: short stacking energy: -266.714 Base-Backbone interact. energy: 0.049 local terms energy: -293.624810 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1071.330432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.330432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.930432 (E_RNA) where: Base-Base interactions energy: -645.611 where: short stacking energy: -263.411 Base-Backbone interact. energy: -0.774 local terms energy: -257.545608 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1069.220567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.220567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.620567 (E_RNA) where: Base-Base interactions energy: -640.735 where: short stacking energy: -252.835 Base-Backbone interact. energy: -1.987 local terms energy: -260.899507 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -68.477 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1041.353148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.353148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.553148 (E_RNA) where: Base-Base interactions energy: -610.121 where: short stacking energy: -247.690 Base-Backbone interact. energy: 4.176 local terms energy: -271.607546 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -64.847 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -975.379130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.379130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.579130 (E_RNA) where: Base-Base interactions energy: -564.963 where: short stacking energy: -231.775 Base-Backbone interact. energy: -0.732 local terms energy: -245.883616 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -955.435961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.435961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.235961 (E_RNA) where: Base-Base interactions energy: -544.865 where: short stacking energy: -221.164 Base-Backbone interact. energy: 0.242 local terms energy: -241.612552 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -920.076221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.076221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.276221 (E_RNA) where: Base-Base interactions energy: -507.885 where: short stacking energy: -202.167 Base-Backbone interact. energy: -1.624 local terms energy: -237.767412 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -884.883514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.883514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.883514 (E_RNA) where: Base-Base interactions energy: -504.792 where: short stacking energy: -193.790 Base-Backbone interact. energy: -0.667 local terms energy: -217.424748 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -868.154787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.154787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.754787 (E_RNA) where: Base-Base interactions energy: -496.936 where: short stacking energy: -197.698 Base-Backbone interact. energy: 1.213 local terms energy: -205.031154 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1177.424266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.424266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.224266 (E_RNA) where: Base-Base interactions energy: -710.714 where: short stacking energy: -290.467 Base-Backbone interact. energy: -0.987 local terms energy: -296.523523 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -67.292 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -82.339 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1134.630920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.630920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.630920 (E_RNA) where: Base-Base interactions energy: -668.358 where: short stacking energy: -285.032 Base-Backbone interact. energy: -0.472 local terms energy: -294.800590 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -81.967 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1099.986062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.986062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.986062 (E_RNA) where: Base-Base interactions energy: -644.463 where: short stacking energy: -251.138 Base-Backbone interact. energy: -1.906 local terms energy: -291.617096 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1040.144596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.144596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.744596 (E_RNA) where: Base-Base interactions energy: -618.838 where: short stacking energy: -245.058 Base-Backbone interact. energy: -1.033 local terms energy: -252.874546 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -62.943 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -991.424372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.424372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.624372 (E_RNA) where: Base-Base interactions energy: -576.419 where: short stacking energy: -237.336 Base-Backbone interact. energy: -1.294 local terms energy: -249.911459 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1004.887970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.887970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.687970 (E_RNA) where: Base-Base interactions energy: -574.010 where: short stacking energy: -237.266 Base-Backbone interact. energy: -0.683 local terms energy: -269.994271 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -68.794 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -942.618545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.618545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.218545 (E_RNA) where: Base-Base interactions energy: -540.809 where: short stacking energy: -221.598 Base-Backbone interact. energy: -1.885 local terms energy: -232.524141 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -914.442210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.442210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.442210 (E_RNA) where: Base-Base interactions energy: -506.996 where: short stacking energy: -205.280 Base-Backbone interact. energy: -1.447 local terms energy: -243.999276 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -904.645269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.645269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.645269 (E_RNA) where: Base-Base interactions energy: -514.184 where: short stacking energy: -207.369 Base-Backbone interact. energy: -2.473 local terms energy: -216.988643 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -895.675109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.675109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.075109 (E_RNA) where: Base-Base interactions energy: -508.047 where: short stacking energy: -210.599 Base-Backbone interact. energy: -1.056 local terms energy: -220.972348 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1169.175149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.175149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.375149 (E_RNA) where: Base-Base interactions energy: -705.921 where: short stacking energy: -297.015 Base-Backbone interact. energy: -0.899 local terms energy: -289.554677 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -61.524 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -84.977 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1137.710462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.710462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.710462 (E_RNA) where: Base-Base interactions energy: -674.353 where: short stacking energy: -275.574 Base-Backbone interact. energy: 0.127 local terms energy: -292.484595 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -77.949 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1110.237260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.237260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.637260 (E_RNA) where: Base-Base interactions energy: -671.939 where: short stacking energy: -271.062 Base-Backbone interact. energy: -1.440 local terms energy: -271.258096 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -76.791 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1050.284489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.284489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.084489 (E_RNA) where: Base-Base interactions energy: -617.367 where: short stacking energy: -268.509 Base-Backbone interact. energy: 0.136 local terms energy: -272.852967 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1010.770591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.770591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.770591 (E_RNA) where: Base-Base interactions energy: -598.608 where: short stacking energy: -240.058 Base-Backbone interact. energy: -0.692 local terms energy: -249.470758 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -997.445727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.445727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.045727 (E_RNA) where: Base-Base interactions energy: -569.263 where: short stacking energy: -238.988 Base-Backbone interact. energy: -1.222 local terms energy: -259.561286 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -70.974 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -922.898254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.898254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.698254 (E_RNA) where: Base-Base interactions energy: -524.414 where: short stacking energy: -213.498 Base-Backbone interact. energy: -2.062 local terms energy: -236.222256 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -909.289390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.289390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.689390 (E_RNA) where: Base-Base interactions energy: -505.916 where: short stacking energy: -201.451 Base-Backbone interact. energy: -0.846 local terms energy: -236.927393 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -883.331179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.331179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.531179 (E_RNA) where: Base-Base interactions energy: -505.085 where: short stacking energy: -202.257 Base-Backbone interact. energy: 3.547 local terms energy: -217.992621 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -886.914806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.914806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.314806 (E_RNA) where: Base-Base interactions energy: -506.195 where: short stacking energy: -199.247 Base-Backbone interact. energy: -1.820 local terms energy: -213.299703 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1185.500488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.500488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.300488 (E_RNA) where: Base-Base interactions energy: -714.791 where: short stacking energy: -294.251 Base-Backbone interact. energy: -1.273 local terms energy: -300.237268 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -58.941 flat angles C4'-P-C4' energy: -63.228 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -84.423 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1127.494280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.494280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.494280 (E_RNA) where: Base-Base interactions energy: -663.065 where: short stacking energy: -278.893 Base-Backbone interact. energy: -0.951 local terms energy: -292.478429 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -75.914 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1124.570426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.570426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.770426 (E_RNA) where: Base-Base interactions energy: -667.962 where: short stacking energy: -279.319 Base-Backbone interact. energy: 0.155 local terms energy: -292.963651 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -76.434 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1054.128994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.128994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.528994 (E_RNA) where: Base-Base interactions energy: -635.245 where: short stacking energy: -243.605 Base-Backbone interact. energy: 0.338 local terms energy: -253.621841 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -62.903 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1018.704747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.704747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.104747 (E_RNA) where: Base-Base interactions energy: -607.433 where: short stacking energy: -234.578 Base-Backbone interact. energy: -1.022 local terms energy: -244.650064 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -69.845 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1013.955415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.955415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.355415 (E_RNA) where: Base-Base interactions energy: -580.028 where: short stacking energy: -263.747 Base-Backbone interact. energy: -1.002 local terms energy: -267.326358 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -60.717 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -74.537 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -944.631445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.631445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.031445 (E_RNA) where: Base-Base interactions energy: -512.398 where: short stacking energy: -210.341 Base-Backbone interact. energy: -1.396 local terms energy: -265.237010 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -946.822614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.822614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.622614 (E_RNA) where: Base-Base interactions energy: -545.775 where: short stacking energy: -240.006 Base-Backbone interact. energy: -1.858 local terms energy: -229.989582 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -884.983512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.983512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.983512 (E_RNA) where: Base-Base interactions energy: -483.384 where: short stacking energy: -197.360 Base-Backbone interact. energy: -1.361 local terms energy: -229.238312 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -54.500 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -852.833958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.833958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.033958 (E_RNA) where: Base-Base interactions energy: -505.878 where: short stacking energy: -194.671 Base-Backbone interact. energy: -1.432 local terms energy: -181.724102 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1188.048554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.048554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.248554 (E_RNA) where: Base-Base interactions energy: -708.348 where: short stacking energy: -299.997 Base-Backbone interact. energy: -2.549 local terms energy: -304.351704 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -87.337 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1121.489456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.489456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.889456 (E_RNA) where: Base-Base interactions energy: -674.316 where: short stacking energy: -286.062 Base-Backbone interact. energy: -0.782 local terms energy: -280.791600 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -78.723 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1100.174088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.174088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.374088 (E_RNA) where: Base-Base interactions energy: -632.203 where: short stacking energy: -263.364 Base-Backbone interact. energy: -1.671 local terms energy: -293.499770 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -75.506 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1063.076652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.076652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.476652 (E_RNA) where: Base-Base interactions energy: -628.378 where: short stacking energy: -261.301 Base-Backbone interact. energy: 3.337 local terms energy: -272.436397 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1022.445470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.445470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.645470 (E_RNA) where: Base-Base interactions energy: -582.345 where: short stacking energy: -244.034 Base-Backbone interact. energy: -1.399 local terms energy: -274.901054 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -984.642121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.642121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.642121 (E_RNA) where: Base-Base interactions energy: -564.592 where: short stacking energy: -238.406 Base-Backbone interact. energy: -0.719 local terms energy: -248.330992 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -72.273 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -956.015786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.015786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.615786 (E_RNA) where: Base-Base interactions energy: -547.734 where: short stacking energy: -221.268 Base-Backbone interact. energy: -0.388 local terms energy: -249.494153 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -935.616532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.616532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.416532 (E_RNA) where: Base-Base interactions energy: -545.078 where: short stacking energy: -224.282 Base-Backbone interact. energy: -0.962 local terms energy: -220.375864 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -60.180 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -56.214 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -911.655514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.655514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.655514 (E_RNA) where: Base-Base interactions energy: -522.707 where: short stacking energy: -224.665 Base-Backbone interact. energy: 2.488 local terms energy: -238.436274 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -848.143524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.143524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.343524 (E_RNA) where: Base-Base interactions energy: -490.585 where: short stacking energy: -191.106 Base-Backbone interact. energy: -2.407 local terms energy: -191.351508 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1161.926633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.926633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.926633 (E_RNA) where: Base-Base interactions energy: -695.906 where: short stacking energy: -287.190 Base-Backbone interact. energy: -1.043 local terms energy: -293.977424 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -79.502 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1123.587103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.587103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.787103 (E_RNA) where: Base-Base interactions energy: -665.946 where: short stacking energy: -279.136 Base-Backbone interact. energy: -0.022 local terms energy: -293.818576 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -79.879 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1110.722794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.722794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.522794 (E_RNA) where: Base-Base interactions energy: -654.509 where: short stacking energy: -266.226 Base-Backbone interact. energy: -1.173 local terms energy: -285.841062 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -77.348 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1073.656862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.656862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.856862 (E_RNA) where: Base-Base interactions energy: -635.078 where: short stacking energy: -268.369 Base-Backbone interact. energy: -0.776 local terms energy: -274.003253 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -81.124 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1008.114436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.114436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.314436 (E_RNA) where: Base-Base interactions energy: -569.252 where: short stacking energy: -246.416 Base-Backbone interact. energy: -0.941 local terms energy: -265.121342 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -69.195 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1028.364430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.364430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.564430 (E_RNA) where: Base-Base interactions energy: -596.901 where: short stacking energy: -245.424 Base-Backbone interact. energy: -1.648 local terms energy: -266.014702 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -967.134138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.134138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.134138 (E_RNA) where: Base-Base interactions energy: -564.146 where: short stacking energy: -231.103 Base-Backbone interact. energy: -0.355 local terms energy: -231.632898 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -922.952866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.952866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.352866 (E_RNA) where: Base-Base interactions energy: -536.020 where: short stacking energy: -208.843 Base-Backbone interact. energy: -2.000 local terms energy: -228.332551 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -59.012 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -906.284149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.284149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.684149 (E_RNA) where: Base-Base interactions energy: -516.685 where: short stacking energy: -222.598 Base-Backbone interact. energy: -0.717 local terms energy: -223.282143 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -58.137 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -879.778566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.778566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.578566 (E_RNA) where: Base-Base interactions energy: -488.224 where: short stacking energy: -188.604 Base-Backbone interact. energy: 4.360 local terms energy: -235.715411 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1176.445694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.445694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.645694 (E_RNA) where: Base-Base interactions energy: -703.618 where: short stacking energy: -283.435 Base-Backbone interact. energy: -2.315 local terms energy: -297.712834 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -82.101 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1131.284455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.284455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.084455 (E_RNA) where: Base-Base interactions energy: -670.790 where: short stacking energy: -276.817 Base-Backbone interact. energy: -0.390 local terms energy: -299.904856 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -82.297 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1102.579018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.579018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.779018 (E_RNA) where: Base-Base interactions energy: -653.536 where: short stacking energy: -274.533 Base-Backbone interact. energy: -1.068 local terms energy: -275.175314 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -78.969 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1030.049903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.049903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.049903 (E_RNA) where: Base-Base interactions energy: -599.100 where: short stacking energy: -261.141 Base-Backbone interact. energy: -0.102 local terms energy: -259.847618 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -64.557 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1036.561592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.561592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.161592 (E_RNA) where: Base-Base interactions energy: -608.979 where: short stacking energy: -253.287 Base-Backbone interact. energy: -0.734 local terms energy: -259.449043 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -58.712 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1001.507728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.507728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.907728 (E_RNA) where: Base-Base interactions energy: -583.130 where: short stacking energy: -228.553 Base-Backbone interact. energy: -0.248 local terms energy: -252.530027 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -957.433673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.433673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.233673 (E_RNA) where: Base-Base interactions energy: -547.624 where: short stacking energy: -242.686 Base-Backbone interact. energy: -0.140 local terms energy: -240.470099 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -897.612421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.612421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.012421 (E_RNA) where: Base-Base interactions energy: -512.851 where: short stacking energy: -215.647 Base-Backbone interact. energy: -0.846 local terms energy: -218.315150 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -928.685710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.685710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.685710 (E_RNA) where: Base-Base interactions energy: -537.478 where: short stacking energy: -206.879 Base-Backbone interact. energy: 0.175 local terms energy: -229.382765 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -866.719469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.719469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.719469 (E_RNA) where: Base-Base interactions energy: -498.362 where: short stacking energy: -220.466 Base-Backbone interact. energy: 0.856 local terms energy: -207.212997 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1130.196277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.196277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.596277 (E_RNA) where: Base-Base interactions energy: -669.692 where: short stacking energy: -271.510 Base-Backbone interact. energy: -2.368 local terms energy: -292.536108 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -78.140 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1149.497391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.497391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.697391 (E_RNA) where: Base-Base interactions energy: -673.430 where: short stacking energy: -280.565 Base-Backbone interact. energy: -1.736 local terms energy: -301.532277 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -60.751 flat angles C4'-P-C4' energy: -63.515 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1105.610600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.610600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.610600 (E_RNA) where: Base-Base interactions energy: -658.042 where: short stacking energy: -286.522 Base-Backbone interact. energy: -1.815 local terms energy: -274.753724 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -79.131 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1037.307836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.307836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.307836 (E_RNA) where: Base-Base interactions energy: -595.031 where: short stacking energy: -245.402 Base-Backbone interact. energy: 0.373 local terms energy: -271.649299 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -80.675 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1036.779711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.779711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.179711 (E_RNA) where: Base-Base interactions energy: -595.703 where: short stacking energy: -253.995 Base-Backbone interact. energy: -1.235 local terms energy: -274.242396 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -74.524 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -956.541126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.541126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.741126 (E_RNA) where: Base-Base interactions energy: -556.689 where: short stacking energy: -211.582 Base-Backbone interact. energy: -0.514 local terms energy: -235.538718 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -943.849674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.849674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.849674 (E_RNA) where: Base-Base interactions energy: -558.051 where: short stacking energy: -229.394 Base-Backbone interact. energy: -1.662 local terms energy: -213.136513 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -913.426365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.426365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.026365 (E_RNA) where: Base-Base interactions energy: -516.199 where: short stacking energy: -202.724 Base-Backbone interact. energy: -2.242 local terms energy: -227.585226 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -57.468 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -905.452295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.452295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.852295 (E_RNA) where: Base-Base interactions energy: -512.935 where: short stacking energy: -208.547 Base-Backbone interact. energy: -1.040 local terms energy: -225.877527 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -885.691620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.691620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.891620 (E_RNA) where: Base-Base interactions energy: -497.013 where: short stacking energy: -202.609 Base-Backbone interact. energy: 2.568 local terms energy: -218.446597 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1143.186519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.186519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.386519 (E_RNA) where: Base-Base interactions energy: -673.599 where: short stacking energy: -285.473 Base-Backbone interact. energy: -0.596 local terms energy: -305.191016 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -84.018 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1157.046019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.046019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.246019 (E_RNA) where: Base-Base interactions energy: -684.413 where: short stacking energy: -294.322 Base-Backbone interact. energy: -1.295 local terms energy: -298.538253 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -64.670 flat angles P-C4'-P energy: -49.343 tors. eta vs tors. theta energy: -86.540 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1097.031091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.031091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.231091 (E_RNA) where: Base-Base interactions energy: -638.576 where: short stacking energy: -257.754 Base-Backbone interact. energy: 0.803 local terms energy: -286.458446 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -77.861 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1057.774526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.774526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.974526 (E_RNA) where: Base-Base interactions energy: -613.215 where: short stacking energy: -261.342 Base-Backbone interact. energy: -0.572 local terms energy: -271.187407 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -72.409 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1061.114455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.114455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.314455 (E_RNA) where: Base-Base interactions energy: -624.803 where: short stacking energy: -259.895 Base-Backbone interact. energy: 1.352 local terms energy: -273.863434 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -973.165876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.165876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.765876 (E_RNA) where: Base-Base interactions energy: -569.287 where: short stacking energy: -250.209 Base-Backbone interact. energy: -1.388 local terms energy: -235.090203 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -68.018 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -964.402936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.402936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.802936 (E_RNA) where: Base-Base interactions energy: -555.928 where: short stacking energy: -216.476 Base-Backbone interact. energy: 0.847 local terms energy: -243.722513 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -951.331837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.331837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.131837 (E_RNA) where: Base-Base interactions energy: -532.053 where: short stacking energy: -235.717 Base-Backbone interact. energy: 0.204 local terms energy: -259.282812 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -906.035841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.035841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.835841 (E_RNA) where: Base-Base interactions energy: -530.205 where: short stacking energy: -212.000 Base-Backbone interact. energy: -1.804 local terms energy: -213.827062 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -887.526968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.526968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.726968 (E_RNA) where: Base-Base interactions energy: -521.372 where: short stacking energy: -192.819 Base-Backbone interact. energy: -1.676 local terms energy: -200.678735 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1151.169163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.169163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.969163 (E_RNA) where: Base-Base interactions energy: -676.013 where: short stacking energy: -296.191 Base-Backbone interact. energy: -1.791 local terms energy: -304.165142 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -88.580 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1123.781897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.781897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.181897 (E_RNA) where: Base-Base interactions energy: -666.532 where: short stacking energy: -280.703 Base-Backbone interact. energy: -1.120 local terms energy: -290.529572 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -65.020 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -81.645 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1108.472968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.472968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.272968 (E_RNA) where: Base-Base interactions energy: -658.263 where: short stacking energy: -265.814 Base-Backbone interact. energy: -0.752 local terms energy: -280.257190 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -78.123 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1056.529698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.529698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.929698 (E_RNA) where: Base-Base interactions energy: -628.825 where: short stacking energy: -256.733 Base-Backbone interact. energy: -0.904 local terms energy: -261.199822 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -71.180 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1026.185247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.185247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.985247 (E_RNA) where: Base-Base interactions energy: -611.260 where: short stacking energy: -252.185 Base-Backbone interact. energy: -3.187 local terms energy: -251.538439 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -61.309 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1007.593398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.593398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.793398 (E_RNA) where: Base-Base interactions energy: -608.936 where: short stacking energy: -270.004 Base-Backbone interact. energy: -1.058 local terms energy: -224.798891 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -953.879814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.879814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.279814 (E_RNA) where: Base-Base interactions energy: -538.340 where: short stacking energy: -217.746 Base-Backbone interact. energy: -0.425 local terms energy: -249.515033 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -56.506 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -921.063249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.063249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.863249 (E_RNA) where: Base-Base interactions energy: -531.512 where: short stacking energy: -219.472 Base-Backbone interact. energy: -2.757 local terms energy: -217.594983 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -887.606904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.606904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.006904 (E_RNA) where: Base-Base interactions energy: -496.888 where: short stacking energy: -206.093 Base-Backbone interact. energy: 2.627 local terms energy: -227.745910 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -869.495747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.495747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.095747 (E_RNA) where: Base-Base interactions energy: -491.452 where: short stacking energy: -191.763 Base-Backbone interact. energy: 0.017 local terms energy: -210.660686 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1145.300811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.300811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.500811 (E_RNA) where: Base-Base interactions energy: -677.322 where: short stacking energy: -287.390 Base-Backbone interact. energy: 0.551 local terms energy: -295.729357 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -86.653 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1106.132308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.132308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.532308 (E_RNA) where: Base-Base interactions energy: -645.574 where: short stacking energy: -267.724 Base-Backbone interact. energy: -1.659 local terms energy: -293.298620 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -63.429 flat angles P-C4'-P energy: -47.231 tors. eta vs tors. theta energy: -73.999 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1115.608917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.608917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.408917 (E_RNA) where: Base-Base interactions energy: -665.193 where: short stacking energy: -257.931 Base-Backbone interact. energy: -1.416 local terms energy: -279.800469 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -76.089 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1056.041670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.041670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.241670 (E_RNA) where: Base-Base interactions energy: -632.291 where: short stacking energy: -268.201 Base-Backbone interact. energy: 0.190 local terms energy: -260.141065 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -66.947 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1021.201127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.201127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.001127 (E_RNA) where: Base-Base interactions energy: -599.638 where: short stacking energy: -255.235 Base-Backbone interact. energy: -0.741 local terms energy: -251.622173 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -63.154 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1018.951838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.951838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.351838 (E_RNA) where: Base-Base interactions energy: -595.527 where: short stacking energy: -251.269 Base-Backbone interact. energy: 0.871 local terms energy: -258.696743 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -73.223 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -932.681719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.681719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.881719 (E_RNA) where: Base-Base interactions energy: -519.026 where: short stacking energy: -212.568 Base-Backbone interact. energy: -4.182 local terms energy: -245.673713 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -958.637433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.637433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.837433 (E_RNA) where: Base-Base interactions energy: -569.536 where: short stacking energy: -218.603 Base-Backbone interact. energy: -0.131 local terms energy: -225.170473 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -909.499829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.499829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.499829 (E_RNA) where: Base-Base interactions energy: -520.671 where: short stacking energy: -218.657 Base-Backbone interact. energy: -0.734 local terms energy: -217.094356 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -872.178161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.178161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.978161 (E_RNA) where: Base-Base interactions energy: -488.782 where: short stacking energy: -195.019 Base-Backbone interact. energy: -2.019 local terms energy: -212.176430 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1152.873063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.873063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.073063 (E_RNA) where: Base-Base interactions energy: -679.575 where: short stacking energy: -286.146 Base-Backbone interact. energy: -1.627 local terms energy: -298.870499 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -85.392 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1116.620149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.620149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.020149 (E_RNA) where: Base-Base interactions energy: -666.002 where: short stacking energy: -277.961 Base-Backbone interact. energy: -0.587 local terms energy: -284.430831 where: bonds (distance) C4'-P energy: -56.525 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -76.306 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1118.758528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.758528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.558528 (E_RNA) where: Base-Base interactions energy: -654.191 where: short stacking energy: -279.404 Base-Backbone interact. energy: -2.129 local terms energy: -293.238324 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -77.998 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1048.537792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.537792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.137792 (E_RNA) where: Base-Base interactions energy: -614.438 where: short stacking energy: -256.370 Base-Backbone interact. energy: 0.803 local terms energy: -267.502913 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -73.067 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1034.888746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.888746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.688746 (E_RNA) where: Base-Base interactions energy: -589.131 where: short stacking energy: -255.127 Base-Backbone interact. energy: -1.061 local terms energy: -275.497051 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -72.955 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -973.129609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.129609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.729609 (E_RNA) where: Base-Base interactions energy: -571.020 where: short stacking energy: -244.055 Base-Backbone interact. energy: -1.653 local terms energy: -233.057347 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -61.360 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -963.775126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.775126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.375126 (E_RNA) where: Base-Base interactions energy: -563.330 where: short stacking energy: -226.980 Base-Backbone interact. energy: -1.021 local terms energy: -232.023979 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -950.414129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.414129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.014129 (E_RNA) where: Base-Base interactions energy: -551.945 where: short stacking energy: -234.622 Base-Backbone interact. energy: -0.807 local terms energy: -230.261931 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -903.325187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.325187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.125187 (E_RNA) where: Base-Base interactions energy: -496.298 where: short stacking energy: -207.643 Base-Backbone interact. energy: -1.977 local terms energy: -235.850123 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -850.369657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.369657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.369657 (E_RNA) where: Base-Base interactions energy: -481.388 where: short stacking energy: -194.836 Base-Backbone interact. energy: 0.731 local terms energy: -198.711945 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1154.064893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.064893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.264893 (E_RNA) where: Base-Base interactions energy: -685.913 where: short stacking energy: -280.611 Base-Backbone interact. energy: -2.560 local terms energy: -292.791820 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -66.577 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -83.698 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1118.103134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.103134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.303134 (E_RNA) where: Base-Base interactions energy: -667.999 where: short stacking energy: -268.148 Base-Backbone interact. energy: -1.783 local terms energy: -275.521474 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1094.520397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.520397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.720397 (E_RNA) where: Base-Base interactions energy: -639.619 where: short stacking energy: -273.218 Base-Backbone interact. energy: 0.562 local terms energy: -291.662980 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1040.579315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.579315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.779315 (E_RNA) where: Base-Base interactions energy: -607.685 where: short stacking energy: -234.602 Base-Backbone interact. energy: -0.792 local terms energy: -268.302923 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1014.802270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.802270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.602270 (E_RNA) where: Base-Base interactions energy: -573.860 where: short stacking energy: -237.912 Base-Backbone interact. energy: -0.554 local terms energy: -271.188711 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -69.454 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -986.985508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.985508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.185508 (E_RNA) where: Base-Base interactions energy: -571.713 where: short stacking energy: -249.604 Base-Backbone interact. energy: -0.655 local terms energy: -250.817387 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -942.288382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.288382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.488382 (E_RNA) where: Base-Base interactions energy: -546.445 where: short stacking energy: -213.616 Base-Backbone interact. energy: -0.961 local terms energy: -231.082224 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -952.953622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.953622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.353622 (E_RNA) where: Base-Base interactions energy: -536.741 where: short stacking energy: -235.150 Base-Backbone interact. energy: 2.431 local terms energy: -253.042933 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -61.840 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -884.081963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.081963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.881963 (E_RNA) where: Base-Base interactions energy: -506.473 where: short stacking energy: -209.247 Base-Backbone interact. energy: -0.413 local terms energy: -207.995958 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -868.345970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.345970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.145970 (E_RNA) where: Base-Base interactions energy: -487.527 where: short stacking energy: -195.820 Base-Backbone interact. energy: 0.399 local terms energy: -212.017753 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1182.647907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.647907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.447907 (E_RNA) where: Base-Base interactions energy: -696.781 where: short stacking energy: -299.224 Base-Backbone interact. energy: -1.985 local terms energy: -314.682604 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -69.586 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -86.825 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1133.701743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.701743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.701743 (E_RNA) where: Base-Base interactions energy: -683.106 where: short stacking energy: -285.295 Base-Backbone interact. energy: -0.437 local terms energy: -279.159023 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1057.008709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.008709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.608709 (E_RNA) where: Base-Base interactions energy: -615.152 where: short stacking energy: -258.331 Base-Backbone interact. energy: 2.440 local terms energy: -276.896488 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -66.258 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1099.764825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.764825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.364825 (E_RNA) where: Base-Base interactions energy: -650.894 where: short stacking energy: -255.092 Base-Backbone interact. energy: -1.637 local terms energy: -279.833318 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -78.392 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1019.406087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.406087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.606087 (E_RNA) where: Base-Base interactions energy: -591.142 where: short stacking energy: -238.436 Base-Backbone interact. energy: -2.385 local terms energy: -253.079439 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -71.873 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -966.371804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.371804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.171804 (E_RNA) where: Base-Base interactions energy: -535.557 where: short stacking energy: -230.727 Base-Backbone interact. energy: -1.197 local terms energy: -269.417757 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -65.216 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -934.901356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.901356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.901356 (E_RNA) where: Base-Base interactions energy: -550.538 where: short stacking energy: -215.778 Base-Backbone interact. energy: 3.840 local terms energy: -217.204045 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -932.257054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.257054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.457054 (E_RNA) where: Base-Base interactions energy: -540.470 where: short stacking energy: -213.194 Base-Backbone interact. energy: -1.160 local terms energy: -226.827113 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -902.467784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.467784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.667784 (E_RNA) where: Base-Base interactions energy: -517.206 where: short stacking energy: -203.486 Base-Backbone interact. energy: -1.801 local terms energy: -219.660720 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -56.124 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -855.725347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.725347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.325347 (E_RNA) where: Base-Base interactions energy: -480.105 where: short stacking energy: -185.772 Base-Backbone interact. energy: -1.026 local terms energy: -207.195229 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1179.746417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.746417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.746417 (E_RNA) where: Base-Base interactions energy: -696.809 where: short stacking energy: -284.305 Base-Backbone interact. energy: -0.597 local terms energy: -311.340694 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -65.959 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -85.284 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1146.565820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.565820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.965820 (E_RNA) where: Base-Base interactions energy: -695.212 where: short stacking energy: -282.088 Base-Backbone interact. energy: -1.618 local terms energy: -284.136085 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -60.970 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -73.428 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1079.090907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.090907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.490907 (E_RNA) where: Base-Base interactions energy: -631.142 where: short stacking energy: -267.579 Base-Backbone interact. energy: -0.320 local terms energy: -282.029492 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1091.473757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.473757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.673757 (E_RNA) where: Base-Base interactions energy: -645.928 where: short stacking energy: -281.298 Base-Backbone interact. energy: -0.673 local terms energy: -281.073075 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -83.888 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1005.740526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.740526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.940526 (E_RNA) where: Base-Base interactions energy: -566.933 where: short stacking energy: -239.155 Base-Backbone interact. energy: -0.305 local terms energy: -265.701892 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -78.448 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -962.100198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.100198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.500198 (E_RNA) where: Base-Base interactions energy: -562.314 where: short stacking energy: -239.441 Base-Backbone interact. energy: -2.697 local terms energy: -231.489437 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -55.853 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -947.429801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.429801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.229801 (E_RNA) where: Base-Base interactions energy: -557.306 where: short stacking energy: -212.762 Base-Backbone interact. energy: 1.833 local terms energy: -231.757083 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -905.670441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.670441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.670441 (E_RNA) where: Base-Base interactions energy: -491.541 where: short stacking energy: -213.804 Base-Backbone interact. energy: -1.003 local terms energy: -251.126768 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -905.821325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.821325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.021325 (E_RNA) where: Base-Base interactions energy: -517.242 where: short stacking energy: -209.737 Base-Backbone interact. energy: -0.987 local terms energy: -223.792080 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -883.507589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.507589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.507589 (E_RNA) where: Base-Base interactions energy: -491.413 where: short stacking energy: -190.575 Base-Backbone interact. energy: -1.074 local terms energy: -220.020299 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1147.098850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.098850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.298850 (E_RNA) where: Base-Base interactions energy: -683.737 where: short stacking energy: -283.301 Base-Backbone interact. energy: -1.786 local terms energy: -288.776160 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -82.831 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1124.071286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.071286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.271286 (E_RNA) where: Base-Base interactions energy: -677.718 where: short stacking energy: -261.995 Base-Backbone interact. energy: -1.632 local terms energy: -271.921339 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -76.701 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1072.137464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.137464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.737464 (E_RNA) where: Base-Base interactions energy: -628.583 where: short stacking energy: -256.191 Base-Backbone interact. energy: -0.385 local terms energy: -275.770114 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1060.367082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.367082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.767082 (E_RNA) where: Base-Base interactions energy: -634.349 where: short stacking energy: -237.975 Base-Backbone interact. energy: -1.730 local terms energy: -258.687419 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -62.962 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -976.418781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.418781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.618781 (E_RNA) where: Base-Base interactions energy: -549.087 where: short stacking energy: -225.875 Base-Backbone interact. energy: -0.977 local terms energy: -262.554661 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -66.067 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -955.308083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.308083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.308083 (E_RNA) where: Base-Base interactions energy: -563.296 where: short stacking energy: -232.493 Base-Backbone interact. energy: -0.810 local terms energy: -220.202107 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -949.541841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.541841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.941841 (E_RNA) where: Base-Base interactions energy: -535.862 where: short stacking energy: -224.899 Base-Backbone interact. energy: 1.589 local terms energy: -249.668919 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -927.932107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.932107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.932107 (E_RNA) where: Base-Base interactions energy: -518.542 where: short stacking energy: -228.228 Base-Backbone interact. energy: -0.645 local terms energy: -237.745338 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: -171.000 (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: 464 Temperature: 1.300000 Total energy: -894.434195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.434195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.034195 (E_RNA) where: Base-Base interactions energy: -528.790 where: short stacking energy: -214.648 Base-Backbone interact. energy: -0.820 local terms energy: -197.423681 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -885.070571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.070571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.270571 (E_RNA) where: Base-Base interactions energy: -482.523 where: short stacking energy: -186.344 Base-Backbone interact. energy: 1.386 local terms energy: -231.133885 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1149.557632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.557632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.557632 (E_RNA) where: Base-Base interactions energy: -693.420 where: short stacking energy: -284.108 Base-Backbone interact. energy: -0.123 local terms energy: -285.014872 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -80.997 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1129.008554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.008554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.008554 (E_RNA) where: Base-Base interactions energy: -680.500 where: short stacking energy: -267.262 Base-Backbone interact. energy: 0.078 local terms energy: -277.586513 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -84.272 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1067.925023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.925023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.525023 (E_RNA) where: Base-Base interactions energy: -603.059 where: short stacking energy: -270.063 Base-Backbone interact. energy: -1.183 local terms energy: -296.283006 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -81.157 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1059.404393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.404393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.404393 (E_RNA) where: Base-Base interactions energy: -643.953 where: short stacking energy: -254.030 Base-Backbone interact. energy: -0.263 local terms energy: -253.188126 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -66.892 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -983.339376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.339376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.939376 (E_RNA) where: Base-Base interactions energy: -552.811 where: short stacking energy: -219.578 Base-Backbone interact. energy: -0.643 local terms energy: -262.485790 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -58.958 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -969.817129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.817129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.017129 (E_RNA) where: Base-Base interactions energy: -550.306 where: short stacking energy: -237.768 Base-Backbone interact. energy: -0.475 local terms energy: -246.235852 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -943.672883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.672883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.872883 (E_RNA) where: Base-Base interactions energy: -529.094 where: short stacking energy: -217.453 Base-Backbone interact. energy: -1.899 local terms energy: -239.879975 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -919.791226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.791226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.791226 (E_RNA) where: Base-Base interactions energy: -527.332 where: short stacking energy: -203.337 Base-Backbone interact. energy: -1.382 local terms energy: -229.076627 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -907.731290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.731290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.331290 (E_RNA) where: Base-Base interactions energy: -515.943 where: short stacking energy: -195.042 Base-Backbone interact. energy: -1.066 local terms energy: -223.322421 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -884.501178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.501178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.301178 (E_RNA) where: Base-Base interactions energy: -496.977 where: short stacking energy: -203.158 Base-Backbone interact. energy: -0.144 local terms energy: -218.180797 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -57.365 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1167.992513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.992513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.992513 (E_RNA) where: Base-Base interactions energy: -711.582 where: short stacking energy: -291.044 Base-Backbone interact. energy: -2.054 local terms energy: -283.356622 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -84.720 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1151.095831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.095831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.295831 (E_RNA) where: Base-Base interactions energy: -663.364 where: short stacking energy: -274.018 Base-Backbone interact. energy: -1.100 local terms energy: -313.831856 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -86.255 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1087.563240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.563240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.763240 (E_RNA) where: Base-Base interactions energy: -649.465 where: short stacking energy: -278.120 Base-Backbone interact. energy: -1.064 local terms energy: -273.234806 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -75.410 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1061.449187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.449187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.849187 (E_RNA) where: Base-Base interactions energy: -612.278 where: short stacking energy: -252.020 Base-Backbone interact. energy: -1.358 local terms energy: -282.213285 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1013.633770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.633770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.833770 (E_RNA) where: Base-Base interactions energy: -574.280 where: short stacking energy: -229.800 Base-Backbone interact. energy: -2.559 local terms energy: -272.994426 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -969.909357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.909357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.909357 (E_RNA) where: Base-Base interactions energy: -545.328 where: short stacking energy: -227.370 Base-Backbone interact. energy: 4.379 local terms energy: -257.959828 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -66.849 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -968.875289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.875289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.475289 (E_RNA) where: Base-Base interactions energy: -553.586 where: short stacking energy: -223.769 Base-Backbone interact. energy: -0.020 local terms energy: -247.869977 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -57.468 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -938.873238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.873238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.073238 (E_RNA) where: Base-Base interactions energy: -537.119 where: short stacking energy: -215.150 Base-Backbone interact. energy: 1.888 local terms energy: -239.842255 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -60.856 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -906.783691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.383691 (E_RNA) where: Base-Base interactions energy: -521.858 where: short stacking energy: -205.306 Base-Backbone interact. energy: -1.243 local terms energy: -216.283253 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -880.938809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.938809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.538809 (E_RNA) where: Base-Base interactions energy: -518.512 where: short stacking energy: -206.433 Base-Backbone interact. energy: -0.275 local terms energy: -194.752639 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1162.667789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.667789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.667789 (E_RNA) where: Base-Base interactions energy: -703.529 where: short stacking energy: -302.541 Base-Backbone interact. energy: -2.446 local terms energy: -285.692346 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -62.201 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -80.292 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1125.746425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.746425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.546425 (E_RNA) where: Base-Base interactions energy: -662.427 where: short stacking energy: -277.924 Base-Backbone interact. energy: -1.307 local terms energy: -292.812516 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -77.721 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1088.603031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.603031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.203031 (E_RNA) where: Base-Base interactions energy: -632.708 where: short stacking energy: -266.785 Base-Backbone interact. energy: -0.905 local terms energy: -287.589935 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1078.648711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.648711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.048711 (E_RNA) where: Base-Base interactions energy: -640.639 where: short stacking energy: -246.321 Base-Backbone interact. energy: -0.286 local terms energy: -272.124415 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1002.876981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.876981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.076981 (E_RNA) where: Base-Base interactions energy: -577.404 where: short stacking energy: -222.505 Base-Backbone interact. energy: -1.173 local terms energy: -260.500174 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -982.539774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.539774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.339774 (E_RNA) where: Base-Base interactions energy: -568.656 where: short stacking energy: -241.359 Base-Backbone interact. energy: 1.496 local terms energy: -246.179885 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -951.218061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.218061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.018061 (E_RNA) where: Base-Base interactions energy: -521.906 where: short stacking energy: -226.783 Base-Backbone interact. energy: 0.473 local terms energy: -260.584735 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -915.967067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.967067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.167067 (E_RNA) where: Base-Base interactions energy: -514.423 where: short stacking energy: -206.897 Base-Backbone interact. energy: 0.200 local terms energy: -237.943626 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -894.812944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.812944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.212944 (E_RNA) where: Base-Base interactions energy: -519.639 where: short stacking energy: -216.303 Base-Backbone interact. energy: -0.349 local terms energy: -218.224405 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -56.229 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -878.104476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.104476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.904476 (E_RNA) where: Base-Base interactions energy: -489.448 where: short stacking energy: -208.362 Base-Backbone interact. energy: -1.704 local terms energy: -217.753093 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -55.599 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1172.303578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.303578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.503578 (E_RNA) where: Base-Base interactions energy: -694.195 where: short stacking energy: -298.112 Base-Backbone interact. energy: -1.661 local terms energy: -303.647347 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -84.306 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1136.139613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.139613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.339613 (E_RNA) where: Base-Base interactions energy: -668.943 where: short stacking energy: -274.313 Base-Backbone interact. energy: -0.499 local terms energy: -293.896898 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -60.760 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -78.471 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1095.890867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.890867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.290867 (E_RNA) where: Base-Base interactions energy: -646.338 where: short stacking energy: -258.775 Base-Backbone interact. energy: -0.910 local terms energy: -283.043616 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -74.793 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1058.019512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.019512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.219512 (E_RNA) where: Base-Base interactions energy: -633.532 where: short stacking energy: -250.309 Base-Backbone interact. energy: 0.470 local terms energy: -252.157850 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1003.450005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.450005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.050005 (E_RNA) where: Base-Base interactions energy: -584.651 where: short stacking energy: -247.041 Base-Backbone interact. energy: 3.796 local terms energy: -255.194347 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -62.598 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -984.307374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.307374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.107374 (E_RNA) where: Base-Base interactions energy: -571.701 where: short stacking energy: -230.590 Base-Backbone interact. energy: -0.818 local terms energy: -242.588142 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -949.546728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.546728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.146728 (E_RNA) where: Base-Base interactions energy: -551.540 where: short stacking energy: -239.516 Base-Backbone interact. energy: 0.119 local terms energy: -230.726066 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -937.998042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.998042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.798042 (E_RNA) where: Base-Base interactions energy: -551.488 where: short stacking energy: -218.421 Base-Backbone interact. energy: -0.546 local terms energy: -225.764548 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -906.685989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.685989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.085989 (E_RNA) where: Base-Base interactions energy: -520.014 where: short stacking energy: -221.745 Base-Backbone interact. energy: -0.602 local terms energy: -220.469758 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -59.152 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -861.960126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.960126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.560126 (E_RNA) where: Base-Base interactions energy: -489.686 where: short stacking energy: -194.347 Base-Backbone interact. energy: -1.198 local terms energy: -212.676656 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1165.212742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.212742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.812742 (E_RNA) where: Base-Base interactions energy: -700.146 where: short stacking energy: -290.292 Base-Backbone interact. energy: -1.831 local terms energy: -295.835179 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -82.896 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1133.206420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.206420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.006420 (E_RNA) where: Base-Base interactions energy: -666.628 where: short stacking energy: -288.347 Base-Backbone interact. energy: -4.684 local terms energy: -292.694319 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -76.599 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1113.625396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.625396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.825396 (E_RNA) where: Base-Base interactions energy: -660.490 where: short stacking energy: -284.188 Base-Backbone interact. energy: -1.403 local terms energy: -287.932986 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -80.813 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1080.812187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.812187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.612187 (E_RNA) where: Base-Base interactions energy: -642.819 where: short stacking energy: -263.051 Base-Backbone interact. energy: 0.457 local terms energy: -269.250439 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -74.535 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1022.161759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.161759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.161759 (E_RNA) where: Base-Base interactions energy: -584.468 where: short stacking energy: -237.827 Base-Backbone interact. energy: 0.148 local terms energy: -275.841590 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -997.891857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.891857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.891857 (E_RNA) where: Base-Base interactions energy: -565.665 where: short stacking energy: -247.812 Base-Backbone interact. energy: -1.005 local terms energy: -260.221684 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -964.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.364543 (E_RNA) where: Base-Base interactions energy: -551.919 where: short stacking energy: -228.575 Base-Backbone interact. energy: -0.108 local terms energy: -245.337623 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -940.093137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.093137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.693137 (E_RNA) where: Base-Base interactions energy: -531.327 where: short stacking energy: -205.078 Base-Backbone interact. energy: -1.523 local terms energy: -239.843032 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -907.857426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.857426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.057426 (E_RNA) where: Base-Base interactions energy: -520.694 where: short stacking energy: -202.676 Base-Backbone interact. energy: 2.345 local terms energy: -225.708915 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -51.769 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -897.574580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.574580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.574580 (E_RNA) where: Base-Base interactions energy: -539.762 where: short stacking energy: -210.158 Base-Backbone interact. energy: -1.261 local terms energy: -194.551737 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1165.890792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.890792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.090792 (E_RNA) where: Base-Base interactions energy: -699.162 where: short stacking energy: -279.591 Base-Backbone interact. energy: -0.876 local terms energy: -293.053000 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1144.206215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.206215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.806215 (E_RNA) where: Base-Base interactions energy: -673.336 where: short stacking energy: -289.267 Base-Backbone interact. energy: -2.178 local terms energy: -301.292178 where: bonds (distance) C4'-P energy: -62.096 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -68.204 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -87.733 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1109.405014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.405014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.005014 (E_RNA) where: Base-Base interactions energy: -666.173 where: short stacking energy: -278.144 Base-Backbone interact. energy: -1.017 local terms energy: -274.814991 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -79.956 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1065.101510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.101510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.301510 (E_RNA) where: Base-Base interactions energy: -615.489 where: short stacking energy: -244.933 Base-Backbone interact. energy: -0.104 local terms energy: -276.708773 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1031.041048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.041048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.241048 (E_RNA) where: Base-Base interactions energy: -599.081 where: short stacking energy: -273.030 Base-Backbone interact. energy: -1.506 local terms energy: -266.654259 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -980.248067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.248067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.448067 (E_RNA) where: Base-Base interactions energy: -564.450 where: short stacking energy: -241.360 Base-Backbone interact. energy: -0.322 local terms energy: -251.676706 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -942.732821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.732821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.732821 (E_RNA) where: Base-Base interactions energy: -526.374 where: short stacking energy: -212.292 Base-Backbone interact. energy: -0.499 local terms energy: -244.859000 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -930.507548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.507548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.907548 (E_RNA) where: Base-Base interactions energy: -540.004 where: short stacking energy: -226.822 Base-Backbone interact. energy: -0.964 local terms energy: -223.939012 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -902.617273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.617273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.217273 (E_RNA) where: Base-Base interactions energy: -516.974 where: short stacking energy: -215.522 Base-Backbone interact. energy: -0.943 local terms energy: -217.299930 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -901.683331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.683331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.283331 (E_RNA) where: Base-Base interactions energy: -514.827 where: short stacking energy: -226.019 Base-Backbone interact. energy: -1.485 local terms energy: -235.971640 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1157.202158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.202158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.402158 (E_RNA) where: Base-Base interactions energy: -701.533 where: short stacking energy: -285.663 Base-Backbone interact. energy: -1.537 local terms energy: -281.331696 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -81.600 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1112.782999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.782999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.182999 (E_RNA) where: Base-Base interactions energy: -666.158 where: short stacking energy: -268.622 Base-Backbone interact. energy: -1.198 local terms energy: -279.827125 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -85.227 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1114.577018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.577018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.377018 (E_RNA) where: Base-Base interactions energy: -678.669 where: short stacking energy: -279.203 Base-Backbone interact. energy: -1.731 local terms energy: -264.977520 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1032.200792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.200792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.400792 (E_RNA) where: Base-Base interactions energy: -622.909 where: short stacking energy: -263.957 Base-Backbone interact. energy: -1.685 local terms energy: -243.806821 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1038.554073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.554073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.354073 (E_RNA) where: Base-Base interactions energy: -605.754 where: short stacking energy: -241.571 Base-Backbone interact. energy: -0.374 local terms energy: -263.226500 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -65.272 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -979.368038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.368038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.768038 (E_RNA) where: Base-Base interactions energy: -568.999 where: short stacking energy: -233.438 Base-Backbone interact. energy: -1.409 local terms energy: -243.359706 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -954.079282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.079282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.479282 (E_RNA) where: Base-Base interactions energy: -536.060 where: short stacking energy: -212.677 Base-Backbone interact. energy: -0.527 local terms energy: -251.891798 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -917.324199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.324199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.324199 (E_RNA) where: Base-Base interactions energy: -529.065 where: short stacking energy: -216.514 Base-Backbone interact. energy: -1.770 local terms energy: -224.489536 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -887.713366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.713366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.313366 (E_RNA) where: Base-Base interactions energy: -498.075 where: short stacking energy: -196.783 Base-Backbone interact. energy: 0.098 local terms energy: -222.336493 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -896.237852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.237852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.037852 (E_RNA) where: Base-Base interactions energy: -510.925 where: short stacking energy: -212.000 Base-Backbone interact. energy: -1.186 local terms energy: -223.927455 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1159.386853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.386853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.586853 (E_RNA) where: Base-Base interactions energy: -682.833 where: short stacking energy: -274.891 Base-Backbone interact. energy: -1.187 local terms energy: -302.566478 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -66.096 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -82.190 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1124.642535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.642535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.242535 (E_RNA) where: Base-Base interactions energy: -658.312 where: short stacking energy: -268.202 Base-Backbone interact. energy: -0.916 local terms energy: -298.013574 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -66.637 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -78.075 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1095.378495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.378495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.578495 (E_RNA) where: Base-Base interactions energy: -651.989 where: short stacking energy: -284.841 Base-Backbone interact. energy: 0.527 local terms energy: -280.117164 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -87.427 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1091.235946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.235946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.035946 (E_RNA) where: Base-Base interactions energy: -633.582 where: short stacking energy: -256.722 Base-Backbone interact. energy: -1.160 local terms energy: -287.293894 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -80.231 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1017.465626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.465626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.465626 (E_RNA) where: Base-Base interactions energy: -577.831 where: short stacking energy: -239.326 Base-Backbone interact. energy: -1.180 local terms energy: -267.454173 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -65.277 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -971.577274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.577274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.977274 (E_RNA) where: Base-Base interactions energy: -567.338 where: short stacking energy: -240.063 Base-Backbone interact. energy: 0.411 local terms energy: -239.050006 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -970.253776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.253776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.253776 (E_RNA) where: Base-Base interactions energy: -563.542 where: short stacking energy: -220.160 Base-Backbone interact. energy: -0.799 local terms energy: -243.912391 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -945.933017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.933017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.733017 (E_RNA) where: Base-Base interactions energy: -539.494 where: short stacking energy: -208.296 Base-Backbone interact. energy: 1.029 local terms energy: -247.268099 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -897.345974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.345974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.145974 (E_RNA) where: Base-Base interactions energy: -521.925 where: short stacking energy: -196.431 Base-Backbone interact. energy: -0.479 local terms energy: -214.742321 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -879.197698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.197698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.397698 (E_RNA) where: Base-Base interactions energy: -495.477 where: short stacking energy: -191.619 Base-Backbone interact. energy: -1.172 local terms energy: -218.749464 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1160.258501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.258501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.258501 (E_RNA) where: Base-Base interactions energy: -695.454 where: short stacking energy: -274.940 Base-Backbone interact. energy: -0.364 local terms energy: -293.440347 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -68.386 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1130.520327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.520327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.920327 (E_RNA) where: Base-Base interactions energy: -675.760 where: short stacking energy: -285.739 Base-Backbone interact. energy: -0.765 local terms energy: -288.395305 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -61.365 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1089.899957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.899957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.299957 (E_RNA) where: Base-Base interactions energy: -651.906 where: short stacking energy: -270.199 Base-Backbone interact. energy: -0.507 local terms energy: -271.886930 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -87.416 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1095.929933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.929933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.729933 (E_RNA) where: Base-Base interactions energy: -646.228 where: short stacking energy: -275.294 Base-Backbone interact. energy: -1.752 local terms energy: -278.749957 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -61.029 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -84.944 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1018.139424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.139424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.339424 (E_RNA) where: Base-Base interactions energy: -594.658 where: short stacking energy: -239.207 Base-Backbone interact. energy: -1.347 local terms energy: -249.334132 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -66.439 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -967.359288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.359288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.559288 (E_RNA) where: Base-Base interactions energy: -541.347 where: short stacking energy: -228.913 Base-Backbone interact. energy: -1.521 local terms energy: -260.691759 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -60.472 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -920.967371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.967371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.967371 (E_RNA) where: Base-Base interactions energy: -513.934 where: short stacking energy: -197.681 Base-Backbone interact. energy: 0.284 local terms energy: -245.317182 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -918.846113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.846113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.046113 (E_RNA) where: Base-Base interactions energy: -511.619 where: short stacking energy: -198.583 Base-Backbone interact. energy: -1.392 local terms energy: -233.035061 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -919.010268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.010268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.210268 (E_RNA) where: Base-Base interactions energy: -519.409 where: short stacking energy: -217.006 Base-Backbone interact. energy: 1.447 local terms energy: -237.247966 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -57.628 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -896.171604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.171604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.171604 (E_RNA) where: Base-Base interactions energy: -522.793 where: short stacking energy: -205.721 Base-Backbone interact. energy: -0.156 local terms energy: -211.222332 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1164.935906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.935906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.935906 (E_RNA) where: Base-Base interactions energy: -699.194 where: short stacking energy: -289.656 Base-Backbone interact. energy: -1.742 local terms energy: -292.999179 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -65.354 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -79.917 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1124.767817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.767817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.967817 (E_RNA) where: Base-Base interactions energy: -667.531 where: short stacking energy: -275.691 Base-Backbone interact. energy: -1.074 local terms energy: -292.362876 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -85.911 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1121.701950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.701950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.701950 (E_RNA) where: Base-Base interactions energy: -660.300 where: short stacking energy: -274.274 Base-Backbone interact. energy: -0.397 local terms energy: -290.005008 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -79.823 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1077.622820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.622820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.222820 (E_RNA) where: Base-Base interactions energy: -635.001 where: short stacking energy: -266.039 Base-Backbone interact. energy: -0.410 local terms energy: -274.812374 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -80.814 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -985.871125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.871125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.271125 (E_RNA) where: Base-Base interactions energy: -565.866 where: short stacking energy: -237.339 Base-Backbone interact. energy: -0.823 local terms energy: -253.582583 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1012.750593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.750593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.750593 (E_RNA) where: Base-Base interactions energy: -583.034 where: short stacking energy: -239.189 Base-Backbone interact. energy: -0.483 local terms energy: -258.233890 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -70.600 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -934.358064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.358064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.158064 (E_RNA) where: Base-Base interactions energy: -519.705 where: short stacking energy: -216.498 Base-Backbone interact. energy: 1.291 local terms energy: -246.743690 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -914.354507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.354507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.154507 (E_RNA) where: Base-Base interactions energy: -527.197 where: short stacking energy: -219.593 Base-Backbone interact. energy: 5.748 local terms energy: -223.704775 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -931.859382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.859382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.259382 (E_RNA) where: Base-Base interactions energy: -527.662 where: short stacking energy: -217.000 Base-Backbone interact. energy: 1.258 local terms energy: -239.855132 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -906.486902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.486902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.886902 (E_RNA) where: Base-Base interactions energy: -513.000 where: short stacking energy: -201.768 Base-Backbone interact. energy: -0.970 local terms energy: -235.916744 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1162.875114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.875114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.875114 (E_RNA) where: Base-Base interactions energy: -695.615 where: short stacking energy: -269.342 Base-Backbone interact. energy: -1.519 local terms energy: -294.740839 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1110.683123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.683123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.683123 (E_RNA) where: Base-Base interactions energy: -638.373 where: short stacking energy: -279.199 Base-Backbone interact. energy: -1.407 local terms energy: -299.903908 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -86.836 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1102.059952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.059952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.659952 (E_RNA) where: Base-Base interactions energy: -644.448 where: short stacking energy: -260.091 Base-Backbone interact. energy: -1.722 local terms energy: -288.490702 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -63.218 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -79.409 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1035.430311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.430311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.230311 (E_RNA) where: Base-Base interactions energy: -597.775 where: short stacking energy: -254.268 Base-Backbone interact. energy: -0.721 local terms energy: -276.734986 where: bonds (distance) C4'-P energy: -60.043 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -73.517 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1019.633336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.633336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.633336 (E_RNA) where: Base-Base interactions energy: -580.600 where: short stacking energy: -233.548 Base-Backbone interact. energy: 0.459 local terms energy: -277.492875 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1012.197231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.197231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.397231 (E_RNA) where: Base-Base interactions energy: -588.269 where: short stacking energy: -241.719 Base-Backbone interact. energy: -0.767 local terms energy: -259.360656 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -934.833082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.833082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.033082 (E_RNA) where: Base-Base interactions energy: -530.766 where: short stacking energy: -203.818 Base-Backbone interact. energy: -1.169 local terms energy: -239.097324 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -928.525515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.525515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.925515 (E_RNA) where: Base-Base interactions energy: -540.850 where: short stacking energy: -212.863 Base-Backbone interact. energy: -0.692 local terms energy: -221.383611 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -909.598157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.598157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.198157 (E_RNA) where: Base-Base interactions energy: -508.375 where: short stacking energy: -221.857 Base-Backbone interact. energy: 0.682 local terms energy: -234.505926 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -926.099378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.099378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.699378 (E_RNA) where: Base-Base interactions energy: -525.990 where: short stacking energy: -207.895 Base-Backbone interact. energy: -1.795 local terms energy: -230.914042 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1159.094880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.094880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.694880 (E_RNA) where: Base-Base interactions energy: -692.999 where: short stacking energy: -284.859 Base-Backbone interact. energy: -2.242 local terms energy: -296.454445 where: bonds (distance) C4'-P energy: -60.177 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -79.779 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1125.362176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.362176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.562176 (E_RNA) where: Base-Base interactions energy: -651.617 where: short stacking energy: -278.457 Base-Backbone interact. energy: -0.906 local terms energy: -300.039534 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -77.519 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1094.511147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.511147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.511147 (E_RNA) where: Base-Base interactions energy: -637.300 where: short stacking energy: -263.194 Base-Backbone interact. energy: -0.615 local terms energy: -294.595935 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -76.999 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1045.546496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.546496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.746496 (E_RNA) where: Base-Base interactions energy: -600.431 where: short stacking energy: -259.585 Base-Backbone interact. energy: -1.296 local terms energy: -280.018845 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -72.484 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1040.638290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.638290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.638290 (E_RNA) where: Base-Base interactions energy: -602.520 where: short stacking energy: -250.329 Base-Backbone interact. energy: -0.940 local terms energy: -266.178030 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -981.654069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.654069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.254069 (E_RNA) where: Base-Base interactions energy: -557.232 where: short stacking energy: -226.300 Base-Backbone interact. energy: 1.288 local terms energy: -258.309948 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -64.334 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -966.667281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.667281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.067281 (E_RNA) where: Base-Base interactions energy: -560.734 where: short stacking energy: -214.922 Base-Backbone interact. energy: -0.412 local terms energy: -239.921665 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -936.843128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.843128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.243128 (E_RNA) where: Base-Base interactions energy: -530.279 where: short stacking energy: -214.260 Base-Backbone interact. energy: -0.638 local terms energy: -240.326795 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -934.010015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.010015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.410015 (E_RNA) where: Base-Base interactions energy: -531.248 where: short stacking energy: -204.544 Base-Backbone interact. energy: 0.144 local terms energy: -237.305431 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -871.667397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.667397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.867397 (E_RNA) where: Base-Base interactions energy: -495.178 where: short stacking energy: -198.751 Base-Backbone interact. energy: -1.385 local terms energy: -211.304338 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1170.628919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.628919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.628919 (E_RNA) where: Base-Base interactions energy: -706.416 where: short stacking energy: -289.831 Base-Backbone interact. energy: -2.118 local terms energy: -291.094849 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -57.598 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -79.447 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1105.523464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.523464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.923464 (E_RNA) where: Base-Base interactions energy: -649.774 where: short stacking energy: -269.316 Base-Backbone interact. energy: -1.361 local terms energy: -288.789361 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -82.802 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1112.335010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.335010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.535010 (E_RNA) where: Base-Base interactions energy: -649.596 where: short stacking energy: -276.533 Base-Backbone interact. energy: -0.824 local terms energy: -289.115573 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -48.358 tors. eta vs tors. theta energy: -77.724 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1077.845369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.845369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.045369 (E_RNA) where: Base-Base interactions energy: -626.867 where: short stacking energy: -257.600 Base-Backbone interact. energy: 0.433 local terms energy: -278.611500 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -72.428 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1024.976567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.976567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.776567 (E_RNA) where: Base-Base interactions energy: -594.422 where: short stacking energy: -235.565 Base-Backbone interact. energy: -0.744 local terms energy: -269.611306 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -982.989671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.989671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.189671 (E_RNA) where: Base-Base interactions energy: -548.384 where: short stacking energy: -223.135 Base-Backbone interact. energy: 0.590 local terms energy: -262.395225 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -60.812 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -980.450986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.450986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.050986 (E_RNA) where: Base-Base interactions energy: -555.135 where: short stacking energy: -240.052 Base-Backbone interact. energy: 0.324 local terms energy: -267.239679 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -70.547 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -929.454349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.454349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.254349 (E_RNA) where: Base-Base interactions energy: -528.590 where: short stacking energy: -218.209 Base-Backbone interact. energy: 0.655 local terms energy: -241.318731 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -897.870177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.870177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.070177 (E_RNA) where: Base-Base interactions energy: -525.131 where: short stacking energy: -200.360 Base-Backbone interact. energy: -1.439 local terms energy: -207.499964 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -901.685858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.685858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.885858 (E_RNA) where: Base-Base interactions energy: -507.428 where: short stacking energy: -216.135 Base-Backbone interact. energy: -0.721 local terms energy: -220.737584 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1156.487201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.487201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.687201 (E_RNA) where: Base-Base interactions energy: -685.238 where: short stacking energy: -290.270 Base-Backbone interact. energy: -0.109 local terms energy: -298.340589 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -78.430 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1119.385518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.385518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.785518 (E_RNA) where: Base-Base interactions energy: -667.487 where: short stacking energy: -293.086 Base-Backbone interact. energy: -0.956 local terms energy: -285.342552 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -78.452 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1075.163270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.163270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.963270 (E_RNA) where: Base-Base interactions energy: -639.817 where: short stacking energy: -251.534 Base-Backbone interact. energy: -1.234 local terms energy: -264.912681 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -61.868 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1063.866309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.866309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.866309 (E_RNA) where: Base-Base interactions energy: -618.589 where: short stacking energy: -259.366 Base-Backbone interact. energy: -0.148 local terms energy: -274.128816 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -71.718 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1007.516327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.516327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.316327 (E_RNA) where: Base-Base interactions energy: -588.764 where: short stacking energy: -231.442 Base-Backbone interact. energy: -0.486 local terms energy: -258.065627 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1011.640663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.640663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.840663 (E_RNA) where: Base-Base interactions energy: -605.284 where: short stacking energy: -248.096 Base-Backbone interact. energy: -1.278 local terms energy: -232.279464 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -69.361 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -994.629303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.629303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.629303 (E_RNA) where: Base-Base interactions energy: -576.735 where: short stacking energy: -226.568 Base-Backbone interact. energy: -0.572 local terms energy: -255.321827 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -944.244433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.244433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.244433 (E_RNA) where: Base-Base interactions energy: -549.952 where: short stacking energy: -228.964 Base-Backbone interact. energy: -1.006 local terms energy: -231.285965 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -901.211286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.211286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.011286 (E_RNA) where: Base-Base interactions energy: -518.677 where: short stacking energy: -204.942 Base-Backbone interact. energy: -0.549 local terms energy: -212.785873 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -855.144015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.144015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.544015 (E_RNA) where: Base-Base interactions energy: -495.494 where: short stacking energy: -198.664 Base-Backbone interact. energy: 2.891 local terms energy: -196.940203 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1147.551540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.551540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.751540 (E_RNA) where: Base-Base interactions energy: -684.752 where: short stacking energy: -279.551 Base-Backbone interact. energy: -1.097 local terms energy: -288.902586 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -81.700 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1119.233649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.233649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.633649 (E_RNA) where: Base-Base interactions energy: -665.764 where: short stacking energy: -278.683 Base-Backbone interact. energy: -1.520 local terms energy: -286.350046 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -81.451 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1051.139701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.139701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.139701 (E_RNA) where: Base-Base interactions energy: -599.401 where: short stacking energy: -253.420 Base-Backbone interact. energy: 0.127 local terms energy: -280.866533 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1073.255561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.255561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.255561 (E_RNA) where: Base-Base interactions energy: -617.658 where: short stacking energy: -269.665 Base-Backbone interact. energy: -2.030 local terms energy: -282.567109 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -51.829 tors. eta vs tors. theta energy: -83.995 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1013.230687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.230687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.230687 (E_RNA) where: Base-Base interactions energy: -583.433 where: short stacking energy: -243.605 Base-Backbone interact. energy: -0.617 local terms energy: -258.180474 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -995.394196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.394196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.594196 (E_RNA) where: Base-Base interactions energy: -552.841 where: short stacking energy: -228.681 Base-Backbone interact. energy: -0.303 local terms energy: -269.450154 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -48.796 tors. eta vs tors. theta energy: -62.891 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -964.965961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.965961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.965961 (E_RNA) where: Base-Base interactions energy: -554.246 where: short stacking energy: -214.542 Base-Backbone interact. energy: -1.333 local terms energy: -247.386504 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -69.464 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -914.352869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.352869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.152869 (E_RNA) where: Base-Base interactions energy: -517.433 where: short stacking energy: -215.076 Base-Backbone interact. energy: -2.301 local terms energy: -225.418860 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -58.409 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -891.319701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.319701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.919701 (E_RNA) where: Base-Base interactions energy: -503.191 where: short stacking energy: -187.161 Base-Backbone interact. energy: 0.124 local terms energy: -220.852658 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -868.352592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.352592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.552592 (E_RNA) where: Base-Base interactions energy: -491.800 where: short stacking energy: -190.950 Base-Backbone interact. energy: 0.732 local terms energy: -213.484375 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1152.229141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.229141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.229141 (E_RNA) where: Base-Base interactions energy: -683.530 where: short stacking energy: -270.648 Base-Backbone interact. energy: -1.037 local terms energy: -296.661846 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -78.698 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1133.501770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.501770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.101770 (E_RNA) where: Base-Base interactions energy: -661.799 where: short stacking energy: -264.716 Base-Backbone interact. energy: -0.905 local terms energy: -303.397952 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -86.947 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1095.983847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.983847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.183847 (E_RNA) where: Base-Base interactions energy: -637.488 where: short stacking energy: -274.758 Base-Backbone interact. energy: -1.971 local terms energy: -283.725498 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -86.206 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1056.813289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.813289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.413289 (E_RNA) where: Base-Base interactions energy: -617.862 where: short stacking energy: -250.196 Base-Backbone interact. energy: -1.369 local terms energy: -270.182397 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -70.719 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1010.388079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.388079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.988079 (E_RNA) where: Base-Base interactions energy: -570.707 where: short stacking energy: -246.317 Base-Backbone interact. energy: -0.704 local terms energy: -271.577113 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -72.893 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1010.068179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.068179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.868179 (E_RNA) where: Base-Base interactions energy: -583.008 where: short stacking energy: -235.199 Base-Backbone interact. energy: 0.427 local terms energy: -267.286812 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -58.010 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -71.010 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -925.655801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.655801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.855801 (E_RNA) where: Base-Base interactions energy: -511.425 where: short stacking energy: -210.780 Base-Backbone interact. energy: 1.335 local terms energy: -242.765992 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -922.121489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.121489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.721489 (E_RNA) where: Base-Base interactions energy: -501.557 where: short stacking energy: -201.584 Base-Backbone interact. energy: -0.993 local terms energy: -252.171657 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -909.678027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.678027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.278027 (E_RNA) where: Base-Base interactions energy: -510.659 where: short stacking energy: -204.611 Base-Backbone interact. energy: -0.970 local terms energy: -230.649593 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -871.194101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.194101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.594101 (E_RNA) where: Base-Base interactions energy: -515.780 where: short stacking energy: -201.782 Base-Backbone interact. energy: -0.571 local terms energy: -189.243278 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1160.106336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.106336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.106336 (E_RNA) where: Base-Base interactions energy: -682.046 where: short stacking energy: -281.072 Base-Backbone interact. energy: -1.341 local terms energy: -305.719581 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -59.418 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -78.565 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1106.433952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.433952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.233952 (E_RNA) where: Base-Base interactions energy: -652.597 where: short stacking energy: -277.246 Base-Backbone interact. energy: -1.349 local terms energy: -283.288113 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -82.500 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1116.756281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.756281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.156281 (E_RNA) where: Base-Base interactions energy: -667.034 where: short stacking energy: -277.117 Base-Backbone interact. energy: -1.498 local terms energy: -282.624038 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1079.885060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.885060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.285060 (E_RNA) where: Base-Base interactions energy: -632.598 where: short stacking energy: -259.991 Base-Backbone interact. energy: -2.388 local terms energy: -279.298989 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -77.898 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1001.076474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.076474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.876474 (E_RNA) where: Base-Base interactions energy: -586.299 where: short stacking energy: -259.618 Base-Backbone interact. energy: -1.498 local terms energy: -244.078977 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1028.898992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.898992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.498992 (E_RNA) where: Base-Base interactions energy: -592.875 where: short stacking energy: -242.717 Base-Backbone interact. energy: 0.670 local terms energy: -269.294517 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -67.077 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -946.022243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.022243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.622243 (E_RNA) where: Base-Base interactions energy: -511.722 where: short stacking energy: -220.555 Base-Backbone interact. energy: -0.568 local terms energy: -266.332500 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -932.154050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.154050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.154050 (E_RNA) where: Base-Base interactions energy: -519.156 where: short stacking energy: -208.254 Base-Backbone interact. energy: -1.195 local terms energy: -249.803500 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -65.799 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -895.550415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.550415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.350415 (E_RNA) where: Base-Base interactions energy: -503.759 where: short stacking energy: -202.034 Base-Backbone interact. energy: 2.205 local terms energy: -233.795862 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -879.569226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.569226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.569226 (E_RNA) where: Base-Base interactions energy: -513.194 where: short stacking energy: -202.728 Base-Backbone interact. energy: 0.664 local terms energy: -196.039748 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1168.548799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.548799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.548799 (E_RNA) where: Base-Base interactions energy: -685.043 where: short stacking energy: -283.659 Base-Backbone interact. energy: -2.733 local terms energy: -309.773072 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -84.097 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1137.100528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.100528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.300528 (E_RNA) where: Base-Base interactions energy: -685.011 where: short stacking energy: -282.679 Base-Backbone interact. energy: -0.554 local terms energy: -278.735610 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -82.036 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1101.915960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.915960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.315960 (E_RNA) where: Base-Base interactions energy: -636.810 where: short stacking energy: -271.083 Base-Backbone interact. energy: -2.220 local terms energy: -297.286482 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -50.111 tors. eta vs tors. theta energy: -83.564 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1036.293811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.293811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.893811 (E_RNA) where: Base-Base interactions energy: -605.360 where: short stacking energy: -253.288 Base-Backbone interact. energy: -1.792 local terms energy: -261.741572 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1033.808942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.808942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.808942 (E_RNA) where: Base-Base interactions energy: -606.175 where: short stacking energy: -237.627 Base-Backbone interact. energy: -1.007 local terms energy: -255.626912 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -997.624254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.624254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.824254 (E_RNA) where: Base-Base interactions energy: -586.659 where: short stacking energy: -241.990 Base-Backbone interact. energy: -0.447 local terms energy: -246.717958 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -70.900 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -931.089947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.089947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.289947 (E_RNA) where: Base-Base interactions energy: -525.699 where: short stacking energy: -226.444 Base-Backbone interact. energy: -0.243 local terms energy: -241.348031 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -910.291769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.291769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.091769 (E_RNA) where: Base-Base interactions energy: -504.837 where: short stacking energy: -206.657 Base-Backbone interact. energy: -1.132 local terms energy: -244.122816 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -910.284890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.284890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.284890 (E_RNA) where: Base-Base interactions energy: -521.702 where: short stacking energy: -213.476 Base-Backbone interact. energy: 0.892 local terms energy: -218.475512 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -870.584035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.584035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.984035 (E_RNA) where: Base-Base interactions energy: -496.861 where: short stacking energy: -195.459 Base-Backbone interact. energy: -1.656 local terms energy: -206.467345 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1160.452061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.452061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.452061 (E_RNA) where: Base-Base interactions energy: -695.343 where: short stacking energy: -273.879 Base-Backbone interact. energy: -1.443 local terms energy: -292.666669 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -67.421 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -76.667 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1125.884742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.884742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.084742 (E_RNA) where: Base-Base interactions energy: -686.192 where: short stacking energy: -275.249 Base-Backbone interact. energy: -1.051 local terms energy: -274.841335 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -60.825 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -80.805 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1116.144983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.144983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.144983 (E_RNA) where: Base-Base interactions energy: -660.973 where: short stacking energy: -269.041 Base-Backbone interact. energy: -0.824 local terms energy: -283.348371 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -80.058 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1021.188521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.188521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.788521 (E_RNA) where: Base-Base interactions energy: -601.207 where: short stacking energy: -260.676 Base-Backbone interact. energy: 0.954 local terms energy: -253.535515 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1046.067663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.067663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.267663 (E_RNA) where: Base-Base interactions energy: -604.604 where: short stacking energy: -239.632 Base-Backbone interact. energy: 0.186 local terms energy: -268.849353 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -987.147819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.147819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.347819 (E_RNA) where: Base-Base interactions energy: -555.792 where: short stacking energy: -229.538 Base-Backbone interact. energy: -0.371 local terms energy: -267.184363 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -935.915328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.915328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.715328 (E_RNA) where: Base-Base interactions energy: -502.099 where: short stacking energy: -215.715 Base-Backbone interact. energy: -1.143 local terms energy: -263.473464 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -917.290682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.290682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.690682 (E_RNA) where: Base-Base interactions energy: -528.008 where: short stacking energy: -203.769 Base-Backbone interact. energy: -0.572 local terms energy: -223.110372 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -888.441141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.441141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.641141 (E_RNA) where: Base-Base interactions energy: -500.388 where: short stacking energy: -191.032 Base-Backbone interact. energy: -1.369 local terms energy: -213.884418 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -899.281105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.281105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.681105 (E_RNA) where: Base-Base interactions energy: -506.493 where: short stacking energy: -223.478 Base-Backbone interact. energy: -0.331 local terms energy: -226.857236 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1165.089765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.089765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.289765 (E_RNA) where: Base-Base interactions energy: -693.798 where: short stacking energy: -285.417 Base-Backbone interact. energy: -0.889 local terms energy: -297.602190 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -79.692 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1140.209183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.209183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.409183 (E_RNA) where: Base-Base interactions energy: -675.927 where: short stacking energy: -277.903 Base-Backbone interact. energy: -2.973 local terms energy: -297.510084 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -66.303 flat angles P-C4'-P energy: -47.048 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1096.000403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.000403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.000403 (E_RNA) where: Base-Base interactions energy: -644.009 where: short stacking energy: -271.310 Base-Backbone interact. energy: -0.157 local terms energy: -280.834532 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -75.027 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1020.280069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.280069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.480069 (E_RNA) where: Base-Base interactions energy: -591.085 where: short stacking energy: -247.887 Base-Backbone interact. energy: -1.530 local terms energy: -263.865884 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1040.707905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.707905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.707905 (E_RNA) where: Base-Base interactions energy: -602.815 where: short stacking energy: -245.919 Base-Backbone interact. energy: -0.070 local terms energy: -266.823129 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -65.841 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -976.327197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.327197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.327197 (E_RNA) where: Base-Base interactions energy: -569.093 where: short stacking energy: -231.665 Base-Backbone interact. energy: -1.745 local terms energy: -234.489646 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -60.232 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -943.392524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.392524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.992524 (E_RNA) where: Base-Base interactions energy: -533.619 where: short stacking energy: -216.047 Base-Backbone interact. energy: -0.949 local terms energy: -241.424883 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -922.668184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.668184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.068184 (E_RNA) where: Base-Base interactions energy: -534.696 where: short stacking energy: -218.311 Base-Backbone interact. energy: -0.271 local terms energy: -222.100718 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -894.125612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.125612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.125612 (E_RNA) where: Base-Base interactions energy: -499.909 where: short stacking energy: -202.509 Base-Backbone interact. energy: -1.839 local terms energy: -230.377517 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -845.295968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.295968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.895968 (E_RNA) where: Base-Base interactions energy: -484.891 where: short stacking energy: -183.042 Base-Backbone interact. energy: -1.106 local terms energy: -191.899196 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1160.816163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.816163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.016163 (E_RNA) where: Base-Base interactions energy: -686.115 where: short stacking energy: -278.691 Base-Backbone interact. energy: -2.237 local terms energy: -299.664424 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -75.407 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1138.705424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.705424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.105424 (E_RNA) where: Base-Base interactions energy: -678.998 where: short stacking energy: -293.650 Base-Backbone interact. energy: 0.397 local terms energy: -294.504239 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -78.029 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1105.306332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.306332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.706332 (E_RNA) where: Base-Base interactions energy: -647.690 where: short stacking energy: -285.313 Base-Backbone interact. energy: -1.292 local terms energy: -290.724498 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -81.924 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1051.745189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.745189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.545189 (E_RNA) where: Base-Base interactions energy: -617.950 where: short stacking energy: -264.241 Base-Backbone interact. energy: -1.026 local terms energy: -263.569312 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -74.103 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1042.990977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.990977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.190977 (E_RNA) where: Base-Base interactions energy: -613.210 where: short stacking energy: -256.441 Base-Backbone interact. energy: -1.244 local terms energy: -264.736331 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -66.179 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -73.793 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -979.018039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.018039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.218039 (E_RNA) where: Base-Base interactions energy: -557.951 where: short stacking energy: -250.645 Base-Backbone interact. energy: -1.523 local terms energy: -246.744167 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -967.670313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.670313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.070313 (E_RNA) where: Base-Base interactions energy: -560.367 where: short stacking energy: -234.493 Base-Backbone interact. energy: 1.734 local terms energy: -243.437996 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -895.481654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.481654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.681654 (E_RNA) where: Base-Base interactions energy: -493.384 where: short stacking energy: -187.217 Base-Backbone interact. energy: -0.011 local terms energy: -229.286929 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -911.256131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.256131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.056131 (E_RNA) where: Base-Base interactions energy: -507.900 where: short stacking energy: -214.262 Base-Backbone interact. energy: -1.587 local terms energy: -232.568899 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -57.711 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -875.765271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.765271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.365271 (E_RNA) where: Base-Base interactions energy: -494.646 where: short stacking energy: -218.530 Base-Backbone interact. energy: -1.020 local terms energy: -212.699189 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1145.345794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.345794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.945794 (E_RNA) where: Base-Base interactions energy: -679.173 where: short stacking energy: -274.052 Base-Backbone interact. energy: -1.507 local terms energy: -297.265470 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -48.236 tors. eta vs tors. theta energy: -79.878 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1150.800719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.800719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.800719 (E_RNA) where: Base-Base interactions energy: -701.077 where: short stacking energy: -279.119 Base-Backbone interact. energy: -1.786 local terms energy: -276.937185 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -70.376 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1099.384220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.384220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.784220 (E_RNA) where: Base-Base interactions energy: -657.077 where: short stacking energy: -269.792 Base-Backbone interact. energy: -0.850 local terms energy: -275.857085 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -76.483 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1051.238265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.238265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.238265 (E_RNA) where: Base-Base interactions energy: -611.500 where: short stacking energy: -241.456 Base-Backbone interact. energy: -0.354 local terms energy: -268.384781 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1010.162187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.162187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.162187 (E_RNA) where: Base-Base interactions energy: -591.568 where: short stacking energy: -249.209 Base-Backbone interact. energy: -0.879 local terms energy: -246.715170 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1004.369374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.369374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.369374 (E_RNA) where: Base-Base interactions energy: -600.729 where: short stacking energy: -223.122 Base-Backbone interact. energy: -0.002 local terms energy: -241.638550 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -58.841 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -964.703202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.703202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.503202 (E_RNA) where: Base-Base interactions energy: -537.701 where: short stacking energy: -232.970 Base-Backbone interact. energy: -0.863 local terms energy: -256.939190 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -63.947 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -919.918648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.918648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.518648 (E_RNA) where: Base-Base interactions energy: -529.160 where: short stacking energy: -217.567 Base-Backbone interact. energy: -2.175 local terms energy: -221.183933 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -874.519023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.519023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.719023 (E_RNA) where: Base-Base interactions energy: -501.658 where: short stacking energy: -205.532 Base-Backbone interact. energy: 0.493 local terms energy: -218.554022 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -886.069622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.069622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.069622 (E_RNA) where: Base-Base interactions energy: -503.108 where: short stacking energy: -211.166 Base-Backbone interact. energy: 0.788 local terms energy: -212.749789 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1148.861765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.861765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.261765 (E_RNA) where: Base-Base interactions energy: -692.172 where: short stacking energy: -286.864 Base-Backbone interact. energy: -0.956 local terms energy: -290.133953 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -52.429 tors. eta vs tors. theta energy: -74.554 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1127.951469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.951469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.551469 (E_RNA) where: Base-Base interactions energy: -670.498 where: short stacking energy: -274.611 Base-Backbone interact. energy: 1.014 local terms energy: -291.067378 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -60.081 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -84.850 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1109.719892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.719892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.719892 (E_RNA) where: Base-Base interactions energy: -664.432 where: short stacking energy: -256.207 Base-Backbone interact. energy: -3.126 local terms energy: -271.161277 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -62.800 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -69.150 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1029.646877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.646877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.646877 (E_RNA) where: Base-Base interactions energy: -597.487 where: short stacking energy: -264.925 Base-Backbone interact. energy: -0.453 local terms energy: -260.706941 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -63.737 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -78.869 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -981.136542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.136542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.736542 (E_RNA) where: Base-Base interactions energy: -564.131 where: short stacking energy: -242.332 Base-Backbone interact. energy: -0.235 local terms energy: -249.370642 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -968.029318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.029318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.229318 (E_RNA) where: Base-Base interactions energy: -561.732 where: short stacking energy: -248.683 Base-Backbone interact. energy: 0.552 local terms energy: -243.050031 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -66.160 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -994.240711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.240711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.640711 (E_RNA) where: Base-Base interactions energy: -575.263 where: short stacking energy: -236.331 Base-Backbone interact. energy: -0.610 local terms energy: -252.767826 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -921.253427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.253427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.453427 (E_RNA) where: Base-Base interactions energy: -512.764 where: short stacking energy: -203.660 Base-Backbone interact. energy: 1.273 local terms energy: -254.962584 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -59.823 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -882.167012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.167012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.967012 (E_RNA) where: Base-Base interactions energy: -501.187 where: short stacking energy: -181.946 Base-Backbone interact. energy: -0.928 local terms energy: -219.851696 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -888.067555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.067555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.667555 (E_RNA) where: Base-Base interactions energy: -513.930 where: short stacking energy: -210.409 Base-Backbone interact. energy: -1.254 local terms energy: -205.483055 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1157.967266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.967266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.367266 (E_RNA) where: Base-Base interactions energy: -690.766 where: short stacking energy: -281.662 Base-Backbone interact. energy: -1.554 local terms energy: -300.046744 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -80.005 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1135.356056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.356056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.756056 (E_RNA) where: Base-Base interactions energy: -677.905 where: short stacking energy: -279.361 Base-Backbone interact. energy: 0.862 local terms energy: -292.713255 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -81.102 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1105.478376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.478376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.478376 (E_RNA) where: Base-Base interactions energy: -647.657 where: short stacking energy: -272.715 Base-Backbone interact. energy: -1.223 local terms energy: -285.598478 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -79.375 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1077.709463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.709463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.709463 (E_RNA) where: Base-Base interactions energy: -628.680 where: short stacking energy: -251.510 Base-Backbone interact. energy: -3.007 local terms energy: -275.022427 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -77.302 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1023.501093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.501093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.301093 (E_RNA) where: Base-Base interactions energy: -589.451 where: short stacking energy: -244.259 Base-Backbone interact. energy: -0.804 local terms energy: -264.046354 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -65.988 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -968.493901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.493901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.293901 (E_RNA) where: Base-Base interactions energy: -562.330 where: short stacking energy: -225.331 Base-Backbone interact. energy: -1.286 local terms energy: -235.677650 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -938.455183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.455183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.455183 (E_RNA) where: Base-Base interactions energy: -540.543 where: short stacking energy: -221.195 Base-Backbone interact. energy: -1.308 local terms energy: -234.603987 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -53.956 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -930.518429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.518429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.118429 (E_RNA) where: Base-Base interactions energy: -546.237 where: short stacking energy: -226.387 Base-Backbone interact. energy: -1.529 local terms energy: -224.352557 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -898.043283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.043283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.643283 (E_RNA) where: Base-Base interactions energy: -514.893 where: short stacking energy: -182.176 Base-Backbone interact. energy: -0.488 local terms energy: -215.262183 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -906.511546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.511546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.911546 (E_RNA) where: Base-Base interactions energy: -535.430 where: short stacking energy: -199.728 Base-Backbone interact. energy: -0.301 local terms energy: -214.180531 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1168.586447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.586447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.186447 (E_RNA) where: Base-Base interactions energy: -698.083 where: short stacking energy: -279.936 Base-Backbone interact. energy: -1.369 local terms energy: -301.734204 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -70.516 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -76.551 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1125.568186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.568186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.768186 (E_RNA) where: Base-Base interactions energy: -656.699 where: short stacking energy: -279.578 Base-Backbone interact. energy: -1.880 local terms energy: -294.188272 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -82.368 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1110.791925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.791925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.191925 (E_RNA) where: Base-Base interactions energy: -667.703 where: short stacking energy: -278.294 Base-Backbone interact. energy: -1.503 local terms energy: -275.985795 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -78.656 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1027.107101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.107101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.707101 (E_RNA) where: Base-Base interactions energy: -593.543 where: short stacking energy: -250.359 Base-Backbone interact. energy: -0.587 local terms energy: -265.577328 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -48.318 tors. eta vs tors. theta energy: -72.022 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1080.342959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.342959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.542959 (E_RNA) where: Base-Base interactions energy: -643.133 where: short stacking energy: -249.884 Base-Backbone interact. energy: -4.470 local terms energy: -259.939084 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -967.357578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.357578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.357578 (E_RNA) where: Base-Base interactions energy: -553.886 where: short stacking energy: -220.970 Base-Backbone interact. energy: -1.265 local terms energy: -250.206962 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -946.967753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.967753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.967753 (E_RNA) where: Base-Base interactions energy: -537.491 where: short stacking energy: -221.618 Base-Backbone interact. energy: -0.342 local terms energy: -247.134707 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -915.112172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.112172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.912172 (E_RNA) where: Base-Base interactions energy: -509.201 where: short stacking energy: -203.039 Base-Backbone interact. energy: -0.144 local terms energy: -236.567664 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -922.681703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.681703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.681703 (E_RNA) where: Base-Base interactions energy: -536.413 where: short stacking energy: -202.618 Base-Backbone interact. energy: -0.986 local terms energy: -223.282626 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -869.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.715805 (E_RNA) where: Base-Base interactions energy: -498.717 where: short stacking energy: -200.380 Base-Backbone interact. energy: -1.781 local terms energy: -201.217872 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1139.674458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.674458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.274458 (E_RNA) where: Base-Base interactions energy: -664.592 where: short stacking energy: -288.081 Base-Backbone interact. energy: -1.791 local terms energy: -305.891892 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -84.389 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1137.510284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.510284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.710284 (E_RNA) where: Base-Base interactions energy: -688.461 where: short stacking energy: -276.047 Base-Backbone interact. energy: -2.488 local terms energy: -282.760824 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -64.238 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -77.921 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1116.602150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.602150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.802150 (E_RNA) where: Base-Base interactions energy: -668.615 where: short stacking energy: -279.746 Base-Backbone interact. energy: -1.951 local terms energy: -282.236025 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -81.965 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1028.546408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.546408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.746408 (E_RNA) where: Base-Base interactions energy: -590.693 where: short stacking energy: -240.949 Base-Backbone interact. energy: -0.418 local terms energy: -264.635137 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1111.822564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.822564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.022564 (E_RNA) where: Base-Base interactions energy: -664.388 where: short stacking energy: -282.268 Base-Backbone interact. energy: 0.372 local terms energy: -275.006585 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -83.729 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -975.629017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.629017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.829017 (E_RNA) where: Base-Base interactions energy: -552.499 where: short stacking energy: -231.379 Base-Backbone interact. energy: -0.336 local terms energy: -258.993456 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -46.713 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -941.794012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.794012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.394012 (E_RNA) where: Base-Base interactions energy: -533.034 where: short stacking energy: -221.384 Base-Backbone interact. energy: 0.117 local terms energy: -241.476465 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -944.707591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.707591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.907591 (E_RNA) where: Base-Base interactions energy: -575.634 where: short stacking energy: -226.613 Base-Backbone interact. energy: 2.008 local terms energy: -207.281765 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -933.885202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.885202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.285202 (E_RNA) where: Base-Base interactions energy: -534.113 where: short stacking energy: -216.283 Base-Backbone interact. energy: 2.589 local terms energy: -236.761492 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -899.778979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.778979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.578979 (E_RNA) where: Base-Base interactions energy: -509.124 where: short stacking energy: -196.129 Base-Backbone interact. energy: 1.104 local terms energy: -222.558776 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1131.194537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.194537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.994537 (E_RNA) where: Base-Base interactions energy: -657.822 where: short stacking energy: -273.179 Base-Backbone interact. energy: 0.608 local terms energy: -304.781067 where: bonds (distance) C4'-P energy: -59.732 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -52.910 tors. eta vs tors. theta energy: -81.540 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1125.544388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.544388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.544388 (E_RNA) where: Base-Base interactions energy: -680.199 where: short stacking energy: -284.301 Base-Backbone interact. energy: -2.100 local terms energy: -281.245336 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -64.694 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -83.033 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1111.493995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.493995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.893995 (E_RNA) where: Base-Base interactions energy: -653.578 where: short stacking energy: -273.620 Base-Backbone interact. energy: -1.119 local terms energy: -291.197455 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -86.210 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1120.919190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.919190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.919190 (E_RNA) where: Base-Base interactions energy: -663.993 where: short stacking energy: -275.726 Base-Backbone interact. energy: -1.177 local terms energy: -284.749540 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -81.720 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1004.425710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.425710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.425710 (E_RNA) where: Base-Base interactions energy: -582.398 where: short stacking energy: -244.706 Base-Backbone interact. energy: -1.445 local terms energy: -249.583575 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -980.752012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.752012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.352012 (E_RNA) where: Base-Base interactions energy: -575.952 where: short stacking energy: -244.672 Base-Backbone interact. energy: -1.726 local terms energy: -235.674399 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -943.612550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.612550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.412550 (E_RNA) where: Base-Base interactions energy: -554.079 where: short stacking energy: -245.859 Base-Backbone interact. energy: -1.269 local terms energy: -228.064052 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -916.762685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.762685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.962685 (E_RNA) where: Base-Base interactions energy: -527.438 where: short stacking energy: -217.473 Base-Backbone interact. energy: -1.115 local terms energy: -215.409033 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -948.761027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.761027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.761027 (E_RNA) where: Base-Base interactions energy: -549.107 where: short stacking energy: -216.625 Base-Backbone interact. energy: 2.142 local terms energy: -239.796364 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -919.191978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.191978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.991978 (E_RNA) where: Base-Base interactions energy: -541.149 where: short stacking energy: -210.363 Base-Backbone interact. energy: -0.885 local terms energy: -207.958786 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -56.695 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1132.813570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.813570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.213570 (E_RNA) where: Base-Base interactions energy: -667.833 where: short stacking energy: -262.597 Base-Backbone interact. energy: 0.152 local terms energy: -299.532305 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -67.110 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -78.683 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1104.429948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.429948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.829948 (E_RNA) where: Base-Base interactions energy: -649.913 where: short stacking energy: -263.467 Base-Backbone interact. energy: -1.835 local terms energy: -287.082334 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -79.894 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1138.074693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.074693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.874693 (E_RNA) where: Base-Base interactions energy: -668.575 where: short stacking energy: -277.527 Base-Backbone interact. energy: -1.291 local terms energy: -299.009092 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -82.249 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1084.427358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.427358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.427358 (E_RNA) where: Base-Base interactions energy: -646.832 where: short stacking energy: -267.539 Base-Backbone interact. energy: 0.352 local terms energy: -275.947780 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -79.097 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -994.696075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.696075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.896075 (E_RNA) where: Base-Base interactions energy: -560.702 where: short stacking energy: -235.392 Base-Backbone interact. energy: -0.800 local terms energy: -260.394499 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -63.417 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -969.482765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.482765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.682765 (E_RNA) where: Base-Base interactions energy: -573.057 where: short stacking energy: -213.739 Base-Backbone interact. energy: -3.559 local terms energy: -229.066930 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -933.803137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.803137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.403137 (E_RNA) where: Base-Base interactions energy: -528.593 where: short stacking energy: -213.989 Base-Backbone interact. energy: -1.464 local terms energy: -236.346598 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -939.335469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.335469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.335469 (E_RNA) where: Base-Base interactions energy: -534.000 where: short stacking energy: -208.995 Base-Backbone interact. energy: 2.049 local terms energy: -236.385120 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -906.829617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.829617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.829617 (E_RNA) where: Base-Base interactions energy: -507.769 where: short stacking energy: -204.390 Base-Backbone interact. energy: -0.142 local terms energy: -236.918344 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -54.738 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -879.832793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.832793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.432793 (E_RNA) where: Base-Base interactions energy: -501.518 where: short stacking energy: -194.320 Base-Backbone interact. energy: -1.496 local terms energy: -209.418674 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1132.666326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.666326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.866326 (E_RNA) where: Base-Base interactions energy: -664.682 where: short stacking energy: -285.333 Base-Backbone interact. energy: -0.661 local terms energy: -303.523109 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -58.824 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -83.352 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1111.883076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.883076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.283076 (E_RNA) where: Base-Base interactions energy: -656.185 where: short stacking energy: -267.393 Base-Backbone interact. energy: -1.377 local terms energy: -288.720729 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1144.458586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.458586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.258586 (E_RNA) where: Base-Base interactions energy: -684.308 where: short stacking energy: -273.334 Base-Backbone interact. energy: -1.045 local terms energy: -289.905235 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -81.574 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1040.601394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.601394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.601394 (E_RNA) where: Base-Base interactions energy: -590.817 where: short stacking energy: -252.812 Base-Backbone interact. energy: -0.711 local terms energy: -278.073223 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1058.634249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.634249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.234249 (E_RNA) where: Base-Base interactions energy: -642.012 where: short stacking energy: -262.485 Base-Backbone interact. energy: -0.702 local terms energy: -248.520524 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -68.838 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -967.551932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.551932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.951932 (E_RNA) where: Base-Base interactions energy: -555.882 where: short stacking energy: -223.448 Base-Backbone interact. energy: -0.939 local terms energy: -245.131311 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -950.445258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.445258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.045258 (E_RNA) where: Base-Base interactions energy: -549.129 where: short stacking energy: -217.727 Base-Backbone interact. energy: -0.788 local terms energy: -233.127753 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -930.556995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.556995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.756995 (E_RNA) where: Base-Base interactions energy: -551.766 where: short stacking energy: -223.990 Base-Backbone interact. energy: 0.094 local terms energy: -215.084676 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -905.226318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.226318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.226318 (E_RNA) where: Base-Base interactions energy: -509.364 where: short stacking energy: -210.270 Base-Backbone interact. energy: -1.672 local terms energy: -232.190213 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -59.101 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -892.969401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.969401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.769401 (E_RNA) where: Base-Base interactions energy: -513.039 where: short stacking energy: -190.454 Base-Backbone interact. energy: -1.431 local terms energy: -209.299834 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1135.259239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.259239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.859239 (E_RNA) where: Base-Base interactions energy: -655.194 where: short stacking energy: -273.054 Base-Backbone interact. energy: -0.620 local terms energy: -312.044908 where: bonds (distance) C4'-P energy: -62.428 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -85.150 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1111.650184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.650184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.450184 (E_RNA) where: Base-Base interactions energy: -643.196 where: short stacking energy: -273.563 Base-Backbone interact. energy: -0.079 local terms energy: -299.175455 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -85.023 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1131.203596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.203596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.203596 (E_RNA) where: Base-Base interactions energy: -679.550 where: short stacking energy: -279.746 Base-Backbone interact. energy: -2.604 local terms energy: -278.049829 where: bonds (distance) C4'-P energy: -57.530 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -74.648 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1041.660139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.660139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.460139 (E_RNA) where: Base-Base interactions energy: -593.832 where: short stacking energy: -251.443 Base-Backbone interact. energy: -0.891 local terms energy: -277.736855 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -62.115 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -68.985 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1056.114190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.114190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.914190 (E_RNA) where: Base-Base interactions energy: -624.202 where: short stacking energy: -249.235 Base-Backbone interact. energy: -1.900 local terms energy: -269.812189 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1000.815978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.815978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.215978 (E_RNA) where: Base-Base interactions energy: -569.653 where: short stacking energy: -234.380 Base-Backbone interact. energy: -2.149 local terms energy: -263.413577 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -959.823067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.823067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.223067 (E_RNA) where: Base-Base interactions energy: -539.537 where: short stacking energy: -227.994 Base-Backbone interact. energy: -2.178 local terms energy: -252.507505 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -905.101737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.101737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.101737 (E_RNA) where: Base-Base interactions energy: -527.152 where: short stacking energy: -215.212 Base-Backbone interact. energy: 2.737 local terms energy: -218.686947 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -902.334409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.334409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.134409 (E_RNA) where: Base-Base interactions energy: -503.051 where: short stacking energy: -208.986 Base-Backbone interact. energy: 0.056 local terms energy: -230.138865 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -879.498435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.498435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.098435 (E_RNA) where: Base-Base interactions energy: -487.928 where: short stacking energy: -203.817 Base-Backbone interact. energy: -0.759 local terms energy: -223.411073 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1127.342251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.342251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.742251 (E_RNA) where: Base-Base interactions energy: -657.278 where: short stacking energy: -277.959 Base-Backbone interact. energy: -0.357 local terms energy: -304.107029 where: bonds (distance) C4'-P energy: -59.958 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -85.096 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1148.305663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.305663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.305663 (E_RNA) where: Base-Base interactions energy: -678.844 where: short stacking energy: -293.013 Base-Backbone interact. energy: -1.089 local terms energy: -297.372548 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -89.253 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1084.553031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.553031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.553031 (E_RNA) where: Base-Base interactions energy: -631.990 where: short stacking energy: -256.554 Base-Backbone interact. energy: -0.451 local terms energy: -281.112582 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -75.677 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1077.405217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.405217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.805217 (E_RNA) where: Base-Base interactions energy: -647.703 where: short stacking energy: -274.060 Base-Backbone interact. energy: -2.208 local terms energy: -261.894071 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -77.889 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -998.815451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.815451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.815451 (E_RNA) where: Base-Base interactions energy: -572.085 where: short stacking energy: -242.392 Base-Backbone interact. energy: 0.842 local terms energy: -256.572471 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -63.967 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -998.656200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.656200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.256200 (E_RNA) where: Base-Base interactions energy: -573.627 where: short stacking energy: -238.597 Base-Backbone interact. energy: -1.233 local terms energy: -256.396487 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -69.528 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -964.619290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.619290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.019290 (E_RNA) where: Base-Base interactions energy: -532.475 where: short stacking energy: -227.832 Base-Backbone interact. energy: -2.162 local terms energy: -264.382563 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -67.351 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -945.420945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.420945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.820945 (E_RNA) where: Base-Base interactions energy: -524.667 where: short stacking energy: -216.315 Base-Backbone interact. energy: -1.019 local terms energy: -254.135086 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -906.332294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.332294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.532294 (E_RNA) where: Base-Base interactions energy: -540.482 where: short stacking energy: -219.584 Base-Backbone interact. energy: -1.362 local terms energy: -200.688373 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -887.549711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.549711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.149711 (E_RNA) where: Base-Base interactions energy: -490.842 where: short stacking energy: -202.915 Base-Backbone interact. energy: -1.649 local terms energy: -227.658588 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1158.582356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.582356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.782356 (E_RNA) where: Base-Base interactions energy: -686.435 where: short stacking energy: -287.841 Base-Backbone interact. energy: 1.595 local terms energy: -300.942279 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -67.403 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -88.898 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1099.003829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.003829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.203829 (E_RNA) where: Base-Base interactions energy: -652.834 where: short stacking energy: -273.546 Base-Backbone interact. energy: -1.707 local terms energy: -280.662860 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -87.728 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1077.788302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.788302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.788302 (E_RNA) where: Base-Base interactions energy: -628.722 where: short stacking energy: -252.878 Base-Backbone interact. energy: 0.128 local terms energy: -278.194596 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -75.408 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1056.705598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.705598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.105598 (E_RNA) where: Base-Base interactions energy: -624.659 where: short stacking energy: -254.502 Base-Backbone interact. energy: 1.126 local terms energy: -267.572639 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1021.587675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.587675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.187675 (E_RNA) where: Base-Base interactions energy: -589.696 where: short stacking energy: -257.902 Base-Backbone interact. energy: -1.048 local terms energy: -263.443638 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -76.495 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -985.473406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.473406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.873406 (E_RNA) where: Base-Base interactions energy: -567.154 where: short stacking energy: -236.578 Base-Backbone interact. energy: 0.246 local terms energy: -252.965279 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -61.607 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -967.625773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.625773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.625773 (E_RNA) where: Base-Base interactions energy: -577.075 where: short stacking energy: -229.383 Base-Backbone interact. energy: 0.981 local terms energy: -229.531876 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -925.607640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.607640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.607640 (E_RNA) where: Base-Base interactions energy: -533.203 where: short stacking energy: -218.798 Base-Backbone interact. energy: -1.371 local terms energy: -229.033807 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -890.459804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.459804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.659804 (E_RNA) where: Base-Base interactions energy: -521.640 where: short stacking energy: -206.242 Base-Backbone interact. energy: 1.615 local terms energy: -206.634939 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -855.404186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.404186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.204186 (E_RNA) where: Base-Base interactions energy: -464.082 where: short stacking energy: -194.289 Base-Backbone interact. energy: -0.033 local terms energy: -222.088859 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1178.846453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.846453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.846453 (E_RNA) where: Base-Base interactions energy: -699.353 where: short stacking energy: -291.631 Base-Backbone interact. energy: -2.256 local terms energy: -306.238262 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -47.727 tors. eta vs tors. theta energy: -84.684 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1087.208870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.208870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.808870 (E_RNA) where: Base-Base interactions energy: -629.905 where: short stacking energy: -272.972 Base-Backbone interact. energy: 1.114 local terms energy: -291.018096 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -84.572 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1095.340384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.340384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.340384 (E_RNA) where: Base-Base interactions energy: -641.090 where: short stacking energy: -256.754 Base-Backbone interact. energy: -1.233 local terms energy: -282.017422 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -63.377 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -73.057 Dist. restrs. and SS energy: -171.000 (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: 497 Temperature: 1.050000 Total energy: -1053.823633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.823633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.023633 (E_RNA) where: Base-Base interactions energy: -618.455 where: short stacking energy: -272.200 Base-Backbone interact. energy: -0.562 local terms energy: -271.006805 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -78.139 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1082.245088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.245088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.445088 (E_RNA) where: Base-Base interactions energy: -645.710 where: short stacking energy: -270.287 Base-Backbone interact. energy: 0.424 local terms energy: -264.158885 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -77.178 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -994.247631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.247631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.647631 (E_RNA) where: Base-Base interactions energy: -580.572 where: short stacking energy: -230.991 Base-Backbone interact. energy: -0.783 local terms energy: -247.292737 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -949.081506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.081506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.081506 (E_RNA) where: Base-Base interactions energy: -538.911 where: short stacking energy: -223.707 Base-Backbone interact. energy: -0.527 local terms energy: -238.643340 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -54.623 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -950.375386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.375386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.975386 (E_RNA) where: Base-Base interactions energy: -547.563 where: short stacking energy: -233.262 Base-Backbone interact. energy: -0.229 local terms energy: -235.183528 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -921.459251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.459251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.059251 (E_RNA) where: Base-Base interactions energy: -514.231 where: short stacking energy: -209.772 Base-Backbone interact. energy: -1.271 local terms energy: -238.557640 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -847.756220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.756220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.156220 (E_RNA) where: Base-Base interactions energy: -482.162 where: short stacking energy: -187.503 Base-Backbone interact. energy: -1.948 local terms energy: -198.045657 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1177.936968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.936968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.136968 (E_RNA) where: Base-Base interactions energy: -698.191 where: short stacking energy: -282.637 Base-Backbone interact. energy: -1.341 local terms energy: -305.605413 where: bonds (distance) C4'-P energy: -54.834 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -47.006 tors. eta vs tors. theta energy: -82.374 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1114.351136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.351136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.751136 (E_RNA) where: Base-Base interactions energy: -644.259 where: short stacking energy: -272.050 Base-Backbone interact. energy: -1.436 local terms energy: -303.057083 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -60.762 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -82.915 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1094.054769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.054769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.054769 (E_RNA) where: Base-Base interactions energy: -655.040 where: short stacking energy: -276.217 Base-Backbone interact. energy: -0.333 local terms energy: -267.681519 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -75.552 Dist. restrs. and SS energy: -171.000 (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: 498 Temperature: 1.050000 Total energy: -1052.828851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.828851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.828851 (E_RNA) where: Base-Base interactions energy: -605.753 where: short stacking energy: -262.776 Base-Backbone interact. energy: -1.768 local terms energy: -283.308451 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -81.286 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1092.833156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.833156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.633156 (E_RNA) where: Base-Base interactions energy: -646.797 where: short stacking energy: -258.041 Base-Backbone interact. energy: 1.031 local terms energy: -277.867039 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -77.179 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1007.522435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.522435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.522435 (E_RNA) where: Base-Base interactions energy: -577.494 where: short stacking energy: -244.472 Base-Backbone interact. energy: -2.943 local terms energy: -265.084765 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -960.358031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.358031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.158031 (E_RNA) where: Base-Base interactions energy: -542.946 where: short stacking energy: -227.979 Base-Backbone interact. energy: -0.969 local terms energy: -247.242469 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -984.285406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.285406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.885406 (E_RNA) where: Base-Base interactions energy: -566.492 where: short stacking energy: -229.343 Base-Backbone interact. energy: 0.494 local terms energy: -250.887497 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -66.751 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -893.905129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.905129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.305129 (E_RNA) where: Base-Base interactions energy: -503.776 where: short stacking energy: -214.996 Base-Backbone interact. energy: -1.116 local terms energy: -223.412910 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -56.695 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -845.311245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.311245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.711245 (E_RNA) where: Base-Base interactions energy: -473.802 where: short stacking energy: -184.885 Base-Backbone interact. energy: -0.228 local terms energy: -205.680879 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1182.771231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.771231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.971231 (E_RNA) where: Base-Base interactions energy: -712.035 where: short stacking energy: -303.970 Base-Backbone interact. energy: -1.038 local terms energy: -296.897913 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -86.129 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1112.632963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.632963 (E_RNA) where: Base-Base interactions energy: -664.385 where: short stacking energy: -276.911 Base-Backbone interact. energy: -0.293 local terms energy: -285.955441 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1086.545656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.545656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.945656 (E_RNA) where: Base-Base interactions energy: -633.935 where: short stacking energy: -285.817 Base-Backbone interact. energy: -2.113 local terms energy: -284.897327 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -79.136 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1067.444058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.444058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.444058 (E_RNA) where: Base-Base interactions energy: -621.155 where: short stacking energy: -249.859 Base-Backbone interact. energy: -1.859 local terms energy: -273.430410 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1018.125145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.125145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.925145 (E_RNA) where: Base-Base interactions energy: -594.779 where: short stacking energy: -248.524 Base-Backbone interact. energy: -1.129 local terms energy: -253.017150 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1019.255195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.255195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.455195 (E_RNA) where: Base-Base interactions energy: -599.742 where: short stacking energy: -250.701 Base-Backbone interact. energy: -0.542 local terms energy: -255.171621 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -65.036 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -943.429106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.429106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.029106 (E_RNA) where: Base-Base interactions energy: -544.620 where: short stacking energy: -225.189 Base-Backbone interact. energy: -0.366 local terms energy: -231.042404 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -945.194088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.194088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.194088 (E_RNA) where: Base-Base interactions energy: -534.281 where: short stacking energy: -230.321 Base-Backbone interact. energy: -1.373 local terms energy: -238.540264 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -910.344060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.344060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.344060 (E_RNA) where: Base-Base interactions energy: -527.156 where: short stacking energy: -226.644 Base-Backbone interact. energy: -2.080 local terms energy: -219.107767 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -845.494524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.494524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.694524 (E_RNA) where: Base-Base interactions energy: -480.405 where: short stacking energy: -180.746 Base-Backbone interact. energy: -0.502 local terms energy: -200.787757 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1174.835325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.835325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.035325 (E_RNA) where: Base-Base interactions energy: -692.853 where: short stacking energy: -282.688 Base-Backbone interact. energy: -3.118 local terms energy: -306.063909 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -86.684 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1134.532522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.532522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.532522 (E_RNA) where: Base-Base interactions energy: -666.440 where: short stacking energy: -280.351 Base-Backbone interact. energy: -0.773 local terms energy: -296.320074 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -81.756 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1067.259384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.259384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.859384 (E_RNA) where: Base-Base interactions energy: -651.275 where: short stacking energy: -254.453 Base-Backbone interact. energy: 1.918 local terms energy: -250.502421 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -68.658 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1070.901311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.901311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.701311 (E_RNA) where: Base-Base interactions energy: -628.447 where: short stacking energy: -255.580 Base-Backbone interact. energy: -1.358 local terms energy: -271.896867 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -75.164 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -997.281820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.281820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.281820 (E_RNA) where: Base-Base interactions energy: -550.388 where: short stacking energy: -233.676 Base-Backbone interact. energy: -1.636 local terms energy: -274.257844 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -985.974807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.974807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.974807 (E_RNA) where: Base-Base interactions energy: -587.755 where: short stacking energy: -235.694 Base-Backbone interact. energy: 1.355 local terms energy: -237.574428 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -59.366 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -970.645639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.645639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.245639 (E_RNA) where: Base-Base interactions energy: -557.938 where: short stacking energy: -225.750 Base-Backbone interact. energy: -1.022 local terms energy: -244.285950 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -65.512 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -920.105905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.105905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.505905 (E_RNA) where: Base-Base interactions energy: -524.622 where: short stacking energy: -218.185 Base-Backbone interact. energy: -0.511 local terms energy: -229.372806 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -920.053868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.053868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.453868 (E_RNA) where: Base-Base interactions energy: -519.798 where: short stacking energy: -211.340 Base-Backbone interact. energy: -1.272 local terms energy: -233.383876 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -883.685748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.685748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.685748 (E_RNA) where: Base-Base interactions energy: -526.986 where: short stacking energy: -211.370 Base-Backbone interact. energy: 4.137 local terms energy: -189.836556 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1169.985489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.985489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.385489 (E_RNA) where: Base-Base interactions energy: -696.241 where: short stacking energy: -286.985 Base-Backbone interact. energy: -2.781 local terms energy: -305.362932 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -65.207 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -88.806 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1130.303951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.303951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.903951 (E_RNA) where: Base-Base interactions energy: -668.799 where: short stacking energy: -279.745 Base-Backbone interact. energy: -1.102 local terms energy: -293.002641 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -82.663 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1083.036088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.036088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.436088 (E_RNA) where: Base-Base interactions energy: -644.894 where: short stacking energy: -264.889 Base-Backbone interact. energy: -0.336 local terms energy: -272.206237 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1068.471019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.471019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.471019 (E_RNA) where: Base-Base interactions energy: -629.584 where: short stacking energy: -240.255 Base-Backbone interact. energy: 0.923 local terms energy: -268.809333 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -74.484 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1005.047246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.047246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.047246 (E_RNA) where: Base-Base interactions energy: -571.947 where: short stacking energy: -252.368 Base-Backbone interact. energy: -0.487 local terms energy: -261.613551 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -974.139462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.139462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.139462 (E_RNA) where: Base-Base interactions energy: -558.881 where: short stacking energy: -234.672 Base-Backbone interact. energy: -0.712 local terms energy: -252.547016 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -974.209352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.209352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.409352 (E_RNA) where: Base-Base interactions energy: -584.190 where: short stacking energy: -247.902 Base-Backbone interact. energy: -1.465 local terms energy: -224.754373 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -920.017928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.017928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.017928 (E_RNA) where: Base-Base interactions energy: -516.490 where: short stacking energy: -216.737 Base-Backbone interact. energy: 0.554 local terms energy: -233.081963 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -931.178499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.178499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.378499 (E_RNA) where: Base-Base interactions energy: -524.327 where: short stacking energy: -205.961 Base-Backbone interact. energy: -0.710 local terms energy: -242.341067 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -880.921709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.921709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.521709 (E_RNA) where: Base-Base interactions energy: -485.265 where: short stacking energy: -200.794 Base-Backbone interact. energy: -2.070 local terms energy: -226.186326 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 39583205 moves confirmed later: 43551307 all moves confirmed: 83134512 percent of confirmed moves: 10.391814 current total energy: -1098.602750 recalc. total energy: -1098.602750 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 47945562 moves confirmed later: 54664828 all moves confirmed: 102610390 percent of confirmed moves: 12.826299 current total energy: -1081.882734 recalc. total energy: -1081.882734 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 38944678 moves confirmed later: 42820949 all moves confirmed: 81765627 percent of confirmed moves: 10.220703 current total energy: -1014.446938 recalc. total energy: -1014.446938 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 39089338 moves confirmed later: 42832411 all moves confirmed: 81921749 percent of confirmed moves: 10.240219 current total energy: -1009.253358 recalc. total energy: -1009.253358 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 43974736 moves confirmed later: 49579481 all moves confirmed: 93554217 percent of confirmed moves: 11.694277 current total energy: -948.419671 recalc. total energy: -948.419671 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 49013314 moves confirmed later: 56101103 all moves confirmed: 105114417 percent of confirmed moves: 13.139302 current total energy: -821.264963 recalc. total energy: -821.264963 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 49655075 moves confirmed later: 56971661 all moves confirmed: 106626736 percent of confirmed moves: 13.328342 current total energy: -904.485983 recalc. total energy: -904.485983 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 49307524 moves confirmed later: 56539599 all moves confirmed: 105847123 percent of confirmed moves: 13.230890 current total energy: -844.917312 recalc. total energy: -844.917312 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 52453015 moves confirmed later: 60442097 all moves confirmed: 112895112 percent of confirmed moves: 14.111889 current total energy: -813.586209 recalc. total energy: -813.586209 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 47987203 moves confirmed later: 54858620 all moves confirmed: 102845823 percent of confirmed moves: 12.855728 current total energy: -800.529697 recalc. total energy: -800.529697 Time of doing 8000000 iterations: 14751.149 seconds